<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:a="http://www.iochem-bd.org/dictionary/adf/"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="adf.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">ADF</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">2019</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2019-11-09</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Sep14-2020 12:19:22</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">0.34</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.01</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">0.38</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">Sep14-2020 12:19:22  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 12:19:22  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">2019-11-09</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Sep14-2020 12:19:22</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="804" startLine="802">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="807" startLine="806">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="815" startLine="809">
                     <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">0.66</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.02</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">0.79</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 2.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="12"
                            units="nonsi:electronvolt">-70.348 -4.706 1.094 14.838 117.594 -43.980 -0.956 23.495 177.742 -5.162 7.884 88.247</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 D S P S D S P D S P</array>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 1 1 2 2 3 2 4 3 3 5 4</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="12">2.00 6.00 3.00 2.00 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">-70.3477 -43.9800 -5.1622 -4.7064 -0.9562 1.0935 7.8841 14.8384 23.4949 88.2471 117.5944 177.7416</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">V</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="1">-0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="1">4.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="1">6.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="1">3.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="1">0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 12:19:22  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 12:19:22  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 12:19:22  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 12:19:23  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Vanadium (TZP, 2p 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">2019-11-09</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Sep14-2020 12:19:24</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</scalar>
               </parameter>
               <parameter dictRef="cc:nodeName">
                  <array dataType="xsd:string" size="28">kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218</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="1670" startLine="1668">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="1673" startLine="1672">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="1681" startLine="1675">
                     <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">0.44</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.01</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">0.48</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">Sep14-2020 12:19:22  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 12:19:22  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 12:19:22  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 12:19:23  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Vanadium (TZP, 2p frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 12:19:24  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 12:19:24  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">2019-11-09</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Sep14-2020 12:19:25</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.1139"
                        y3="7.2630"
                        z3="10.8913"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.2641"
                        y3="4.9486"
                        z3="12.0820"/>
                  <atom elementType="V" id="a3" x3="4.7204" y3="6.8033" z3="6.5513"/>
                  <atom elementType="O" id="a4" x3="7.9166" y3="4.5833" z3="8.3302"/>
                  <atom elementType="O" id="a5" x3="6.0628" y3="5.5710" z3="6.7254"/>
                  <atom elementType="O" id="a6" x3="5.3388" y3="8.2879" z3="7.2469"/>
                  <atom elementType="O" id="a7" x3="4.7060" y3="6.9747" z3="4.9346"/>
                  <atom elementType="V" id="a8" x3="6.5501" y3="5.4503" z3="8.4937"/>
                  <atom elementType="O" id="a9" x3="1.0346" y3="7.2939" z3="8.6715"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.5605"
                        y3="6.1444"
                        z3="8.5719"/>
                  <atom elementType="O"
                        id="a11"
                        x3="5.8667"
                        y3="4.6504"
                        z3="9.9982"/>
                  <atom elementType="O"
                        id="a12"
                        x3="3.4619"
                        y3="8.4636"
                        z3="9.1502"/>
                  <atom elementType="O"
                        id="a13"
                        x3="2.9185"
                        y3="6.8070"
                        z3="6.8809"/>
                  <atom elementType="V"
                        id="a14"
                        x3="5.3572"
                        y3="8.0953"
                        z3="9.1670"/>
                  <atom elementType="V"
                        id="a15"
                        x3="2.6328"
                        y3="6.9922"
                        z3="8.6858"/>
                  <atom elementType="O"
                        id="a16"
                        x3="6.9874"
                        y3="7.0751"
                        z3="8.9793"/>
                  <atom elementType="O"
                        id="a17"
                        x3="5.9438"
                        y3="9.5277"
                        z3="9.6074"/>
                  <atom elementType="V"
                        id="a18"
                        x3="4.4686"
                        y3="5.6542"
                        z3="10.6311"/>
                  <atom elementType="O"
                        id="a19"
                        x3="2.7149"
                        y3="5.8913"
                        z3="10.1532"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.4770"
                        y3="10.0926"
                        z3="8.9874"/>
                  <atom elementType="H"
                        id="a21"
                        x3="8.0527"
                        y3="4.0310"
                        z3="7.5801"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="H2O14V5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">478.6991</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18/h1,5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O5OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.1139,7.263,10.8913;4.2641,4.9486,12.082;4.7204,6.8033,6.5513;7.9166,4.5833,8.3302;6.0628,5.571,6.7254;5.3388,8.2879,7.2469;4.706,6.9747,4.9346;6.5501,5.4503,8.4937;1.0346,7.2939,8.6715;4.5605,6.1444,8.5719;5.8667,4.6504,9.9982;3.4619,8.4636,9.1502;2.9185,6.807,6.8809;5.3572,8.0953,9.167;2.6328,6.9922,8.6858;6.9874,7.0751,8.9793;5.9438,9.5277,9.6074;4.4686,5.6542,10.6311;2.7149,5.8913,10.1532;5.477,10.0926,8.9874;8.0527,4.031,7.5801;/R:/0/N:4,2,7,9,17,11,5,19,13,16,1,6,12,10,8,18,3,15,14/E:(2,3)(6,7)(8,9)(11,12)(16,17)/CRV:2.1,3.1,4.1,14.5,19.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2463" startLine="2461">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2467" startLine="2465">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2476" startLine="2469">
                     <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">Sep14-2020 12:19:24</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="V" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.V</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Sep14-2020 12:19:23</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">Vanadium</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">2p</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">Sep14-2020 12:19:22</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">-5.96199177</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.22544747</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">0.05709224</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">0.22544747</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05709224</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12668179</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">0.03115179</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.104685"
                                 y3="7.276614"
                                 z3="10.882564"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.250596"
                                 y3="4.945237"
                                 z3="12.091275"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.705376"
                                 y3="6.801529"
                                 z3="6.548783"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.994676"
                                 y3="4.517166"
                                 z3="8.3088"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.062236"
                                 y3="5.563728"
                                 z3="6.739265"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.327742"
                                 y3="8.296733"
                                 z3="7.268687"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.697761"
                                 y3="6.976957"
                                 z3="4.930485"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.533269"
                                 y3="5.448256"
                                 z3="8.495097"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.012806"
                                 y3="7.301486"
                                 z3="8.672964"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.55195"
                                 y3="6.144954"
                                 z3="8.574306"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.864081"
                                 y3="4.651831"
                                 z3="9.989029"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.465288"
                                 y3="8.473274"
                                 z3="9.154821"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.902814"
                                 y3="6.806861"
                                 z3="6.876984"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.34014"
                                 y3="8.095585"
                                 z3="9.171413"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.611656"
                                 y3="6.990354"
                                 z3="8.685903"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.964384"
                                 y3="7.067287"
                                 z3="8.984866"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.963967"
                                 y3="9.623223"
                                 z3="9.634996"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.450365"
                                 y3="5.648929"
                                 z3="10.636063"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.695843"
                                 y3="5.88924"
                                 z3="10.158491"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.470356"
                                 y3="10.15848"
                                 z3="8.983093"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="8.179415"
                                 y3="3.922851"
                                 z3="7.531423"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18/h1,5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O5OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.1047,7.2766,10.8826;4.2506,4.9452,12.0913;4.7054,6.8015,6.5488;7.9947,4.5172,8.3088;6.0622,5.5637,6.7393;5.3277,8.2967,7.2687;4.6978,6.977,4.9305;6.5333,5.4483,8.4951;1.0128,7.3015,8.673;4.5519,6.145,8.5743;5.8641,4.6518,9.989;3.4653,8.4733,9.1548;2.9028,6.8069,6.877;5.3401,8.0956,9.1714;2.6117,6.9904,8.6859;6.9644,7.0673,8.9849;5.964,9.6232,9.635;4.4504,5.6489,10.6361;2.6958,5.8892,10.1585;5.4704,10.1585,8.9831;8.1794,3.9229,7.5314;/R:/0/N:4,2,7,9,17,11,5,19,13,16,1,6,12,10,8,18,3,15,14/E:(2,3)(6,7)(8,9)(11,12)(16,17)/CRV:2.1,3.1,4.1,14.5,19.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.99700903</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07442002</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">0.02200168</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">0.07442002</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02200168</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04562784</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">0.01170524</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.104178"
                                 y3="7.28282"
                                 z3="10.86608"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.249361"
                                 y3="4.94259"
                                 z3="12.094271"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.698377"
                                 y3="6.796654"
                                 z3="6.54304"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.012661"
                                 y3="4.495101"
                                 z3="8.295259"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.065936"
                                 y3="5.55469"
                                 z3="6.753216"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.323651"
                                 y3="8.294973"
                                 z3="7.290532"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.699041"
                                 y3="6.977153"
                                 z3="4.93009"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.523966"
                                 y3="5.442925"
                                 z3="8.494195"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.007552"
                                 y3="7.308208"
                                 z3="8.674725"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.555793"
                                 y3="6.143644"
                                 z3="8.575137"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.869082"
                                 y3="4.652185"
                                 z3="9.976168"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.479145"
                                 y3="8.471476"
                                 z3="9.155999"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.897975"
                                 y3="6.804216"
                                 z3="6.873787"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.33021"
                                 y3="8.091433"
                                 z3="9.173445"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.598335"
                                 y3="6.984843"
                                 z3="8.684481"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.949516"
                                 y3="7.053317"
                                 z3="8.986584"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.970004"
                                 y3="9.663639"
                                 z3="9.642171"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.441267"
                                 y3="5.639585"
                                 z3="10.640199"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.689142"
                                 y3="5.885389"
                                 z3="10.161089"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.476698"
                                 y3="10.204108"
                                 z3="8.980959"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="8.207516"
                                 y3="3.911628"
                                 z3="7.527881"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18/h1,5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O5OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.1042,7.2828,10.8661;4.2494,4.9426,12.0943;4.6984,6.7967,6.543;8.0127,4.4951,8.2953;6.0659,5.5547,6.7532;5.3237,8.295,7.2905;4.699,6.9772,4.9301;6.524,5.4429,8.4942;1.0076,7.3082,8.6747;4.5558,6.1436,8.5751;5.8691,4.6522,9.9762;3.4791,8.4715,9.156;2.898,6.8042,6.8738;5.3302,8.0914,9.1734;2.5983,6.9848,8.6845;6.9495,7.0533,8.9866;5.97,9.6636,9.6422;4.4413,5.6396,10.6402;2.6891,5.8854,10.1611;5.4767,10.2041,8.981;8.2075,3.9116,7.5279;/R:/0/N:4,2,7,9,17,11,5,19,13,16,1,6,12,10,8,18,3,15,14/E:(2,3)(6,7)(8,9)(11,12)(16,17)/CRV:2.1,3.1,4.1,14.5,19.6</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">-6.00448585</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03359159</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">0.01135992</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">0.03359159</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01135992</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05320218</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">0.01140408</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.104081"
                                 y3="7.285782"
                                 z3="10.846688"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.249438"
                                 y3="4.940958"
                                 z3="12.102293"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.693362"
                                 y3="6.789792"
                                 z3="6.535489"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.021449"
                                 y3="4.482329"
                                 z3="8.28546"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.069223"
                                 y3="5.544149"
                                 z3="6.766388"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.321458"
                                 y3="8.286029"
                                 z3="7.313234"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.705971"
                                 y3="6.976816"
                                 z3="4.927331"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.515849"
                                 y3="5.437546"
                                 z3="8.495926"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.001703"
                                 y3="7.318455"
                                 z3="8.676129"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.56447"
                                 y3="6.142911"
                                 z3="8.577308"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.87335"
                                 y3="4.652033"
                                 z3="9.968696"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.493333"
                                 y3="8.462624"
                                 z3="9.155132"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.896779"
                                 y3="6.801641"
                                 z3="6.871236"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.318085"
                                 y3="8.086413"
                                 z3="9.176138"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.583313"
                                 y3="6.977232"
                                 z3="8.681967"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.938415"
                                 y3="7.03903"
                                 z3="8.99054"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.965715"
                                 y3="9.693895"
                                 z3="9.640251"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.431634"
                                 y3="5.628674"
                                 z3="10.647498"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.684774"
                                 y3="5.882999"
                                 z3="10.163908"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.493603"
                                 y3="10.25731"
                                 z3="8.984103"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="8.223401"
                                 y3="3.913958"
                                 z3="7.513592"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18/h1,5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O5OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.1041,7.2858,10.8467;4.2494,4.941,12.1023;4.6934,6.7898,6.5355;8.0214,4.4823,8.2855;6.0692,5.5441,6.7664;5.3215,8.286,7.3132;4.706,6.9768,4.9273;6.5158,5.4375,8.4959;1.0017,7.3185,8.6761;4.5645,6.1429,8.5773;5.8734,4.652,9.9687;3.4933,8.4626,9.1551;2.8968,6.8016,6.8712;5.3181,8.0864,9.1761;2.5833,6.9772,8.682;6.9384,7.039,8.9905;5.9657,9.6939,9.6403;4.4316,5.6287,10.6475;2.6848,5.883,10.1639;5.4936,10.2573,8.9841;8.2234,3.914,7.5136;/R:/0/N:4,2,7,9,17,11,5,19,13,16,1,6,12,10,8,18,3,15,14/E:(2,3)(6,7)(8,9)(11,12)(16,17)/CRV:2.1,3.1,4.1,14.5,19.6</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">-6.00805279</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02206056</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">0.00681332</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">0.02206056</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00681332</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04999432</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">0.01016762</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.104921"
                                 y3="7.281586"
                                 z3="10.835629"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.251163"
                                 y3="4.939845"
                                 z3="12.115174"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.69235"
                                 y3="6.782892"
                                 z3="6.527702"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.01945"
                                 y3="4.481286"
                                 z3="8.281991"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.069016"
                                 y3="5.535449"
                                 z3="6.768379"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.323727"
                                 y3="8.272204"
                                 z3="7.323199"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.717134"
                                 y3="6.976121"
                                 z3="4.920611"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.512002"
                                 y3="5.433842"
                                 z3="8.499976"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.994832"
                                 y3="7.32891"
                                 z3="8.676824"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.576151"
                                 y3="6.142825"
                                 z3="8.580212"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.87312"
                                 y3="4.648193"
                                 z3="9.974183"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.497037"
                                 y3="8.449482"
                                 z3="9.152453"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.899221"
                                 y3="6.800572"
                                 z3="6.870758"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.307018"
                                 y3="8.082068"
                                 z3="9.178725"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.570557"
                                 y3="6.968951"
                                 z3="8.678925"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.938829"
                                 y3="7.029904"
                                 z3="8.995437"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.954142"
                                 y3="9.702885"
                                 z3="9.632442"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.424793"
                                 y3="5.618896"
                                 z3="10.656322"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.684288"
                                 y3="5.883081"
                                 z3="10.166053"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.518984"
                                 y3="10.307305"
                                 z3="8.989394"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="8.22067"
                                 y3="3.934281"
                                 z3="7.494918"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18/h1,5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O5OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.1049,7.2816,10.8356;4.2512,4.9398,12.1152;4.6924,6.7829,6.5277;8.0195,4.4813,8.282;6.069,5.5354,6.7684;5.3237,8.2722,7.3232;4.7171,6.9761,4.9206;6.512,5.4338,8.5;.9948,7.3289,8.6768;4.5762,6.1428,8.5802;5.8731,4.6482,9.9742;3.497,8.4495,9.1525;2.8992,6.8006,6.8708;5.307,8.0821,9.1787;2.5706,6.969,8.6789;6.9388,7.0299,8.9954;5.9541,9.7029,9.6324;4.4248,5.6189,10.6563;2.6843,5.8831,10.1661;5.519,10.3073,8.9894;8.2207,3.9343,7.4949;/R:/0/N:4,2,7,9,17,11,5,19,13,16,1,6,12,10,8,18,3,15,14/E:(2,3)(6,7)(8,9)(11,12)(16,17)/CRV:2.1,3.1,4.1,14.5,19.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.01025229</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01807660</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">0.00596571</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">0.01807660</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00596571</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07974415</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">0.01804971</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.106571"
                                 y3="7.270719"
                                 z3="10.826544"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.255405"
                                 y3="4.941096"
                                 z3="12.139659"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.694266"
                                 y3="6.77158"
                                 z3="6.514276"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.009113"
                                 y3="4.483869"
                                 z3="8.278242"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.066107"
                                 y3="5.523508"
                                 z3="6.763918"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.330595"
                                 y3="8.247987"
                                 z3="7.326991"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.73814"
                                 y3="6.975422"
                                 z3="4.907865"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.508122"
                                 y3="5.430498"
                                 z3="8.508511"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.982472"
                                 y3="7.342048"
                                 z3="8.676469"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.597681"
                                 y3="6.144256"
                                 z3="8.585732"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.869687"
                                 y3="4.641238"
                                 z3="9.992701"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.490968"
                                 y3="8.425902"
                                 z3="9.146121"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.9045"
                                 y3="6.797833"
                                 z3="6.871651"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.288323"
                                 y3="8.075938"
                                 z3="9.182554"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.54995"
                                 y3="6.953291"
                                 z3="8.672853"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.948353"
                                 y3="7.018601"
                                 z3="9.003143"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.929526"
                                 y3="9.703424"
                                 z3="9.615442"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.416488"
                                 y3="5.604151"
                                 z3="10.672286"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.68574"
                                 y3="5.883486"
                                 z3="10.168178"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.574281"
                                 y3="10.387049"
                                 z3="9.004372"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="8.203118"
                                 y3="3.97868"
                                 z3="7.461799"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18/h1,5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O5OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.1066,7.2707,10.8265;4.2554,4.9411,12.1397;4.6943,6.7716,6.5143;8.0091,4.4839,8.2782;6.0661,5.5235,6.7639;5.3306,8.248,7.327;4.7381,6.9754,4.9079;6.5081,5.4305,8.5085;.9825,7.342,8.6765;4.5977,6.1443,8.5857;5.8697,4.6412,9.9927;3.491,8.4259,9.1461;2.9045,6.7978,6.8717;5.2883,8.0759,9.1826;2.5499,6.9533,8.6729;6.9484,7.0186,9.0031;5.9295,9.7034,9.6154;4.4165,5.6042,10.6723;2.6857,5.8835,10.1682;5.5743,10.387,9.0044;8.2031,3.9787,7.4618;/R:/0/N:4,2,7,9,17,11,5,19,13,16,1,6,12,10,8,18,3,15,14/E:(2,3)(6,7)(8,9)(11,12)(16,17)/CRV:2.1,3.1,4.1,14.5,19.6</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">-6.01295890</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01507976</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">0.00531725</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">0.01507976</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00531725</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02004033</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">0.00518231</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.105976"
                                 y3="7.2679"
                                 z3="10.83022"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.258566"
                                 y3="4.943875"
                                 z3="12.146512"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.696564"
                                 y3="6.769865"
                                 z3="6.511409"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.004259"
                                 y3="4.483782"
                                 z3="8.276572"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.064798"
                                 y3="5.523397"
                                 z3="6.760662"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.332526"
                                 y3="8.2442"
                                 z3="7.321489"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.744866"
                                 y3="6.976683"
                                 z3="4.904953"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.508001"
                                 y3="5.431986"
                                 z3="8.511385"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.978458"
                                 y3="7.340743"
                                 z3="8.675144"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.60396"
                                 y3="6.145631"
                                 z3="8.587179"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.86797"
                                 y3="4.640973"
                                 z3="10.000066"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.482327"
                                 y3="8.421031"
                                 z3="9.143906"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.905429"
                                 y3="6.795386"
                                 z3="6.872481"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.283354"
                                 y3="8.075588"
                                 z3="9.183413"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.545281"
                                 y3="6.948437"
                                 z3="8.670856"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.953926"
                                 y3="7.018222"
                                 z3="9.004352"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.921601"
                                 y3="9.697342"
                                 z3="9.610743"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.416537"
                                 y3="5.602112"
                                 z3="10.676298"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.686605"
                                 y3="5.882189"
                                 z3="10.167435"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.594321"
                                 y3="10.40408"
                                 z3="9.010661"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="8.194078"
                                 y3="3.987154"
                                 z3="7.45357"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18/h1,5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O5OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.106,7.2679,10.8302;4.2586,4.9439,12.1465;4.6966,6.7699,6.5114;8.0043,4.4838,8.2766;6.0648,5.5234,6.7607;5.3325,8.2442,7.3215;4.7449,6.9767,4.905;6.508,5.432,8.5114;.9785,7.3407,8.6751;4.604,6.1456,8.5872;5.868,4.641,10.0001;3.4823,8.421,9.1439;2.9054,6.7954,6.8725;5.2834,8.0756,9.1834;2.5453,6.9484,8.6709;6.9539,7.0182,9.0044;5.9216,9.6973,9.6107;4.4165,5.6021,10.6763;2.6866,5.8822,10.1674;5.5943,10.4041,9.0107;8.1941,3.9872,7.4536;/R:/0/N:4,2,7,9,17,11,5,19,13,16,1,6,12,10,8,18,3,15,14/E:(2,3)(6,7)(8,9)(11,12)(16,17)/CRV:2.1,3.1,4.1,14.5,19.6</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">-6.01377029</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01135430</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">0.00423267</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">0.01135430</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00423267</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01667104</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">0.00397241</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.104783"
                                 y3="7.267089"
                                 z3="10.833121"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.261357"
                                 y3="4.946885"
                                 z3="12.151614"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.698582"
                                 y3="6.769165"
                                 z3="6.509493"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.000638"
                                 y3="4.482067"
                                 z3="8.274172"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.064448"
                                 y3="5.524458"
                                 z3="6.758937"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.333163"
                                 y3="8.242873"
                                 z3="7.317635"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.74984"
                                 y3="6.978496"
                                 z3="4.903149"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.507701"
                                 y3="5.433963"
                                 z3="8.513679"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.975049"
                                 y3="7.337665"
                                 z3="8.673727"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.608878"
                                 y3="6.147161"
                                 z3="8.588282"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.867119"
                                 y3="4.641719"
                                 z3="10.004974"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.475616"
                                 y3="8.417756"
                                 z3="9.142235"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.90586"
                                 y3="6.792207"
                                 z3="6.873041"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.279236"
                                 y3="8.075577"
                                 z3="9.184114"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.541674"
                                 y3="6.944296"
                                 z3="8.669192"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.957724"
                                 y3="7.018469"
                                 z3="9.005184"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.915646"
                                 y3="9.69342"
                                 z3="9.607682"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.417062"
                                 y3="5.601083"
                                 z3="10.679234"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.68726"
                                 y3="5.879854"
                                 z3="10.166275"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.610992"
                                 y3="10.416796"
                                 z3="9.015877"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="8.186777"
                                 y3="3.989574"
                                 z3="7.447689"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18/h1,5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O5OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.1048,7.2671,10.8331;4.2614,4.9469,12.1516;4.6986,6.7692,6.5095;8.0006,4.4821,8.2742;6.0644,5.5245,6.7589;5.3332,8.2429,7.3176;4.7498,6.9785,4.9031;6.5077,5.434,8.5137;.975,7.3377,8.6737;4.6089,6.1472,8.5883;5.8671,4.6417,10.005;3.4756,8.4178,9.1422;2.9059,6.7922,6.873;5.2792,8.0756,9.1841;2.5417,6.9443,8.6692;6.9577,7.0185,9.0052;5.9156,9.6934,9.6077;4.4171,5.6011,10.6792;2.6873,5.8799,10.1663;5.611,10.4168,9.0159;8.1868,3.9896,7.4477;/R:/0/N:4,2,7,9,17,11,5,19,13,16,1,6,12,10,8,18,3,15,14/E:(2,3)(6,7)(8,9)(11,12)(16,17)/CRV:2.1,3.1,4.1,14.5,19.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.01426320</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00958529</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">0.00362498</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">0.00958529</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00362498</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08623894</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">0.01989883</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.096485"
                                 y3="7.268757"
                                 z3="10.846356"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.276005"
                                 y3="4.965777"
                                 z3="12.175649"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.709314"
                                 y3="6.767858"
                                 z3="6.50084"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.981672"
                                 y3="4.470631"
                                 z3="8.259064"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.065202"
                                 y3="5.533506"
                                 z3="6.752191"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.333059"
                                 y3="8.241801"
                                 z3="7.300049"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.772274"
                                 y3="6.989936"
                                 z3="4.895493"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.505718"
                                 y3="5.447197"
                                 z3="8.524975"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.957611"
                                 y3="7.314457"
                                 z3="8.665089"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.633421"
                                 y3="6.157109"
                                 z3="8.593243"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.865606"
                                 y3="4.649219"
                                 z3="10.027104"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.44343"
                                 y3="8.402834"
                                 z3="9.133477"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.907608"
                                 y3="6.771209"
                                 z3="6.875333"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.258182"
                                 y3="8.07651"
                                 z3="9.186908"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.524534"
                                 y3="6.92232"
                                 z3="8.660213"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.974907"
                                 y3="7.022789"
                                 z3="9.008462"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.887621"
                                 y3="9.677587"
                                 z3="9.593761"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.42182"
                                 y3="5.598738"
                                 z3="10.692809"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.691677"
                                 y3="5.863646"
                                 z3="10.157931"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.697231"
                                 y3="10.471635"
                                 z3="9.048109"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="8.146028"
                                 y3="3.98706"
                                 z3="7.422251"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)9-18(4)10-17(3,7-15)12-19(5,8-15,11-16,13-18)14(16,17)18/h4-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0965,7.2688,10.8464;4.276,4.9658,12.1756;4.7093,6.7679,6.5008;7.9817,4.4706,8.2591;6.0652,5.5335,6.7522;5.3331,8.2418,7.3;4.7723,6.9899,4.8955;6.5057,5.4472,8.525;.9576,7.3145,8.6651;4.6334,6.1571,8.5932;5.8656,4.6492,10.0271;3.4434,8.4028,9.1335;2.9076,6.7712,6.8753;5.2582,8.0765,9.1869;2.5245,6.9223,8.6602;6.9749,7.0228,9.0085;5.8876,9.6776,9.5938;4.4218,5.5987,10.6928;2.6917,5.8636,10.1579;5.6972,10.4716,9.0481;8.146,3.9871,7.4223;/R:/0/N:9,2,7,4,17,19,13,12,11,5,1,6,16,10,15,18,3,8,14/E:(2,3)(6,7)(9,10)(11,12)(16,17)/CRV:1.1,2.1,3.1,14.4,19.6</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">-6.01558204</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01567443</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">0.00312968</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">0.01567443</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00312968</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03598812</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">0.00837425</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.091231"
                                 y3="7.273169"
                                 z3="10.849799"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.281117"
                                 y3="4.974796"
                                 z3="12.183548"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.713856"
                                 y3="6.769273"
                                 z3="6.498272"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.973128"
                                 y3="4.465233"
                                 z3="8.251319"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.067859"
                                 y3="5.539707"
                                 z3="6.750679"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.330364"
                                 y3="8.245526"
                                 z3="7.295941"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.778196"
                                 y3="6.996489"
                                 z3="4.893562"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.504838"
                                 y3="5.454772"
                                 z3="8.529182"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.950745"
                                 y3="7.299473"
                                 z3="8.660817"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.643097"
                                 y3="6.162646"
                                 z3="8.594896"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.867667"
                                 y3="4.653903"
                                 z3="10.033725"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.433332"
                                 y3="8.397535"
                                 z3="9.130359"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.908535"
                                 y3="6.759001"
                                 z3="6.875865"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.249744"
                                 y3="8.077194"
                                 z3="9.187881"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.518735"
                                 y3="6.912756"
                                 z3="8.656411"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.980496"
                                 y3="7.026578"
                                 z3="9.00994"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.878594"
                                 y3="9.675645"
                                 z3="9.590122"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.4250"
                                 y3="5.599165"
                                 z3="10.697134"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.6946"
                                 y3="5.852743"
                                 z3="10.152295"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.733219"
                                 y3="10.489959"
                                 z3="9.061433"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="8.125054"
                                 y3="3.975013"
                                 z3="7.416125"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)9-18(4)10-17(3,7-15)12-19(5,8-15,11-16,13-18)14(16,17)18/h4-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0912,7.2732,10.8498;4.2811,4.9748,12.1835;4.7139,6.7693,6.4983;7.9731,4.4652,8.2513;6.0679,5.5397,6.7507;5.3304,8.2455,7.2959;4.7782,6.9965,4.8936;6.5048,5.4548,8.5292;.9507,7.2995,8.6608;4.6431,6.1626,8.5949;5.8677,4.6539,10.0337;3.4333,8.3975,9.1304;2.9085,6.759,6.8759;5.2497,8.0772,9.1879;2.5187,6.9128,8.6564;6.9805,7.0266,9.0099;5.8786,9.6756,9.5901;4.425,5.5992,10.6971;2.6946,5.8527,10.1523;5.7332,10.49,9.0614;8.1251,3.975,7.4161;/R:/0/N:9,2,7,4,17,19,13,12,11,5,1,6,16,10,15,18,3,8,14/E:(2,3)(6,7)(9,10)(11,12)(16,17)/CRV:1.1,2.1,3.1,14.4,19.6</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">-6.01586163</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01578758</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">0.00304464</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">0.01578758</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00304464</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07374104</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">0.01825164</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.078592"
                                 y3="7.286232"
                                 z3="10.85497"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.290018"
                                 y3="4.994517"
                                 z3="12.195944"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.723325"
                                 y3="6.775631"
                                 z3="6.494601"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.953762"
                                 y3="4.456362"
                                 z3="8.235014"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.076009"
                                 y3="5.556883"
                                 z3="6.74743"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.321199"
                                 y3="8.259008"
                                 z3="7.290466"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.784191"
                                 y3="7.012879"
                                 z3="4.891252"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.503749"
                                 y3="5.473812"
                                 z3="8.536493"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.938252"
                                 y3="7.260894"
                                 z3="8.651427"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.662056"
                                 y3="6.176308"
                                 z3="8.59748"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.875352"
                                 y3="4.665264"
                                 z3="10.044237"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.415895"
                                 y3="8.387736"
                                 z3="9.124793"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.911171"
                                 y3="6.729309"
                                 z3="6.876644"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.233517"
                                 y3="8.079154"
                                 z3="9.18925"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.509941"
                                 y3="6.892771"
                                 z3="8.648691"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.991107"
                                 y3="7.038338"
                                 z3="9.012747"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.864131"
                                 y3="9.675085"
                                 z3="9.585484"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.433897"
                                 y3="5.602306"
                                 z3="10.703432"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.703114"
                                 y3="5.82418"
                                 z3="10.137026"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.80696"
                                 y3="10.519035"
                                 z3="9.088046"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="8.073166"
                                 y3="3.93487"
                                 z3="7.413879"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)9-18(4)10-17(3,7-15)12-19(5,8-15,11-16,13-18)14(16,17)18/h4-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0786,7.2862,10.855;4.29,4.9945,12.1959;4.7233,6.7756,6.4946;7.9538,4.4564,8.235;6.076,5.5569,6.7474;5.3212,8.259,7.2905;4.7842,7.0129,4.8913;6.5037,5.4738,8.5365;.9383,7.2609,8.6514;4.6621,6.1763,8.5975;5.8754,4.6653,10.0442;3.4159,8.3877,9.1248;2.9112,6.7293,6.8766;5.2335,8.0792,9.1892;2.5099,6.8928,8.6487;6.9911,7.0383,9.0127;5.8641,9.6751,9.5855;4.4339,5.6023,10.7034;2.7031,5.8242,10.137;5.807,10.519,9.088;8.0732,3.9349,7.4139;/R:/0/N:9,2,7,4,17,19,13,12,11,5,1,6,16,10,15,18,3,8,14/E:(2,3)(6,7)(9,10)(11,12)(16,17)/CRV:1.1,2.1,3.1,14.4,19.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.01629818</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01063672</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">0.00249787</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">0.01063672</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00249787</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05260008</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">0.01442869</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.068683"
                                 y3="7.2976"
                                 z3="10.857044"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.293987"
                                 y3="5.007524"
                                 z3="12.200085"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.729554"
                                 y3="6.78393"
                                 z3="6.493554"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.939319"
                                 y3="4.454978"
                                 z3="8.224383"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.083516"
                                 y3="5.573921"
                                 z3="6.743774"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.311486"
                                 y3="8.273475"
                                 z3="7.289317"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.781004"
                                 y3="7.027482"
                                 z3="4.891049"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.504248"
                                 y3="5.490773"
                                 z3="8.5396"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.931713"
                                 y3="7.227434"
                                 z3="8.64509"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.673972"
                                 y3="6.187834"
                                 z3="8.598439"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.883702"
                                 y3="4.674303"
                                 z3="10.048567"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.406117"
                                 y3="8.381602"
                                 z3="9.122156"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.913619"
                                 y3="6.704979"
                                 z3="6.87716"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.223329"
                                 y3="8.080979"
                                 z3="9.189522"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.507346"
                                 y3="6.878885"
                                 z3="8.643763"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.998072"
                                 y3="7.050736"
                                 z3="9.014438"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.85808"
                                 y3="9.676225"
                                 z3="9.585077"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.442259"
                                 y3="5.606033"
                                 z3="10.704795"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.711697"
                                 y3="5.798177"
                                 z3="10.122396"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.85956"
                                 y3="10.530697"
                                 z3="9.102545"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="8.028143"
                                 y3="3.893008"
                                 z3="7.426554"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)9-18(4)10-17(3,7-15)12-19(5,8-15,11-16,13-18)14(16,17)18/h4-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0687,7.2976,10.857;4.294,5.0075,12.2001;4.7296,6.7839,6.4936;7.9393,4.455,8.2244;6.0835,5.5739,6.7438;5.3115,8.2735,7.2893;4.781,7.0275,4.891;6.5042,5.4908,8.5396;.9317,7.2274,8.6451;4.674,6.1878,8.5984;5.8837,4.6743,10.0486;3.4061,8.3816,9.1222;2.9136,6.705,6.8772;5.2233,8.081,9.1895;2.5073,6.8789,8.6438;6.9981,7.0507,9.0144;5.8581,9.6762,9.5851;4.4423,5.606,10.7048;2.7117,5.7982,10.1224;5.8596,10.5307,9.1025;8.0281,3.893,7.4266;/R:/0/N:9,2,7,4,17,19,13,12,11,5,1,6,16,10,15,18,3,8,14/E:(2,3)(6,7)(9,10)(11,12)(16,17)/CRV:1.1,2.1,3.1,14.4,19.6</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">-6.01654697</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00567011</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">0.00211268</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">0.00567011</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00211268</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04584949</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">0.01385676</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.060908"
                                 y3="7.306836"
                                 z3="10.856697"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.293559"
                                 y3="5.014293"
                                 z3="12.197817"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.732888"
                                 y3="6.794847"
                                 z3="6.493958"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.92933"
                                 y3="4.461911"
                                 z3="8.217714"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.090288"
                                 y3="5.593258"
                                 z3="6.738289"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.300596"
                                 y3="8.289046"
                                 z3="7.291817"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.768652"
                                 y3="7.042853"
                                 z3="4.891993"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.506279"
                                 y3="5.507884"
                                 z3="8.538935"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.929309"
                                 y3="7.196721"
                                 z3="8.641711"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.681274"
                                 y3="6.198391"
                                 z3="8.598252"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.892749"
                                 y3="4.681965"
                                 z3="10.048455"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.400279"
                                 y3="8.377076"
                                 z3="9.122071"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.915617"
                                 y3="6.683605"
                                 z3="6.877828"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.216109"
                                 y3="8.082606"
                                 z3="9.188956"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.509007"
                                 y3="6.8685"
                                 z3="8.64086"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.002769"
                                 y3="7.064475"
                                 z3="9.015288"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.85732"
                                 y3="9.677482"
                                 z3="9.587852"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.450324"
                                 y3="5.609346"
                                 z3="10.702317"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.720741"
                                 y3="5.771663"
                                 z3="10.106578"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.90469"
                                 y3="10.530661"
                                 z3="9.105088"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.986716"
                                 y3="3.847158"
                                 z3="7.45683"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)9-18(4)10-17(3,7-15)12-19(5,8-15,11-16,13-18)14(16,17)18/h4-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0609,7.3068,10.8567;4.2936,5.0143,12.1978;4.7329,6.7948,6.494;7.9293,4.4619,8.2177;6.0903,5.5933,6.7383;5.3006,8.289,7.2918;4.7687,7.0429,4.892;6.5063,5.5079,8.5389;.9293,7.1967,8.6417;4.6813,6.1984,8.5983;5.8927,4.682,10.0485;3.4003,8.3771,9.1221;2.9156,6.6836,6.8778;5.2161,8.0826,9.189;2.509,6.8685,8.6409;7.0028,7.0645,9.0153;5.8573,9.6775,9.5879;4.4503,5.6093,10.7023;2.7207,5.7717,10.1066;5.9047,10.5307,9.1051;7.9867,3.8472,7.4568;/R:/0/N:9,2,7,4,17,19,13,12,11,5,1,6,16,10,15,18,3,8,14/E:(2,3)(6,7)(9,10)(11,12)(16,17)/CRV:1.1,2.1,3.1,14.4,19.6</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">-6.01675338</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00714056</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">0.00207559</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">0.00714056</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00207559</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03937637</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">0.01029664</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.05851"
                                 y3="7.309303"
                                 z3="10.854371"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.288041"
                                 y3="5.010569"
                                 z3="12.189934"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.731474"
                                 y3="6.804578"
                                 z3="6.495244"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.929905"
                                 y3="4.477036"
                                 z3="8.217291"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.093296"
                                 y3="5.608593"
                                 z3="6.732534"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.292731"
                                 y3="8.299417"
                                 z3="7.297348"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.750601"
                                 y3="7.054099"
                                 z3="4.893444"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.509286"
                                 y3="5.519284"
                                 z3="8.534484"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.931429"
                                 y3="7.181447"
                                 z3="8.643457"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.68125"
                                 y3="6.20383"
                                 z3="8.596972"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.898217"
                                 y3="4.685217"
                                 z3="10.043814"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.398814"
                                 y3="8.375501"
                                 z3="9.124967"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.915789"
                                 y3="6.673769"
                                 z3="6.878596"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.213398"
                                 y3="8.083391"
                                 z3="9.188013"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.513642"
                                 y3="6.865032"
                                 z3="8.641203"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.003206"
                                 y3="7.074216"
                                 z3="9.014998"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.861499"
                                 y3="9.677818"
                                 z3="9.592882"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.454406"
                                 y3="5.609909"
                                 z3="10.697088"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.726032"
                                 y3="5.754516"
                                 z3="10.095475"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.930701"
                                 y3="10.518599"
                                 z3="9.090985"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.967175"
                                 y3="3.814455"
                                 z3="7.496206"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)9-18(4)10-17(3,7-15)12-19(5,8-15,11-16,13-18)14(16,17)18/h4-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0585,7.3093,10.8544;4.288,5.0106,12.1899;4.7315,6.8046,6.4952;7.9299,4.477,8.2173;6.0933,5.6086,6.7325;5.2927,8.2994,7.2973;4.7506,7.0541,4.8934;6.5093,5.5193,8.5345;.9314,7.1814,8.6435;4.6813,6.2038,8.597;5.8982,4.6852,10.0438;3.3988,8.3755,9.125;2.9158,6.6738,6.8786;5.2134,8.0834,9.188;2.5136,6.865,8.6412;7.0032,7.0742,9.015;5.8615,9.6778,9.5929;4.4544,5.6099,10.6971;2.726,5.7545,10.0955;5.9307,10.5186,9.091;7.9672,3.8145,7.4962;/R:/0/N:9,2,7,4,17,19,13,12,11,5,1,6,16,10,15,18,3,8,14/E:(2,3)(6,7)(9,10)(11,12)(16,17)/CRV:1.1,2.1,3.1,14.4,19.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.01694628</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00950905</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">0.00220292</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">0.00950905</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00220292</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06375322</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">0.01395573</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.059837"
                                 y3="7.306531"
                                 z3="10.850452"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.278011"
                                 y3="4.997409"
                                 z3="12.177221"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.725726"
                                 y3="6.816516"
                                 z3="6.495423"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.940351"
                                 y3="4.504776"
                                 z3="8.218921"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.093646"
                                 y3="5.627595"
                                 z3="6.723408"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.2850"
                                 y3="8.308437"
                                 z3="7.305208"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.722758"
                                 y3="7.067692"
                                 z3="4.893884"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.514193"
                                 y3="5.532016"
                                 z3="8.525718"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.935212"
                                 y3="7.172681"
                                 z3="8.650278"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.678044"
                                 y3="6.208385"
                                 z3="8.594211"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.901981"
                                 y3="4.68778"
                                 z3="10.035553"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.394989"
                                 y3="8.374011"
                                 z3="9.131025"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.914019"
                                 y3="6.670155"
                                 z3="6.879708"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.209639"
                                 y3="8.084386"
                                 z3="9.186587"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.519391"
                                 y3="6.862913"
                                 z3="8.643402"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.001801"
                                 y3="7.084315"
                                 z3="9.012775"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.867098"
                                 y3="9.676731"
                                 z3="9.598961"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.456695"
                                 y3="5.607148"
                                 z3="10.689571"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.729904"
                                 y3="5.738443"
                                 z3="10.084532"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.962627"
                                 y3="10.493476"
                                 z3="9.06251"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.958483"
                                 y3="3.779179"
                                 z3="7.55996"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)9-18(4)10-17(3,7-15)12-19(5,8-15,11-16,13-18)14(16,17)18/h4-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0598,7.3065,10.8505;4.278,4.9974,12.1772;4.7257,6.8165,6.4954;7.9404,4.5048,8.2189;6.0936,5.6276,6.7234;5.285,8.3084,7.3052;4.7228,7.0677,4.8939;6.5142,5.532,8.5257;.9352,7.1727,8.6503;4.678,6.2084,8.5942;5.902,4.6878,10.0356;3.395,8.374,9.131;2.914,6.6702,6.8797;5.2096,8.0844,9.1866;2.5194,6.8629,8.6434;7.0018,7.0843,9.0128;5.8671,9.6767,9.599;4.4567,5.6071,10.6896;2.7299,5.7384,10.0845;5.9626,10.4935,9.0625;7.9585,3.7792,7.56;/R:/0/N:9,2,7,4,17,19,13,12,11,5,1,6,16,10,15,18,3,8,14/E:(2,3)(6,7)(9,10)(11,12)(16,17)/CRV:1.1,2.1,3.1,14.4,19.6</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">-6.01720655</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01247960</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">0.00253323</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">0.01247960</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00253323</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07978095</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">0.01641436</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.0623"
                                 y3="7.301978"
                                 z3="10.846189"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.269948"
                                 y3="4.982362"
                                 z3="12.165953"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.718159"
                                 y3="6.829086"
                                 z3="6.492075"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.953301"
                                 y3="4.535125"
                                 z3="8.217264"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.092084"
                                 y3="5.649498"
                                 z3="6.71136"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.276692"
                                 y3="8.317064"
                                 z3="7.310953"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.693061"
                                 y3="7.084618"
                                 z3="4.891405"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.519125"
                                 y3="5.547323"
                                 z3="8.515261"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.936102"
                                 y3="7.164571"
                                 z3="8.659117"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.676998"
                                 y3="6.214662"
                                 z3="8.590542"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.904756"
                                 y3="4.691798"
                                 z3="10.027038"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.38469"
                                 y3="8.370429"
                                 z3="9.13759"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.910561"
                                 y3="6.667925"
                                 z3="6.880592"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.200691"
                                 y3="8.086145"
                                 z3="9.184801"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.521425"
                                 y3="6.857309"
                                 z3="8.645031"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.001916"
                                 y3="7.094501"
                                 z3="9.007857"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.868493"
                                 y3="9.674684"
                                 z3="9.601622"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.458994"
                                 y3="5.601838"
                                 z3="10.683229"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.733591"
                                 y3="5.721674"
                                 z3="10.07399"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.012596"
                                 y3="10.465446"
                                 z3="9.037696"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.953922"
                                 y3="3.742542"
                                 z3="7.639741"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)9-18(4)10-17(3,7-15)12-19(5,8-15,11-16,13-18)14(16,17)18/h4-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0623,7.302,10.8462;4.2699,4.9824,12.166;4.7182,6.8291,6.4921;7.9533,4.5351,8.2173;6.0921,5.6495,6.7114;5.2767,8.3171,7.311;4.6931,7.0846,4.8914;6.5191,5.5473,8.5153;.9361,7.1646,8.6591;4.677,6.2147,8.5905;5.9048,4.6918,10.027;3.3847,8.3704,9.1376;2.9106,6.6679,6.8806;5.2007,8.0861,9.1848;2.5214,6.8573,8.645;7.0019,7.0945,9.0079;5.8685,9.6747,9.6016;4.459,5.6018,10.6832;2.7336,5.7217,10.074;6.0126,10.4654,9.0377;7.9539,3.7425,7.6397;/R:/0/N:9,2,7,4,17,19,13,12,11,5,1,6,16,10,15,18,3,8,14/E:(2,3)(6,7)(9,10)(11,12)(16,17)/CRV:1.1,2.1,3.1,14.4,19.6</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">-6.01747163</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01338184</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">0.00298596</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">0.01338184</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00298596</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12300876</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">0.02421214</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.065941"
                                 y3="7.295317"
                                 z3="10.840165"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.265104"
                                 y3="4.963201"
                                 z3="12.154711"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.706251"
                                 y3="6.845531"
                                 z3="6.482767"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.969632"
                                 y3="4.571929"
                                 z3="8.210018"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.087268"
                                 y3="5.679857"
                                 z3="6.692379"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.264418"
                                 y3="8.32858"
                                 z3="7.313845"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.654977"
                                 y3="7.110036"
                                 z3="4.884148"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.524248"
                                 y3="5.569091"
                                 z3="8.499487"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.932125"
                                 y3="7.153236"
                                 z3="8.671957"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.678381"
                                 y3="6.225321"
                                 z3="8.584514"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.907271"
                                 y3="4.698219"
                                 z3="10.015074"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.36395"
                                 y3="8.363783"
                                 z3="9.146055"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.903272"
                                 y3="6.666068"
                                 z3="6.881056"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.182127"
                                 y3="8.089583"
                                 z3="9.181703"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.517974"
                                 y3="6.845571"
                                 z3="8.646067"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.004848"
                                 y3="7.10682"
                                 z3="8.996512"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.864636"
                                 y3="9.671261"
                                 z3="9.599445"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.462757"
                                 y3="5.592407"
                                 z3="10.676934"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.738226"
                                 y3="5.699614"
                                 z3="10.061657"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.100916"
                                 y3="10.42629"
                                 z3="9.018065"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.955081"
                                 y3="3.698862"
                                 z3="7.762749"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)9-18(4)10-17(3,7-15)12-19(5,8-15,11-16,13-18)14(16,17)18/h4-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0659,7.2953,10.8402;4.2651,4.9632,12.1547;4.7063,6.8455,6.4828;7.9696,4.5719,8.21;6.0873,5.6799,6.6924;5.2644,8.3286,7.3138;4.655,7.11,4.8841;6.5242,5.5691,8.4995;.9321,7.1532,8.672;4.6784,6.2253,8.5845;5.9073,4.6982,10.0151;3.3639,8.3638,9.1461;2.9033,6.6661,6.8811;5.1821,8.0896,9.1817;2.518,6.8456,8.6461;7.0048,7.1068,8.9965;5.8646,9.6713,9.5994;4.4628,5.5924,10.6769;2.7382,5.6996,10.0617;6.1009,10.4263,9.0181;7.9551,3.6989,7.7627;/R:/0/N:9,2,7,4,17,19,13,12,11,5,1,6,16,10,15,18,3,8,14/E:(2,3)(6,7)(9,10)(11,12)(16,17)/CRV:1.1,2.1,3.1,14.4,19.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.01784831</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01221700</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">0.00336986</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">0.01221700</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00336986</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07628144</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">0.01528647</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.068696"
                                 y3="7.288996"
                                 z3="10.837724"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.273564"
                                 y3="4.950237"
                                 z3="12.15333"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.69782"
                                 y3="6.853265"
                                 z3="6.472092"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.983954"
                                 y3="4.585872"
                                 z3="8.207477"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.083302"
                                 y3="5.695104"
                                 z3="6.681307"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.257273"
                                 y3="8.334907"
                                 z3="7.309425"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.643052"
                                 y3="7.126145"
                                 z3="4.875004"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.526866"
                                 y3="5.578941"
                                 z3="8.488273"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.923502"
                                 y3="7.151112"
                                 z3="8.679912"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.679503"
                                 y3="6.231614"
                                 z3="8.579675"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.907433"
                                 y3="4.700905"
                                 z3="10.005039"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.345077"
                                 y3="8.360549"
                                 z3="9.152216"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.895474"
                                 y3="6.673989"
                                 z3="6.879586"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.163367"
                                 y3="8.094653"
                                 z3="9.180789"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.50759"
                                 y3="6.835989"
                                 z3="8.646361"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.009119"
                                 y3="7.110931"
                                 z3="8.983178"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.853128"
                                 y3="9.671034"
                                 z3="9.593755"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.465062"
                                 y3="5.582915"
                                 z3="10.676466"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.737832"
                                 y3="5.694308"
                                 z3="10.06277"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.161217"
                                 y3="10.402325"
                                 z3="9.015895"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.966573"
                                 y3="3.676785"
                                 z3="7.839031"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)9-18(4)10-17(3,7-15)12-19(5,8-15,11-16,13-18)14(16,17)18/h4-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0687,7.289,10.8377;4.2736,4.9502,12.1533;4.6978,6.8533,6.4721;7.984,4.5859,8.2075;6.0833,5.6951,6.6813;5.2573,8.3349,7.3094;4.6431,7.1261,4.875;6.5269,5.5789,8.4883;.9235,7.1511,8.6799;4.6795,6.2316,8.5797;5.9074,4.7009,10.005;3.3451,8.3605,9.1522;2.8955,6.674,6.8796;5.1634,8.0947,9.1808;2.5076,6.836,8.6464;7.0091,7.1109,8.9832;5.8531,9.671,9.5938;4.4651,5.5829,10.6765;2.7378,5.6943,10.0628;6.1612,10.4023,9.0159;7.9666,3.6768,7.839;/R:/0/N:9,2,7,4,17,19,13,12,11,5,1,6,16,10,15,18,3,8,14/E:(2,3)(6,7)(9,10)(11,12)(16,17)/CRV:1.1,2.1,3.1,14.4,19.6</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">-6.01844312</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00958252</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">0.00281336</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">0.00958252</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00281336</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08366616</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">0.01804518</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.068134"
                                 y3="7.285984"
                                 z3="10.836207"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.296378"
                                 y3="4.94171"
                                 z3="12.156132"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.690184"
                                 y3="6.862212"
                                 z3="6.458493"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.993996"
                                 y3="4.588575"
                                 z3="8.204897"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.081192"
                                 y3="5.711776"
                                 z3="6.670017"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.24502"
                                 y3="8.346433"
                                 z3="7.299463"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.641102"
                                 y3="7.14602"
                                 z3="4.863405"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.529191"
                                 y3="5.589516"
                                 z3="8.475064"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.908691"
                                 y3="7.139935"
                                 z3="8.684568"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.682057"
                                 y3="6.241185"
                                 z3="8.573885"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.909992"
                                 y3="4.70399"
                                 z3="9.991385"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.322004"
                                 y3="8.357966"
                                 z3="9.158258"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.885543"
                                 y3="6.682395"
                                 z3="6.87712"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.13664"
                                 y3="8.103165"
                                 z3="9.180243"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.491092"
                                 y3="6.822101"
                                 z3="8.645599"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.017109"
                                 y3="7.11591"
                                 z3="8.963314"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.834844"
                                 y3="9.673257"
                                 z3="9.584809"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.471723"
                                 y3="5.573518"
                                 z3="10.677566"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.738662"
                                 y3="5.689213"
                                 z3="10.067041"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.234979"
                                 y3="10.376378"
                                 z3="9.029145"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.970873"
                                 y3="3.649337"
                                 z3="7.922697"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)9-18(4)10-17(3,7-15)12-19(5,8-15,11-16,13-18)14(16,17)18/h4-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0681,7.286,10.8362;4.2964,4.9417,12.1561;4.6902,6.8622,6.4585;7.994,4.5886,8.2049;6.0812,5.7118,6.67;5.245,8.3464,7.2995;4.6411,7.146,4.8634;6.5292,5.5895,8.4751;.9087,7.1399,8.6846;4.6821,6.2412,8.5739;5.91,4.704,9.9914;3.322,8.358,9.1583;2.8855,6.6824,6.8771;5.1366,8.1032,9.1802;2.4911,6.8221,8.6456;7.0171,7.1159,8.9633;5.8348,9.6733,9.5848;4.4717,5.5735,10.6776;2.7387,5.6892,10.067;6.235,10.3764,9.0291;7.9709,3.6493,7.9227;/R:/0/N:9,2,7,4,17,19,13,12,11,5,1,6,16,10,15,18,3,8,14/E:(2,3)(6,7)(9,10)(11,12)(16,17)/CRV:1.1,2.1,3.1,14.4,19.6</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">-6.01910818</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01180852</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">0.00296254</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">0.01180852</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00296254</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11676655</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">0.02236568</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.067809"
                                 y3="7.284881"
                                 z3="10.831294"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.314426"
                                 y3="4.933632"
                                 z3="12.153186"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.679624"
                                 y3="6.875048"
                                 z3="6.445628"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.998473"
                                 y3="4.596586"
                                 z3="8.197937"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.076625"
                                 y3="5.734011"
                                 z3="6.65377"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.228184"
                                 y3="8.360822"
                                 z3="7.291103"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.624345"
                                 y3="7.168729"
                                 z3="4.852866"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.530719"
                                 y3="5.604096"
                                 z3="8.457592"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.896154"
                                 y3="7.122687"
                                 z3="8.690967"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.683154"
                                 y3="6.253468"
                                 z3="8.566739"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.912923"
                                 y3="4.707784"
                                 z3="9.974837"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.30098"
                                 y3="8.355118"
                                 z3="9.164133"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.874539"
                                 y3="6.684332"
                                 z3="6.875927"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.11121"
                                 y3="8.110081"
                                 z3="9.17667"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.478461"
                                 y3="6.808745"
                                 z3="8.645225"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.02467"
                                 y3="7.123313"
                                 z3="8.94127"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.824759"
                                 y3="9.672429"
                                 z3="9.575028"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.480257"
                                 y3="5.566369"
                                 z3="10.674329"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.742688"
                                 y3="5.676466"
                                 z3="10.063822"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.322669"
                                 y3="10.333361"
                                 z3="9.047521"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.976736"
                                 y3="3.628618"
                                 z3="8.039464"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)9-18(4)10-17(3,7-15)12-19(5,8-15,11-16,13-18)14(16,17)18/h4-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0678,7.2849,10.8313;4.3144,4.9336,12.1532;4.6796,6.875,6.4456;7.9985,4.5966,8.1979;6.0766,5.734,6.6538;5.2282,8.3608,7.2911;4.6243,7.1687,4.8529;6.5307,5.6041,8.4576;.8962,7.1227,8.691;4.6832,6.2535,8.5667;5.9129,4.7078,9.9748;3.301,8.3551,9.1641;2.8745,6.6843,6.8759;5.1112,8.1101,9.1767;2.4785,6.8087,8.6452;7.0247,7.1233,8.9413;5.8248,9.6724,9.575;4.4803,5.5664,10.6743;2.7427,5.6765,10.0638;6.3227,10.3334,9.0475;7.9767,3.6286,8.0395;/R:/0/N:9,2,7,4,17,19,13,12,11,5,1,6,16,10,15,18,3,8,14/E:(2,3)(6,7)(9,10)(11,12)(16,17)/CRV:1.1,2.1,3.1,14.4,19.6</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">-6.01943757</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01373177</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">0.00394064</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">0.01373177</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00394064</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11427377</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">0.02340200</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.061616"
                                 y3="7.288579"
                                 z3="10.828005"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.343539"
                                 y3="4.930769"
                                 z3="12.148211"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.670114"
                                 y3="6.890303"
                                 z3="6.436787"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.994417"
                                 y3="4.593929"
                                 z3="8.196744"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.075966"
                                 y3="5.756399"
                                 z3="6.640763"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.201786"
                                 y3="8.380604"
                                 z3="7.280822"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.615759"
                                 y3="7.19124"
                                 z3="4.845854"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.532498"
                                 y3="5.616852"
                                 z3="8.437894"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.881304"
                                 y3="7.09134"
                                 z3="8.691202"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.680708"
                                 y3="6.267925"
                                 z3="8.559754"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.918651"
                                 y3="4.710042"
                                 z3="9.952425"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.284047"
                                 y3="8.356497"
                                 z3="9.169296"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.863125"
                                 y3="6.684671"
                                 z3="6.875534"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.083591"
                                 y3="8.119652"
                                 z3="9.173595"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.466154"
                                 y3="6.796408"
                                 z3="8.645334"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.032842"
                                 y3="7.132959"
                                 z3="8.916433"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.816441"
                                 y3="9.674087"
                                 z3="9.567625"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.493291"
                                 y3="5.564191"
                                 z3="10.668217"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.749091"
                                 y3="5.664936"
                                 z3="10.061232"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.411919"
                                 y3="10.274842"
                                 z3="9.069842"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.972548"
                                 y3="3.614351"
                                 z3="8.153737"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-6-16(2)8-18(4)11-17(3,7-15)12-19(5,9-15,10-16,13-18)14(17)18/h3,5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O3OOOVVOOVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8s14;s14;s1s2s11;s15s18;s17;s4;/rC:5.0616,7.2886,10.828;4.3435,4.9308,12.1482;4.6701,6.8903,6.4368;7.9944,4.5939,8.1967;6.076,5.7564,6.6408;5.2018,8.3806,7.2808;4.6158,7.1912,4.8459;6.5325,5.6169,8.4379;.8813,7.0913,8.6912;4.6807,6.2679,8.5598;5.9187,4.71,9.9524;3.284,8.3565,9.1693;2.8631,6.6847,6.8755;5.0836,8.1197,9.1736;2.4662,6.7964,8.6453;7.0328,7.133,8.9164;5.8164,9.6741,9.5676;4.4933,5.5642,10.6682;2.7491,5.6649,10.0612;6.4119,10.2748,9.0698;7.9725,3.6144,8.1537;/R:/0/N:2,9,4,7,17,19,11,13,1,12,5,16,6,10,18,15,8,3,14/CRV:1.1,2.1,4.1,14.3,19.6</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">-6.02007688</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01394353</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">0.00420349</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">0.01394353</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00420349</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.28881419</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">0.06089222</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.047276"
                                 y3="7.302854"
                                 z3="10.813402"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.404819"
                                 y3="4.935654"
                                 z3="12.128609"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.64102"
                                 y3="6.92404"
                                 z3="6.420229"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.975889"
                                 y3="4.59377"
                                 z3="8.194473"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.067013"
                                 y3="5.803256"
                                 z3="6.607356"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.130922"
                                 y3="8.421238"
                                 z3="7.253484"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.577724"
                                 y3="7.233082"
                                 z3="4.83201"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.531772"
                                 y3="5.642414"
                                 z3="8.384581"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.850282"
                                 y3="7.013135"
                                 z3="8.690928"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.669582"
                                 y3="6.307762"
                                 z3="8.543454"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.925698"
                                 y3="4.713361"
                                 z3="9.895932"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.253302"
                                 y3="8.366567"
                                 z3="9.175882"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.833011"
                                 y3="6.676217"
                                 z3="6.878714"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.022147"
                                 y3="8.139231"
                                 z3="9.158475"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.442444"
                                 y3="6.774854"
                                 z3="8.646598"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.049533"
                                 y3="7.150917"
                                 z3="8.85161"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.82058"
                                 y3="9.668696"
                                 z3="9.540656"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.523872"
                                 y3="5.569863"
                                 z3="10.646146"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.766448"
                                 y3="5.639807"
                                 z3="10.046976"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.630799"
                                 y3="10.078381"
                                 z3="9.167242"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.985274"
                                 y3="3.645477"
                                 z3="8.442551"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-16(2)10-18(5,9-15)13-19(6,11-16)12-17(3,4,8-15)14(18)19/h3,5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O3OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s11;s15s18;s17;s4;/rC:5.0473,7.3029,10.8134;4.4048,4.9357,12.1286;4.641,6.924,6.4202;7.9759,4.5938,8.1945;6.067,5.8033,6.6074;5.1309,8.4212,7.2535;4.5777,7.2331,4.832;6.5318,5.6424,8.3846;.8503,7.0131,8.6909;4.6696,6.3078,8.5435;5.9257,4.7134,9.8959;3.2533,8.3666,9.1759;2.833,6.6762,6.8787;5.0221,8.1392,9.1585;2.4424,6.7749,8.6466;7.0495,7.1509,8.8516;5.8206,9.6687,9.5407;4.5239,5.5699,10.6461;2.7664,5.6398,10.047;6.6308,10.0784,9.1672;7.9853,3.6455,8.4426;/R:/0/N:2,9,4,16,17,7,19,11,1,12,13,5,6,10,18,15,8,14,3/CRV:1.1,2.1,4.1,6.1,14.3</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">-6.02108159</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01129812</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">0.00386095</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">0.01129812</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00386095</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03196931</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">0.00737903</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.041165"
                                 y3="7.30811"
                                 z3="10.815965"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.41684"
                                 y3="4.940403"
                                 z3="12.123409"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.640829"
                                 y3="6.927593"
                                 z3="6.426258"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.973541"
                                 y3="4.592622"
                                 z3="8.20362"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.07213"
                                 y3="5.805944"
                                 z3="6.61173"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.117239"
                                 y3="8.42603"
                                 z3="7.251256"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.583877"
                                 y3="7.230422"
                                 z3="4.836426"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.536223"
                                 y3="5.645989"
                                 z3="8.38133"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.848079"
                                 y3="6.992814"
                                 z3="8.683912"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.667786"
                                 y3="6.314472"
                                 z3="8.544539"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.929906"
                                 y3="4.716365"
                                 z3="9.889468"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.25166"
                                 y3="8.372092"
                                 z3="9.174781"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.83268"
                                 y3="6.673236"
                                 z3="6.881303"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.014574"
                                 y3="8.144051"
                                 z3="9.159252"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.443172"
                                 y3="6.774425"
                                 z3="8.646925"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.048912"
                                 y3="7.15804"
                                 z3="8.851164"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.819715"
                                 y3="9.671704"
                                 z3="9.543535"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.529515"
                                 y3="5.577147"
                                 z3="10.641069"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.770362"
                                 y3="5.641376"
                                 z3="10.045304"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.646541"
                                 y3="10.046412"
                                 z3="9.169429"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.964659"
                                 y3="3.641327"
                                 z3="8.438633"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0412,7.3081,10.816;4.4168,4.9404,12.1234;4.6408,6.9276,6.4263;7.9735,4.5926,8.2036;6.0721,5.8059,6.6117;5.1172,8.426,7.2513;4.5839,7.2304,4.8364;6.5362,5.646,8.3813;.8481,6.9928,8.6839;4.6678,6.3145,8.5445;5.9299,4.7164,9.8895;3.2517,8.3721,9.1748;2.8327,6.6732,6.8813;5.0146,8.1441,9.1593;2.4432,6.7744,8.6469;7.0489,7.158,8.8512;5.8197,9.6717,9.5435;4.5295,5.5771,10.6411;2.7704,5.6414,10.0453;6.6465,10.0464,9.1694;7.9647,3.6413,8.4386;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02139610</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00899112</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">0.00326984</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">0.00899112</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00326984</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06283571</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">0.01271803</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.035536"
                                 y3="7.316132"
                                 z3="10.816629"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.429133"
                                 y3="4.948783"
                                 z3="12.114985"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.636892"
                                 y3="6.931913"
                                 z3="6.432667"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.973799"
                                 y3="4.598203"
                                 z3="8.21398"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.074836"
                                 y3="5.810334"
                                 z3="6.613917"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.097418"
                                 y3="8.430179"
                                 z3="7.245531"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.582035"
                                 y3="7.223778"
                                 z3="4.840164"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.543162"
                                 y3="5.654902"
                                 z3="8.374386"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.844011"
                                 y3="6.965189"
                                 z3="8.676629"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.668481"
                                 y3="6.330175"
                                 z3="8.545837"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.93284"
                                 y3="4.723205"
                                 z3="9.881238"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.24432"
                                 y3="8.380104"
                                 z3="9.171954"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.83039"
                                 y3="6.664995"
                                 z3="6.886685"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.999031"
                                 y3="8.150016"
                                 z3="9.15751"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.442685"
                                 y3="6.772657"
                                 z3="8.646788"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.049441"
                                 y3="7.167892"
                                 z3="8.848498"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.822804"
                                 y3="9.670784"
                                 z3="9.540592"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.53687"
                                 y3="5.588455"
                                 z3="10.632732"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.776514"
                                 y3="5.642318"
                                 z3="10.038374"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.686443"
                                 y3="9.983576"
                                 z3="9.193539"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.942764"
                                 y3="3.646986"
                                 z3="8.446672"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0355,7.3161,10.8166;4.4291,4.9488,12.115;4.6369,6.9319,6.4327;7.9738,4.5982,8.214;6.0748,5.8103,6.6139;5.0974,8.4302,7.2455;4.582,7.2238,4.8402;6.5432,5.6549,8.3744;.844,6.9652,8.6766;4.6685,6.3302,8.5458;5.9328,4.7232,9.8812;3.2443,8.3801,9.172;2.8304,6.665,6.8867;4.999,8.15,9.1575;2.4427,6.7727,8.6468;7.0494,7.1679,8.8485;5.8228,9.6708,9.5406;4.5369,5.5885,10.6327;2.7765,5.6423,10.0384;6.6864,9.9836,9.1935;7.9428,3.647,8.4467;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02172471</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00776440</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">0.00282681</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">0.00776440</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00282681</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29353708</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">0.04528640</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.028046"
                                 y3="7.349315"
                                 z3="10.778789"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.425492"
                                 y3="4.999693"
                                 z3="12.123375"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.632858"
                                 y3="6.901527"
                                 z3="6.40174"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.979644"
                                 y3="4.610982"
                                 z3="8.2004"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.067735"
                                 y3="5.790076"
                                 z3="6.595865"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.103949"
                                 y3="8.416959"
                                 z3="7.1954"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.571781"
                                 y3="7.175867"
                                 z3="4.806588"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.540583"
                                 y3="5.664878"
                                 z3="8.362144"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.838664"
                                 y3="6.959827"
                                 z3="8.714205"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.66691"
                                 y3="6.328417"
                                 z3="8.525899"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.936701"
                                 y3="4.753948"
                                 z3="9.887849"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.23412"
                                 y3="8.372367"
                                 z3="9.189458"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.816124"
                                 y3="6.638315"
                                 z3="6.878031"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.994698"
                                 y3="8.163337"
                                 z3="9.104754"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.435815"
                                 y3="6.76188"
                                 z3="8.654083"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.043975"
                                 y3="7.188565"
                                 z3="8.800195"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.800068"
                                 y3="9.69063"
                                 z3="9.490906"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.530716"
                                 y3="5.61702"
                                 z3="10.632013"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.781309"
                                 y3="5.65805"
                                 z3="10.051664"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.759654"
                                 y3="9.898317"
                                 z3="9.487076"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.960566"
                                 y3="3.660607"
                                 z3="8.438873"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.028,7.3493,10.7788;4.4255,4.9997,12.1234;4.6329,6.9015,6.4017;7.9796,4.611,8.2004;6.0677,5.7901,6.5959;5.1039,8.417,7.1954;4.5718,7.1759,4.8066;6.5406,5.6649,8.3621;.8387,6.9598,8.7142;4.6669,6.3284,8.5259;5.9367,4.7539,9.8878;3.2341,8.3724,9.1895;2.8161,6.6383,6.878;4.9947,8.1633,9.1048;2.4358,6.7619,8.6541;7.044,7.1886,8.8002;5.8001,9.6906,9.4909;4.5307,5.617,10.632;2.7813,5.6581,10.0517;6.7597,9.8983,9.4871;7.9606,3.6606,8.4389;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02102310</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01524539</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">0.00493541</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">0.01524539</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00493541</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04787422</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">0.01032036</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.034541"
                                 y3="7.343218"
                                 z3="10.791213"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.436785"
                                 y3="4.991661"
                                 z3="12.120142"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.626256"
                                 y3="6.909229"
                                 z3="6.411536"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.983147"
                                 y3="4.614011"
                                 z3="8.207653"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.066465"
                                 y3="5.797197"
                                 z3="6.600888"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.086629"
                                 y3="8.420596"
                                 z3="7.203137"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.562524"
                                 y3="7.180443"
                                 z3="4.81605"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.546898"
                                 y3="5.669563"
                                 z3="8.363131"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.836437"
                                 y3="6.955151"
                                 z3="8.69256"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.670855"
                                 y3="6.340644"
                                 z3="8.533131"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.938748"
                                 y3="4.752291"
                                 z3="9.884596"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.229116"
                                 y3="8.380335"
                                 z3="9.171187"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.817714"
                                 y3="6.640095"
                                 z3="6.88446"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.982548"
                                 y3="8.162549"
                                 z3="9.116373"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.434564"
                                 y3="6.764195"
                                 z3="8.647114"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.049419"
                                 y3="7.186936"
                                 z3="8.814468"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.809106"
                                 y3="9.67937"
                                 z3="9.501475"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.539038"
                                 y3="5.614977"
                                 z3="10.62973"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.780364"
                                 y3="5.653613"
                                 z3="10.041682"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.76925"
                                 y3="9.879667"
                                 z3="9.439202"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.949004"
                                 y3="3.664835"
                                 z3="8.449577"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0345,7.3432,10.7912;4.4368,4.9917,12.1201;4.6263,6.9092,6.4115;7.9831,4.614,8.2077;6.0665,5.7972,6.6009;5.0866,8.4206,7.2031;4.5625,7.1804,4.816;6.5469,5.6696,8.3631;.8364,6.9552,8.6926;4.6709,6.3406,8.5331;5.9387,4.7523,9.8846;3.2291,8.3803,9.1712;2.8177,6.6401,6.8845;4.9825,8.1625,9.1164;2.4346,6.7642,8.6471;7.0494,7.1869,8.8145;5.8091,9.6794,9.5015;4.539,5.615,10.6297;2.7804,5.6536,10.0417;6.7693,9.8797,9.4392;7.949,3.6648,8.4496;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02205757</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00960169</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">0.00292701</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">0.00960169</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00292701</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13000152</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">0.02560426</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.041276"
                                 y3="7.354466"
                                 z3="10.799261"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.443602"
                                 y3="5.014173"
                                 z3="12.121044"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.618026"
                                 y3="6.889748"
                                 z3="6.425239"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.010047"
                                 y3="4.636552"
                                 z3="8.229286"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.067067"
                                 y3="5.778088"
                                 z3="6.621398"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.066417"
                                 y3="8.407038"
                                 z3="7.192688"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.555106"
                                 y3="7.127828"
                                 z3="4.824005"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.565704"
                                 y3="5.680234"
                                 z3="8.378194"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.835231"
                                 y3="6.957101"
                                 z3="8.665082"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.67971"
                                 y3="6.356034"
                                 z3="8.542367"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.94825"
                                 y3="4.775075"
                                 z3="9.899927"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.221137"
                                 y3="8.396677"
                                 z3="9.139728"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.820188"
                                 y3="6.623532"
                                 z3="6.89261"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.968006"
                                 y3="8.168625"
                                 z3="9.108742"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.434972"
                                 y3="6.771443"
                                 z3="8.637379"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.048305"
                                 y3="7.199755"
                                 z3="8.83834"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.807362"
                                 y3="9.676523"
                                 z3="9.508055"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.543325"
                                 y3="5.637608"
                                 z3="10.628422"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.774991"
                                 y3="5.669187"
                                 z3="10.034971"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.781214"
                                 y3="9.816577"
                                 z3="9.512995"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.919468"
                                 y3="3.66431"
                                 z3="8.319575"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0413,7.3545,10.7993;4.4436,5.0142,12.121;4.618,6.8897,6.4252;8.01,4.6366,8.2293;6.0671,5.7781,6.6214;5.0664,8.407,7.1927;4.5551,7.1278,4.824;6.5657,5.6802,8.3782;.8352,6.9571,8.6651;4.6797,6.356,8.5424;5.9482,4.7751,9.8999;3.2211,8.3967,9.1397;2.8202,6.6235,6.8926;4.968,8.1686,9.1087;2.435,6.7714,8.6374;7.0483,7.1998,8.8383;5.8074,9.6765,9.5081;4.5433,5.6376,10.6284;2.775,5.6692,10.035;6.7812,9.8166,9.513;7.9195,3.6643,8.3196;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02278451</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00911953</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">0.00322326</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">0.00911953</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00322326</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.24083785</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">0.04637741</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.036918"
                                 y3="7.330307"
                                 z3="10.829649"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.409713"
                                 y3="4.979832"
                                 z3="12.127869"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.636085"
                                 y3="6.888642"
                                 z3="6.450439"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.018246"
                                 y3="4.624174"
                                 z3="8.24657"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.079144"
                                 y3="5.769015"
                                 z3="6.653637"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.097046"
                                 y3="8.403433"
                                 z3="7.235104"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.590188"
                                 y3="7.135214"
                                 z3="4.848815"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.569379"
                                 y3="5.666614"
                                 z3="8.416698"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.841821"
                                 y3="6.992521"
                                 z3="8.648821"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.684608"
                                 y3="6.335976"
                                 z3="8.564909"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.942061"
                                 y3="4.757612"
                                 z3="9.924387"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.231117"
                                 y3="8.394651"
                                 z3="9.13596"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.838706"
                                 y3="6.635909"
                                 z3="6.890287"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.987788"
                                 y3="8.154851"
                                 z3="9.149094"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.439802"
                                 y3="6.780794"
                                 z3="8.635699"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.041732"
                                 y3="7.186062"
                                 z3="8.894404"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.804243"
                                 y3="9.674389"
                                 z3="9.55366"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.524806"
                                 y3="5.615147"
                                 z3="10.643936"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.759324"
                                 y3="5.668133"
                                 z3="10.038019"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.701411"
                                 y3="9.954709"
                                 z3="9.272157"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.915267"
                                 y3="3.652592"
                                 z3="8.159193"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0369,7.3303,10.8296;4.4097,4.9798,12.1279;4.6361,6.8886,6.4504;8.0182,4.6242,8.2466;6.0791,5.769,6.6536;5.097,8.4034,7.2351;4.5902,7.1352,4.8488;6.5694,5.6666,8.4167;.8418,6.9925,8.6488;4.6846,6.336,8.5649;5.9421,4.7576,9.9244;3.2311,8.3947,9.136;2.8387,6.6359,6.8903;4.9878,8.1549,9.1491;2.4398,6.7808,8.6357;7.0417,7.1861,8.8944;5.8042,9.6744,9.5537;4.5248,5.6151,10.6439;2.7593,5.6681,10.038;6.7014,9.9547,9.2722;7.9153,3.6526,8.1592;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02262627</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00883555</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">0.00286579</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">0.00883555</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00286579</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09931796</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">0.01778385</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.031263"
                                 y3="7.344495"
                                 z3="10.822886"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.409399"
                                 y3="5.000996"
                                 z3="12.132556"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.632098"
                                 y3="6.877492"
                                 z3="6.446484"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.023061"
                                 y3="4.63338"
                                 z3="8.245911"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.076029"
                                 y3="5.763525"
                                 z3="6.653815"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.090096"
                                 y3="8.400005"
                                 z3="7.219207"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.58262"
                                 y3="7.112868"
                                 z3="4.843583"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.575507"
                                 y3="5.67812"
                                 z3="8.418018"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.834717"
                                 y3="6.986736"
                                 z3="8.650569"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.691439"
                                 y3="6.34953"
                                 z3="8.566276"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.945372"
                                 y3="4.772775"
                                 z3="9.930762"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.221601"
                                 y3="8.398067"
                                 z3="9.128612"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.834372"
                                 y3="6.613866"
                                 z3="6.89148"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.972263"
                                 y3="8.158897"
                                 z3="9.135166"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.431577"
                                 y3="6.776311"
                                 z3="8.63418"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.0484"
                                 y3="7.195689"
                                 z3="8.885394"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.807862"
                                 y3="9.668892"
                                 z3="9.535805"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.526013"
                                 y3="5.628192"
                                 z3="10.644875"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.76113"
                                 y3="5.668335"
                                 z3="10.032089"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.745875"
                                 y3="9.906672"
                                 z3="9.371475"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.908712"
                                 y3="3.665736"
                                 z3="8.130162"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0313,7.3445,10.8229;4.4094,5.001,12.1326;4.6321,6.8775,6.4465;8.0231,4.6334,8.2459;6.076,5.7635,6.6538;5.0901,8.4,7.2192;4.5826,7.1129,4.8436;6.5755,5.6781,8.418;.8347,6.9867,8.6506;4.6914,6.3495,8.5663;5.9454,4.7728,9.9308;3.2216,8.3981,9.1286;2.8344,6.6139,6.8915;4.9723,8.1589,9.1352;2.4316,6.7763,8.6342;7.0484,7.1957,8.8854;5.8079,9.6689,9.5358;4.526,5.6282,10.6449;2.7611,5.6683,10.0321;6.7459,9.9067,9.3715;7.9087,3.6657,8.1302;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02313881</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00547895</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">0.00215460</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">0.00547895</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00215460</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12796731</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">0.02303889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.029082"
                                 y3="7.359922"
                                 z3="10.813234"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.413757"
                                 y3="5.020582"
                                 z3="12.131002"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.62185"
                                 y3="6.865846"
                                 z3="6.440702"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.038122"
                                 y3="4.650748"
                                 z3="8.24809"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.069512"
                                 y3="5.757351"
                                 z3="6.651205"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.077884"
                                 y3="8.397172"
                                 z3="7.197142"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.566261"
                                 y3="7.085999"
                                 z3="4.836202"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.584256"
                                 y3="5.688604"
                                 z3="8.411099"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.826589"
                                 y3="6.985084"
                                 z3="8.655266"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.693176"
                                 y3="6.364628"
                                 z3="8.563267"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.948598"
                                 y3="4.789183"
                                 z3="9.928555"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.209848"
                                 y3="8.409102"
                                 z3="9.122055"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.824498"
                                 y3="6.595652"
                                 z3="6.892895"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.953702"
                                 y3="8.166523"
                                 z3="9.115895"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.423054"
                                 y3="6.776301"
                                 z3="8.634562"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.05659"
                                 y3="7.205322"
                                 z3="8.866061"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.816803"
                                 y3="9.662301"
                                 z3="9.511925"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.529167"
                                 y3="5.644091"
                                 z3="10.641027"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.761265"
                                 y3="5.673836"
                                 z3="10.02791"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.786231"
                                 y3="9.818901"
                                 z3="9.499443"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.919161"
                                 y3="3.683429"
                                 z3="8.131772"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0291,7.3599,10.8132;4.4138,5.0206,12.131;4.6219,6.8658,6.4407;8.0381,4.6507,8.2481;6.0695,5.7574,6.6512;5.0779,8.3972,7.1971;4.5663,7.086,4.8362;6.5843,5.6886,8.4111;.8266,6.9851,8.6553;4.6932,6.3646,8.5633;5.9486,4.7892,9.9286;3.2098,8.4091,9.1221;2.8245,6.5957,6.8929;4.9537,8.1665,9.1159;2.4231,6.7763,8.6346;7.0566,7.2053,8.8661;5.8168,9.6623,9.5119;4.5292,5.6441,10.641;2.7613,5.6738,10.0279;6.7862,9.8189,9.4994;7.9192,3.6834,8.1318;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02354150</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00637450</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">0.00204353</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">0.00637450</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00204353</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07122236</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">0.01491149</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.01882"
                                 y3="7.367961"
                                 z3="10.812676"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.397578"
                                 y3="5.019822"
                                 z3="12.125183"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.614956"
                                 y3="6.856576"
                                 z3="6.443109"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.063823"
                                 y3="4.672996"
                                 z3="8.255202"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.064086"
                                 y3="5.751155"
                                 z3="6.657358"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.076903"
                                 y3="8.397007"
                                 z3="7.189938"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.554599"
                                 y3="7.06693"
                                 z3="4.837983"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.595893"
                                 y3="5.693521"
                                 z3="8.412528"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.819092"
                                 y3="7.001178"
                                 z3="8.663221"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.691156"
                                 y3="6.372361"
                                 z3="8.566121"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.947516"
                                 y3="4.798518"
                                 z3="9.928522"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.197007"
                                 y3="8.42478"
                                 z3="9.122188"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.816135"
                                 y3="6.580919"
                                 z3="6.893488"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.939535"
                                 y3="8.170806"
                                 z3="9.10988"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.41381"
                                 y3="6.783116"
                                 z3="8.638534"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.067273"
                                 y3="7.209272"
                                 z3="8.856888"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.83198"
                                 y3="9.651871"
                                 z3="9.498818"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.52289"
                                 y3="5.650589"
                                 z3="10.63934"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.753203"
                                 y3="5.675764"
                                 z3="10.02258"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.809036"
                                 y3="9.747678"
                                 z3="9.532354"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.954116"
                                 y3="3.707756"
                                 z3="8.113395"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0188,7.368,10.8127;4.3976,5.0198,12.1252;4.615,6.8566,6.4431;8.0638,4.673,8.2552;6.0641,5.7512,6.6574;5.0769,8.397,7.1899;4.5546,7.0669,4.838;6.5959,5.6935,8.4125;.8191,7.0012,8.6632;4.6912,6.3724,8.5661;5.9475,4.7985,9.9285;3.197,8.4248,9.1222;2.8161,6.5809,6.8935;4.9395,8.1708,9.1099;2.4138,6.7831,8.6385;7.0673,7.2093,8.8569;5.832,9.6519,9.4988;4.5229,5.6506,10.6393;2.7532,5.6758,10.0226;6.809,9.7477,9.5324;7.9541,3.7078,8.1134;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02388237</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00699086</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">0.00196593</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">0.00699086</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00196593</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04792714</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">0.01301730</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.001465"
                                 y3="7.37388"
                                 z3="10.82125"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.378812"
                                 y3="5.015188"
                                 z3="12.121329"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.61451"
                                 y3="6.851177"
                                 z3="6.452242"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.083744"
                                 y3="4.684193"
                                 z3="8.263078"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.063307"
                                 y3="5.746039"
                                 z3="6.67104"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.076375"
                                 y3="8.398389"
                                 z3="7.191024"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.55519"
                                 y3="7.056589"
                                 z3="4.846567"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.609038"
                                 y3="5.696103"
                                 z3="8.42227"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.809204"
                                 y3="7.014406"
                                 z3="8.663445"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.693248"
                                 y3="6.383514"
                                 z3="8.576454"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.947256"
                                 y3="4.805204"
                                 z3="9.93365"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.18421"
                                 y3="8.43942"
                                 z3="9.121159"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.813423"
                                 y3="6.564867"
                                 z3="6.898752"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.92341"
                                 y3="8.173278"
                                 z3="9.11448"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.402584"
                                 y3="6.789483"
                                 z3="8.640694"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.084732"
                                 y3="7.209243"
                                 z3="8.859591"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.845458"
                                 y3="9.638851"
                                 z3="9.49558"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.516456"
                                 y3="5.653669"
                                 z3="10.640709"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.744928"
                                 y3="5.673041"
                                 z3="10.013264"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.825068"
                                 y3="9.705575"
                                 z3="9.50726"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.976988"
                                 y3="3.728466"
                                 z3="8.065468"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0015,7.3739,10.8212;4.3788,5.0152,12.1213;4.6145,6.8512,6.4522;8.0837,4.6842,8.2631;6.0633,5.746,6.671;5.0764,8.3984,7.191;4.5552,7.0566,4.8466;6.609,5.6961,8.4223;.8092,7.0144,8.6634;4.6932,6.3835,8.5765;5.9473,4.8052,9.9337;3.1842,8.4394,9.1212;2.8134,6.5649,6.8988;4.9234,8.1733,9.1145;2.4026,6.7895,8.6407;7.0847,7.2092,8.8596;5.8455,9.6389,9.4956;4.5165,5.6537,10.6407;2.7449,5.673,10.0133;6.8251,9.7056,9.5073;7.977,3.7285,8.0655;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02410113</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00775235</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">0.00228532</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">0.00775235</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00228532</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06600358</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">0.01237252</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="4.982752"
                                 y3="7.375968"
                                 z3="10.831365"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.360572"
                                 y3="5.003273"
                                 z3="12.114943"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.617282"
                                 y3="6.852596"
                                 z3="6.461783"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.098645"
                                 y3="4.690185"
                                 z3="8.267074"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.064725"
                                 y3="5.744505"
                                 z3="6.682707"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.076258"
                                 y3="8.401074"
                                 z3="7.198121"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.56009"
                                 y3="7.059771"
                                 z3="4.85645"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.61903"
                                 y3="5.692884"
                                 z3="8.429739"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.801266"
                                 y3="7.024025"
                                 z3="8.66417"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.693124"
                                 y3="6.391358"
                                 z3="8.585395"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.947057"
                                 y3="4.806812"
                                 z3="9.936015"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.1753"
                                 y3="8.450121"
                                 z3="9.126941"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.813224"
                                 y3="6.557767"
                                 z3="6.90607"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.912256"
                                 y3="8.175179"
                                 z3="9.123871"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.394252"
                                 y3="6.796322"
                                 z3="8.643619"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.102053"
                                 y3="7.203244"
                                 z3="8.864117"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.852429"
                                 y3="9.632104"
                                 z3="9.499674"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.510519"
                                 y3="5.652321"
                                 z3="10.640589"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.738197"
                                 y3="5.668461"
                                 z3="10.004805"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.83136"
                                 y3="9.682307"
                                 z3="9.441256"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.999014"
                                 y3="3.740297"
                                 z3="8.040604"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9828,7.376,10.8314;4.3606,5.0033,12.1149;4.6173,6.8526,6.4618;8.0986,4.6902,8.2671;6.0647,5.7445,6.6827;5.0763,8.4011,7.1981;4.5601,7.0598,4.8564;6.619,5.6929,8.4297;.8013,7.024,8.6642;4.6931,6.3914,8.5854;5.9471,4.8068,9.936;3.1753,8.4501,9.1269;2.8132,6.5578,6.9061;4.9123,8.1752,9.1239;2.3943,6.7963,8.6436;7.1021,7.2032,8.8641;5.8524,9.6321,9.4997;4.5105,5.6523,10.6406;2.7382,5.6685,10.0048;6.8314,9.6823,9.4413;7.999,3.7403,8.0406;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02430467</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00559961</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">0.00217064</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">0.00559961</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00217064</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10061541</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">0.02054894</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="4.960118"
                                 y3="7.395274"
                                 z3="10.837799"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.350795"
                                 y3="5.01155"
                                 z3="12.104305"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.615366"
                                 y3="6.845815"
                                 z3="6.470289"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.125754"
                                 y3="4.697799"
                                 z3="8.268207"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.063102"
                                 y3="5.734654"
                                 z3="6.69667"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.059875"
                                 y3="8.400943"
                                 z3="7.184958"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.557088"
                                 y3="7.039832"
                                 z3="4.863317"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.642823"
                                 y3="5.693104"
                                 z3="8.4322"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.783169"
                                 y3="7.028607"
                                 z3="8.66303"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.698513"
                                 y3="6.42139"
                                 z3="8.595337"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.955109"
                                 y3="4.826822"
                                 z3="9.937562"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.155347"
                                 y3="8.474993"
                                 z3="9.125556"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.808393"
                                 y3="6.535918"
                                 z3="6.924337"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.880619"
                                 y3="8.187508"
                                 z3="9.117888"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.377289"
                                 y3="6.806771"
                                 z3="8.645509"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.141194"
                                 y3="7.195883"
                                 z3="8.854019"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.862724"
                                 y3="9.62123"
                                 z3="9.48629"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.512576"
                                 y3="5.669816"
                                 z3="10.635371"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.734482"
                                 y3="5.671869"
                                 z3="9.989588"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.844182"
                                 y3="9.581692"
                                 z3="9.486354"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="8.020888"
                                 y3="3.759106"
                                 z3="8.00072"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9601,7.3953,10.8378;4.3508,5.0115,12.1043;4.6154,6.8458,6.4703;8.1258,4.6978,8.2682;6.0631,5.7347,6.6967;5.0599,8.4009,7.185;4.5571,7.0398,4.8633;6.6428,5.6931,8.4322;.7832,7.0286,8.663;4.6985,6.4214,8.5953;5.9551,4.8268,9.9376;3.1553,8.475,9.1256;2.8084,6.5359,6.9243;4.8806,8.1875,9.1179;2.3773,6.8068,8.6455;7.1412,7.1959,8.854;5.8627,9.6212,9.4863;4.5126,5.6698,10.6354;2.7345,5.6719,9.9896;6.8442,9.5817,9.4864;8.0209,3.7591,8.0007;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">34</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02447353</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00551747</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">0.00204488</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">0.00551747</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00204488</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06075392</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">0.01331870</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="4.955252"
                                 y3="7.39243"
                                 z3="10.844256"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.349803"
                                 y3="5.004985"
                                 z3="12.103026"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.625389"
                                 y3="6.856856"
                                 z3="6.471121"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.117348"
                                 y3="4.677573"
                                 z3="8.254462"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.067832"
                                 y3="5.74042"
                                 z3="6.694538"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.059365"
                                 y3="8.405715"
                                 z3="7.192888"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.568242"
                                 y3="7.06196"
                                 z3="4.865461"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.644081"
                                 y3="5.683297"
                                 z3="8.431991"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.780902"
                                 y3="7.017852"
                                 z3="8.660993"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.703943"
                                 y3="6.424696"
                                 z3="8.598624"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.959497"
                                 y3="4.823292"
                                 z3="9.939022"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.154628"
                                 y3="8.469503"
                                 z3="9.134499"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.816135"
                                 y3="6.543938"
                                 z3="6.930717"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.879875"
                                 y3="8.189192"
                                 z3="9.126962"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.376862"
                                 y3="6.804778"
                                 z3="8.644744"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.157333"
                                 y3="7.180199"
                                 z3="8.858651"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.846025"
                                 y3="9.632884"
                                 z3="9.49865"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.516105"
                                 y3="5.66541"
                                 z3="10.635505"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.740305"
                                 y3="5.667462"
                                 z3="9.987241"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.825738"
                                 y3="9.627186"
                                 z3="9.4256"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="8.004745"
                                 y3="3.73095"
                                 z3="8.020356"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9553,7.3924,10.8443;4.3498,5.005,12.103;4.6254,6.8569,6.4711;8.1173,4.6776,8.2545;6.0678,5.7404,6.6945;5.0594,8.4057,7.1929;4.5682,7.062,4.8655;6.6441,5.6833,8.432;.7809,7.0179,8.661;4.7039,6.4247,8.5986;5.9595,4.8233,9.939;3.1546,8.4695,9.1345;2.8161,6.5439,6.9307;4.8799,8.1892,9.127;2.3769,6.8048,8.6447;7.1573,7.1802,8.8587;5.846,9.6329,9.4986;4.5161,5.6654,10.6355;2.7403,5.6675,9.9872;6.8257,9.6272,9.4256;8.0047,3.7309,8.0204;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">35</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02480387</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00512543</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">0.00185198</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">0.00512543</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00185198</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03872736</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">0.01245104</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="4.94958"
                                 y3="7.399804"
                                 z3="10.851634"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.341287"
                                 y3="5.010978"
                                 z3="12.10291"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.637517"
                                 y3="6.859272"
                                 z3="6.473156"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.117582"
                                 y3="4.650037"
                                 z3="8.235273"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.069942"
                                 y3="5.737778"
                                 z3="6.697502"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.058243"
                                 y3="8.409504"
                                 z3="7.193857"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.57662"
                                 y3="7.06448"
                                 z3="4.867745"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.657982"
                                 y3="5.672657"
                                 z3="8.437705"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.77214"
                                 y3="7.00919"
                                 z3="8.657228"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.719932"
                                 y3="6.440436"
                                 z3="8.608057"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.969073"
                                 y3="4.832382"
                                 z3="9.950473"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.14326"
                                 y3="8.471968"
                                 z3="9.137389"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.82541"
                                 y3="6.538251"
                                 z3="6.941087"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.865839"
                                 y3="8.196522"
                                 z3="9.129571"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.369519"
                                 y3="6.804297"
                                 z3="8.642084"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.196061"
                                 y3="7.155524"
                                 z3="8.86365"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.824571"
                                 y3="9.644586"
                                 z3="9.505652"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.520353"
                                 y3="5.672769"
                                 z3="10.637219"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.746812"
                                 y3="5.668544"
                                 z3="9.979763"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.803225"
                                 y3="9.652945"
                                 z3="9.417374"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.984456"
                                 y3="3.708653"
                                 z3="7.98998"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9496,7.3998,10.8516;4.3413,5.011,12.1029;4.6375,6.8593,6.4732;8.1176,4.65,8.2353;6.0699,5.7378,6.6975;5.0582,8.4095,7.1939;4.5766,7.0645,4.8677;6.658,5.6727,8.4377;.7721,7.0092,8.6572;4.7199,6.4404,8.6081;5.9691,4.8324,9.9505;3.1433,8.472,9.1374;2.8254,6.5383,6.9411;4.8658,8.1965,9.1296;2.3695,6.8043,8.6421;7.1961,7.1555,8.8636;5.8246,9.6446,9.5057;4.5204,5.6728,10.6372;2.7468,5.6685,9.9798;6.8032,9.6529,9.4174;7.9845,3.7087,7.99;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">36</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02514366</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00657732</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">0.00226939</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">0.00657732</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00226939</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07464272</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">0.02250280</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="4.947573"
                                 y3="7.41561"
                                 z3="10.861172"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.334638"
                                 y3="5.025077"
                                 z3="12.102449"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.65754"
                                 y3="6.867494"
                                 z3="6.472635"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.114544"
                                 y3="4.596809"
                                 z3="8.197473"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.072591"
                                 y3="5.740214"
                                 z3="6.696464"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.055333"
                                 y3="8.423746"
                                 z3="7.194621"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.585349"
                                 y3="7.073508"
                                 z3="4.868266"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.683726"
                                 y3="5.655441"
                                 z3="8.441714"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.756531"
                                 y3="6.983923"
                                 z3="8.651548"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.750429"
                                 y3="6.469986"
                                 z3="8.621029"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.988032"
                                 y3="4.848818"
                                 z3="9.965944"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.118849"
                                 y3="8.475525"
                                 z3="9.142137"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.841099"
                                 y3="6.528895"
                                 z3="6.953645"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.836541"
                                 y3="8.212251"
                                 z3="9.131576"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.356422"
                                 y3="6.798781"
                                 z3="8.637046"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.270703"
                                 y3="7.109892"
                                 z3="8.865155"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.784077"
                                 y3="9.667197"
                                 z3="9.512823"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.532773"
                                 y3="5.68831"
                                 z3="10.639434"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.762347"
                                 y3="5.670191"
                                 z3="9.968213"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.762983"
                                 y3="9.690737"
                                 z3="9.427188"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.937325"
                                 y3="3.658171"
                                 z3="7.968775"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9476,7.4156,10.8612;4.3346,5.0251,12.1024;4.6575,6.8675,6.4726;8.1145,4.5968,8.1975;6.0726,5.7402,6.6965;5.0553,8.4237,7.1946;4.5853,7.0735,4.8683;6.6837,5.6554,8.4417;.7565,6.9839,8.6515;4.7504,6.47,8.621;5.988,4.8488,9.9659;3.1188,8.4755,9.1421;2.8411,6.5289,6.9536;4.8365,8.2123,9.1316;2.3564,6.7988,8.637;7.2707,7.1099,8.8652;5.7841,9.6672,9.5128;4.5328,5.6883,10.6394;2.7623,5.6702,9.9682;6.763,9.6907,9.4272;7.9373,3.6582,7.9688;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">37</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02558467</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01019615</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">0.00311516</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">0.01019615</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00311516</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08605055</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">0.02930487</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="4.959548"
                                 y3="7.438639"
                                 z3="10.866593"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.337795"
                                 y3="5.05245"
                                 z3="12.106263"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.680436"
                                 y3="6.879704"
                                 z3="6.468273"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.098325"
                                 y3="4.524431"
                                 z3="8.155473"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.076148"
                                 y3="5.74806"
                                 z3="6.689093"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.056213"
                                 y3="8.448562"
                                 z3="7.197257"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.591564"
                                 y3="7.085391"
                                 z3="4.865336"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.709326"
                                 y3="5.633082"
                                 z3="8.442872"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.745161"
                                 y3="6.937946"
                                 z3="8.643147"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.788637"
                                 y3="6.493859"
                                 z3="8.628495"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.009245"
                                 y3="4.8643"
                                 z3="9.982007"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.089711"
                                 y3="8.473796"
                                 z3="9.145886"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.861287"
                                 y3="6.520522"
                                 z3="6.954273"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.807956"
                                 y3="8.232801"
                                 z3="9.129722"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.348046"
                                 y3="6.785304"
                                 z3="8.630353"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.356754"
                                 y3="7.055173"
                                 z3="8.86152"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.727689"
                                 y3="9.703362"
                                 z3="9.520534"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.550604"
                                 y3="5.712344"
                                 z3="10.643389"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.783911"
                                 y3="5.674811"
                                 z3="9.963143"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.708794"
                                 y3="9.744034"
                                 z3="9.471423"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.862255"
                                 y3="3.592005"
                                 z3="7.954254"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9595,7.4386,10.8666;4.3378,5.0525,12.1063;4.6804,6.8797,6.4683;8.0983,4.5244,8.1555;6.0761,5.7481,6.6891;5.0562,8.4486,7.1973;4.5916,7.0854,4.8653;6.7093,5.6331,8.4429;.7452,6.9379,8.6431;4.7886,6.4939,8.6285;6.0092,4.8643,9.982;3.0897,8.4738,9.1459;2.8613,6.5205,6.9543;4.808,8.2328,9.1297;2.348,6.7853,8.6304;7.3568,7.0552,8.8615;5.7277,9.7034,9.5205;4.5506,5.7123,10.6434;2.7839,5.6748,9.9631;6.7088,9.744,9.4714;7.8623,3.592,7.9543;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02611306</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00916325</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">0.00336260</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">0.00916325</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00336260</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10903389</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">0.03636486</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="4.975294"
                                 y3="7.472413"
                                 z3="10.872541"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.350502"
                                 y3="5.093271"
                                 z3="12.11107"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.70517"
                                 y3="6.898857"
                                 z3="6.468209"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.067782"
                                 y3="4.433714"
                                 z3="8.119992"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.082866"
                                 y3="5.762486"
                                 z3="6.682321"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.053032"
                                 y3="8.484808"
                                 z3="7.205441"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.595203"
                                 y3="7.103307"
                                 z3="4.866801"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.738925"
                                 y3="5.609177"
                                 z3="8.444721"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.734636"
                                 y3="6.86757"
                                 z3="8.624173"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.836898"
                                 y3="6.52676"
                                 z3="8.63783"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.033203"
                                 y3="4.881645"
                                 z3="9.99829"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.0531"
                                 y3="8.470935"
                                 z3="9.143283"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.887495"
                                 y3="6.503908"
                                 z3="6.952244"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.771771"
                                 y3="8.257515"
                                 z3="9.129344"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.34058"
                                 y3="6.764392"
                                 z3="8.620531"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.463756"
                                 y3="6.98858"
                                 z3="8.855091"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.668137"
                                 y3="9.740557"
                                 z3="9.530664"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.576203"
                                 y3="5.746622"
                                 z3="10.64751"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.812011"
                                 y3="5.674588"
                                 z3="9.953763"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.649619"
                                 y3="9.797958"
                                 z3="9.524212"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.753221"
                                 y3="3.521512"
                                 z3="7.931275"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9753,7.4724,10.8725;4.3505,5.0933,12.1111;4.7052,6.8989,6.4682;8.0678,4.4337,8.12;6.0829,5.7625,6.6823;5.053,8.4848,7.2054;4.5952,7.1033,4.8668;6.7389,5.6092,8.4447;.7346,6.8676,8.6242;4.8369,6.5268,8.6378;6.0332,4.8816,9.9983;3.0531,8.4709,9.1433;2.8875,6.5039,6.9522;4.7718,8.2575,9.1293;2.3406,6.7644,8.6205;7.4638,6.9886,8.8551;5.6681,9.7406,9.5307;4.5762,5.7466,10.6475;2.812,5.6746,9.9538;6.6496,9.798,9.5242;7.7532,3.5215,7.9313;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">39</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02655914</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01331029</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">0.00443076</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">0.01331029</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00443076</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08795017</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">0.02524026</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="4.992864"
                                 y3="7.493413"
                                 z3="10.869773"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.368145"
                                 y3="5.130158"
                                 z3="12.123859"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.718602"
                                 y3="6.910788"
                                 z3="6.469144"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.026419"
                                 y3="4.375522"
                                 z3="8.111261"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.092149"
                                 y3="5.772362"
                                 z3="6.676085"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.056463"
                                 y3="8.504782"
                                 z3="7.216333"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.597861"
                                 y3="7.114682"
                                 z3="4.868377"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.741237"
                                 y3="5.595108"
                                 z3="8.447173"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.744424"
                                 y3="6.810028"
                                 z3="8.605861"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.865387"
                                 y3="6.527022"
                                 z3="8.637973"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.038884"
                                 y3="4.881892"
                                 z3="10.009616"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.042658"
                                 y3="8.457068"
                                 z3="9.135089"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.908497"
                                 y3="6.495664"
                                 z3="6.938996"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.770291"
                                 y3="8.270287"
                                 z3="9.127102"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.351589"
                                 y3="6.745198"
                                 z3="8.613722"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.508194"
                                 y3="6.956402"
                                 z3="8.851616"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.63033"
                                 y3="9.77094"
                                 z3="9.540379"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.590736"
                                 y3="5.769533"
                                 z3="10.653876"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.830568"
                                 y3="5.672293"
                                 z3="9.957256"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.608836"
                                 y3="9.861125"
                                 z3="9.569266"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.665271"
                                 y3="3.486304"
                                 z3="7.896549"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9929,7.4934,10.8698;4.3681,5.1302,12.1239;4.7186,6.9108,6.4691;8.0264,4.3755,8.1113;6.0921,5.7724,6.6761;5.0565,8.5048,7.2163;4.5979,7.1147,4.8684;6.7412,5.5951,8.4472;.7444,6.81,8.6059;4.8654,6.527,8.638;6.0389,4.8819,10.0096;3.0427,8.4571,9.1351;2.9085,6.4957,6.939;4.7703,8.2703,9.1271;2.3516,6.7452,8.6137;7.5082,6.9564,8.8516;5.6303,9.7709,9.5404;4.5907,5.7695,10.6539;2.8306,5.6723,9.9573;6.6088,9.8611,9.5693;7.6653,3.4863,7.8965;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">40</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02711871</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01235220</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">0.00456689</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">0.01235220</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00456689</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16305922</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">0.04828354</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.006052"
                                 y3="7.545756"
                                 z3="10.868473"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.402405"
                                 y3="5.194837"
                                 z3="12.136198"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.743468"
                                 y3="6.94882"
                                 z3="6.480545"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.950363"
                                 y3="4.264869"
                                 z3="8.090588"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.112131"
                                 y3="5.806512"
                                 z3="6.67012"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.048986"
                                 y3="8.55087"
                                 z3="7.244028"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.596282"
                                 y3="7.161135"
                                 z3="4.883483"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.759947"
                                 y3="5.569408"
                                 z3="8.444986"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.754027"
                                 y3="6.688515"
                                 z3="8.566287"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.924562"
                                 y3="6.566397"
                                 z3="8.650468"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.050768"
                                 y3="4.889977"
                                 z3="10.022115"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.003119"
                                 y3="8.440263"
                                 z3="9.119645"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.953114"
                                 y3="6.470729"
                                 z3="6.932396"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.735039"
                                 y3="8.302153"
                                 z3="9.128482"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.360273"
                                 y3="6.708168"
                                 z3="8.601295"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.634602"
                                 y3="6.865413"
                                 z3="8.823378"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.569146"
                                 y3="9.816146"
                                 z3="9.551047"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.626063"
                                 y3="5.818288"
                                 z3="10.660205"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.87278"
                                 y3="5.655894"
                                 z3="9.943931"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.544067"
                                 y3="9.921376"
                                 z3="9.620836"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.502211"
                                 y3="3.415048"
                                 z3="7.8808"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0061,7.5458,10.8685;4.4024,5.1948,12.1362;4.7435,6.9488,6.4805;7.9504,4.2649,8.0906;6.1121,5.8065,6.6701;5.049,8.5509,7.244;4.5963,7.1611,4.8835;6.7599,5.5694,8.445;.754,6.6885,8.5663;4.9246,6.5664,8.6505;6.0508,4.89,10.0221;3.0031,8.4403,9.1196;2.9531,6.4707,6.9324;4.735,8.3022,9.1285;2.3603,6.7082,8.6013;7.6346,6.8654,8.8234;5.5691,9.8161,9.551;4.6261,5.8183,10.6602;2.8728,5.6559,9.9439;6.5441,9.9214,9.6208;7.5022,3.415,7.8808;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">41</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02801630</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01537498</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">0.00568853</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">0.01537498</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00568853</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02511401</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">0.00763489</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.002361"
                                 y3="7.540034"
                                 z3="10.863353"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.405606"
                                 y3="5.192328"
                                 z3="12.143017"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.740335"
                                 y3="6.943099"
                                 z3="6.47871"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.946321"
                                 y3="4.276736"
                                 z3="8.095654"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.114114"
                                 y3="5.802396"
                                 z3="6.669696"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.055732"
                                 y3="8.538392"
                                 z3="7.242392"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.60155"
                                 y3="7.160269"
                                 z3="4.881355"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.745015"
                                 y3="5.572125"
                                 z3="8.443623"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.761251"
                                 y3="6.700075"
                                 z3="8.570945"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.913862"
                                 y3="6.553818"
                                 z3="8.646226"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.041103"
                                 y3="4.882858"
                                 z3="10.020597"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.014785"
                                 y3="8.433983"
                                 z3="9.119073"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.951812"
                                 y3="6.475777"
                                 z3="6.932093"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.751413"
                                 y3="8.299928"
                                 z3="9.125421"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.368219"
                                 y3="6.7101"
                                 z3="8.604326"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.609488"
                                 y3="6.878512"
                                 z3="8.822036"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.571732"
                                 y3="9.819427"
                                 z3="9.54842"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.620443"
                                 y3="5.810044"
                                 z3="10.6625"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.869517"
                                 y3="5.655507"
                                 z3="9.950529"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.544745"
                                 y3="9.936237"
                                 z3="9.62554"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.5200"
                                 y3="3.418928"
                                 z3="7.873799"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0024,7.54,10.8634;4.4056,5.1923,12.143;4.7403,6.9431,6.4787;7.9463,4.2767,8.0957;6.1141,5.8024,6.6697;5.0557,8.5384,7.2424;4.6015,7.1603,4.8814;6.745,5.5721,8.4436;.7613,6.7001,8.5709;4.9139,6.5538,8.6462;6.0411,4.8829,10.0206;3.0148,8.434,9.1191;2.9518,6.4758,6.9321;4.7514,8.2999,9.1254;2.3682,6.7101,8.6043;7.6095,6.8785,8.822;5.5717,9.8194,9.5484;4.6204,5.81,10.6625;2.8695,5.6555,9.9505;6.5447,9.9362,9.6255;7.52,3.4189,7.8738;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">42</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.02849980</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01447726</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">0.00468516</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">0.01447726</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00468516</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.21376745</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">0.07227124</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.004728"
                                 y3="7.610743"
                                 z3="10.852899"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.460006"
                                 y3="5.285766"
                                 z3="12.180829"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.785215"
                                 y3="6.984094"
                                 z3="6.49236"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.806652"
                                 y3="4.1204"
                                 z3="8.063821"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.151864"
                                 y3="5.836238"
                                 z3="6.66426"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.075664"
                                 y3="8.572795"
                                 z3="7.278431"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.634644"
                                 y3="7.240751"
                                 z3="4.901884"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.744586"
                                 y3="5.527109"
                                 z3="8.440614"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.794436"
                                 y3="6.55567"
                                 z3="8.532357"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.990952"
                                 y3="6.60378"
                                 z3="8.658746"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.041936"
                                 y3="4.889353"
                                 z3="10.047226"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.975057"
                                 y3="8.387013"
                                 z3="9.100304"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.029308"
                                 y3="6.449671"
                                 z3="6.939719"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.726741"
                                 y3="8.349603"
                                 z3="9.119883"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.398167"
                                 y3="6.656688"
                                 z3="8.59557"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.765675"
                                 y3="6.717572"
                                 z3="8.777915"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.451723"
                                 y3="9.906351"
                                 z3="9.55947"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.66312"
                                 y3="5.860873"
                                 z3="10.67996"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.936529"
                                 y3="5.631092"
                                 z3="9.944398"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.406168"
                                 y3="10.097292"
                                 z3="9.692896"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.306232"
                                 y3="3.317724"
                                 z3="7.795766"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0047,7.6107,10.8529;4.46,5.2858,12.1808;4.7852,6.9841,6.4924;7.8067,4.1204,8.0638;6.1519,5.8362,6.6643;5.0757,8.5728,7.2784;4.6346,7.2408,4.9019;6.7446,5.5271,8.4406;.7944,6.5557,8.5324;4.991,6.6038,8.6587;6.0419,4.8894,10.0472;2.9751,8.387,9.1003;3.0293,6.4497,6.9397;4.7267,8.3496,9.1199;2.3982,6.6567,8.5956;7.7657,6.7176,8.7779;5.4517,9.9064,9.5595;4.6631,5.8609,10.68;2.9365,5.6311,9.9444;6.4062,10.0973,9.6929;7.3062,3.3177,7.7958;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">43</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.03047062</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01489736</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">0.00437560</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">0.01489736</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00437560</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.19898380</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">0.06286561</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.008157"
                                 y3="7.660301"
                                 z3="10.846006"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.521259"
                                 y3="5.35212"
                                 z3="12.209277"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.821973"
                                 y3="7.026991"
                                 z3="6.501972"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.666077"
                                 y3="3.999162"
                                 z3="8.026642"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.18515"
                                 y3="5.877616"
                                 z3="6.649965"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.091981"
                                 y3="8.613156"
                                 z3="7.308063"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.66874"
                                 y3="7.326396"
                                 z3="4.918241"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.742625"
                                 y3="5.501131"
                                 z3="8.420342"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.833501"
                                 y3="6.439537"
                                 z3="8.496994"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.052791"
                                 y3="6.655087"
                                 z3="8.672512"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.048801"
                                 y3="4.894575"
                                 z3="10.056927"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.94298"
                                 y3="8.342975"
                                 z3="9.080838"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.097875"
                                 y3="6.43176"
                                 z3="6.9459"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.700573"
                                 y3="8.391687"
                                 z3="9.123031"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.43206"
                                 y3="6.607254"
                                 z3="8.586602"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.887262"
                                 y3="6.575254"
                                 z3="8.729385"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.344923"
                                 y3="9.975418"
                                 z3="9.574878"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.709032"
                                 y3="5.88885"
                                 z3="10.692489"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.00465"
                                 y3="5.598149"
                                 z3="9.936475"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.281745"
                                 y3="10.224155"
                                 z3="9.726149"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.107249"
                                 y3="3.219001"
                                 z3="7.816619"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0082,7.6603,10.846;4.5213,5.3521,12.2093;4.822,7.027,6.502;7.6661,3.9992,8.0266;6.1852,5.8776,6.65;5.092,8.6132,7.3081;4.6687,7.3264,4.9182;6.7426,5.5011,8.4203;.8335,6.4395,8.497;5.0528,6.6551,8.6725;6.0488,4.8946,10.0569;2.943,8.343,9.0808;3.0979,6.4318,6.9459;4.7006,8.3917,9.123;2.4321,6.6073,8.5866;7.8873,6.5753,8.7294;5.3449,9.9754,9.5749;4.709,5.8888,10.6925;3.0046,5.5981,9.9365;6.2817,10.2242,9.7261;7.1072,3.219,7.8166;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">44</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.03143702</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01340315</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">0.00438914</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">0.01340315</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00438914</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03550292</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">0.00955867</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.001096"
                                 y3="7.66067"
                                 z3="10.847061"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.529426"
                                 y3="5.353233"
                                 z3="12.219281"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.824041"
                                 y3="7.020232"
                                 z3="6.506416"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.648822"
                                 y3="3.989032"
                                 z3="8.02403"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.186253"
                                 y3="5.873663"
                                 z3="6.65157"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.101281"
                                 y3="8.611374"
                                 z3="7.3082"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.688636"
                                 y3="7.322728"
                                 z3="4.921463"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.739369"
                                 y3="5.501236"
                                 z3="8.416451"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.840831"
                                 y3="6.454634"
                                 z3="8.496645"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.05381"
                                 y3="6.658839"
                                 z3="8.679376"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.050712"
                                 y3="4.898285"
                                 z3="10.059927"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.942276"
                                 y3="8.339367"
                                 z3="9.074018"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.105496"
                                 y3="6.421597"
                                 z3="6.949564"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.701393"
                                 y3="8.399166"
                                 z3="9.127044"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.441285"
                                 y3="6.606014"
                                 z3="8.589036"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.895739"
                                 y3="6.563276"
                                 z3="8.731985"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.322979"
                                 y3="9.991353"
                                 z3="9.583672"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.710221"
                                 y3="5.882034"
                                 z3="10.699119"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.01016"
                                 y3="5.59152"
                                 z3="9.939447"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.261173"
                                 y3="10.246828"
                                 z3="9.713887"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.094408"
                                 y3="3.215495"
                                 z3="7.781116"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0011,7.6607,10.8471;4.5294,5.3532,12.2193;4.824,7.0202,6.5064;7.6488,3.989,8.024;6.1863,5.8737,6.6516;5.1013,8.6114,7.3082;4.6886,7.3227,4.9215;6.7394,5.5012,8.4165;.8408,6.4546,8.4966;5.0538,6.6588,8.6794;6.0507,4.8983,10.0599;2.9423,8.3394,9.074;3.1055,6.4216,6.9496;4.7014,8.3992,9.127;2.4413,6.606,8.589;7.8957,6.5633,8.732;5.323,9.9914,9.5837;4.7102,5.882,10.6991;3.0102,5.5915,9.9394;6.2612,10.2468,9.7139;7.0944,3.2155,7.7811;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">45</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.03198929</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01296291</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">0.00370160</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">0.01296291</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00370160</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18219586</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">0.05156361</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.003431"
                                 y3="7.694391"
                                 z3="10.842612"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.557666"
                                 y3="5.404514"
                                 z3="12.244779"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.85586"
                                 y3="7.037174"
                                 z3="6.514345"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.52306"
                                 y3="3.903386"
                                 z3="7.990651"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.20439"
                                 y3="5.890382"
                                 z3="6.634799"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.122396"
                                 y3="8.64614"
                                 z3="7.324022"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.726836"
                                 y3="7.362329"
                                 z3="4.933858"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.746108"
                                 y3="5.482712"
                                 z3="8.402523"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.885738"
                                 y3="6.399448"
                                 z3="8.482304"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.114386"
                                 y3="6.686911"
                                 z3="8.688976"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.07784"
                                 y3="4.914814"
                                 z3="10.080079"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.929418"
                                 y3="8.306321"
                                 z3="9.058049"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.162288"
                                 y3="6.378076"
                                 z3="6.945797"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.691633"
                                 y3="8.430968"
                                 z3="9.131504"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.483106"
                                 y3="6.568556"
                                 z3="8.584842"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.98599"
                                 y3="6.444229"
                                 z3="8.720301"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.218037"
                                 y3="10.053668"
                                 z3="9.609936"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.7403"
                                 y3="5.899125"
                                 z3="10.713134"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.066817"
                                 y3="5.560287"
                                 z3="9.937059"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.141892"
                                 y3="10.36216"
                                 z3="9.736235"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.912212"
                                 y3="3.174984"
                                 z3="7.743503"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:5.0034,7.6944,10.8426;4.5577,5.4045,12.2448;4.8559,7.0372,6.5143;7.5231,3.9034,7.9907;6.2044,5.8904,6.6348;5.1224,8.6461,7.324;4.7268,7.3623,4.9339;6.7461,5.4827,8.4025;.8857,6.3994,8.4823;5.1144,6.6869,8.689;6.0778,4.9148,10.0801;2.9294,8.3063,9.058;3.1623,6.3781,6.9458;4.6916,8.431,9.1315;2.4831,6.5686,8.5848;7.986,6.4442,8.7203;5.218,10.0537,9.6099;4.7403,5.8991,10.7131;3.0668,5.5603,9.9371;6.1419,10.3622,9.7362;6.9122,3.175,7.7435;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">46</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.03236515</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00933359</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">0.00284588</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">0.00933359</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00284588</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02528985</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">0.00818782</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="4.993993"
                                 y3="7.687529"
                                 z3="10.843913"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.548535"
                                 y3="5.394034"
                                 z3="12.242081"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.849905"
                                 y3="7.02946"
                                 z3="6.515683"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.533156"
                                 y3="3.917024"
                                 z3="7.991619"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.201063"
                                 y3="5.883992"
                                 z3="6.633473"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.112976"
                                 y3="8.644479"
                                 z3="7.316962"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.728917"
                                 y3="7.351122"
                                 z3="4.933794"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.750053"
                                 y3="5.489702"
                                 z3="8.4005"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.887795"
                                 y3="6.424738"
                                 z3="8.489392"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.109996"
                                 y3="6.682608"
                                 z3="8.689016"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.085414"
                                 y3="4.920931"
                                 z3="10.080654"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.935628"
                                 y3="8.316531"
                                 z3="9.05746"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.154776"
                                 y3="6.36125"
                                 z3="6.94339"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.693519"
                                 y3="8.428507"
                                 z3="9.134401"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.486619"
                                 y3="6.572757"
                                 z3="8.586477"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.979665"
                                 y3="6.462675"
                                 z3="8.728426"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.225331"
                                 y3="10.052528"
                                 z3="9.612734"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.733602"
                                 y3="5.893153"
                                 z3="10.712774"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.06097"
                                 y3="5.555328"
                                 z3="9.935825"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.157576"
                                 y3="10.340658"
                                 z3="9.729848"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.919915"
                                 y3="3.19157"
                                 z3="7.740888"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.994,7.6875,10.8439;4.5485,5.394,12.2421;4.8499,7.0295,6.5157;7.5332,3.917,7.9916;6.2011,5.884,6.6335;5.113,8.6445,7.317;4.7289,7.3511,4.9338;6.7501,5.4897,8.4005;.8878,6.4247,8.4894;5.11,6.6826,8.689;6.0854,4.9209,10.0807;2.9356,8.3165,9.0575;3.1548,6.3613,6.9434;4.6935,8.4285,9.1344;2.4866,6.5728,8.5865;7.9797,6.4627,8.7284;5.2253,10.0525,9.6127;4.7336,5.8932,10.7128;3.061,5.5553,9.9358;6.1576,10.3407,9.7298;6.9199,3.1916,7.7409;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">47</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.03260900</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00663152</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">0.00222108</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">0.00663152</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00222108</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04230360</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">0.00863581</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="4.98977"
                                 y3="7.691284"
                                 z3="10.843342"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.549541"
                                 y3="5.399433"
                                 z3="12.243671"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.852675"
                                 y3="7.031089"
                                 z3="6.517467"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.512783"
                                 y3="3.909881"
                                 z3="7.987426"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.20705"
                                 y3="5.88505"
                                 z3="6.630072"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.102609"
                                 y3="8.648797"
                                 z3="7.315716"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.733945"
                                 y3="7.359277"
                                 z3="4.936794"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.755205"
                                 y3="5.490896"
                                 z3="8.400001"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.898968"
                                 y3="6.419707"
                                 z3="8.489286"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.12353"
                                 y3="6.687054"
                                 z3="8.688025"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.09462"
                                 y3="4.928759"
                                 z3="10.087725"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.939167"
                                 y3="8.316427"
                                 z3="9.053368"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.161237"
                                 y3="6.341791"
                                 z3="6.940822"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.691544"
                                 y3="8.430335"
                                 z3="9.135641"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.497329"
                                 y3="6.563959"
                                 z3="8.584099"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.993615"
                                 y3="6.452173"
                                 z3="8.725674"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.216265"
                                 y3="10.057044"
                                 z3="9.613178"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.735384"
                                 y3="5.896636"
                                 z3="10.714156"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.068181"
                                 y3="5.546913"
                                 z3="9.932763"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.148376"
                                 y3="10.342399"
                                 z3="9.738423"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.877611"
                                 y3="3.201672"
                                 z3="7.741658"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9898,7.6913,10.8433;4.5495,5.3994,12.2437;4.8527,7.0311,6.5175;7.5128,3.9099,7.9874;6.207,5.885,6.6301;5.1026,8.6488,7.3157;4.7339,7.3593,4.9368;6.7552,5.4909,8.4;.899,6.4197,8.4893;5.1235,6.6871,8.688;6.0946,4.9288,10.0877;2.9392,8.3164,9.0534;3.1612,6.3418,6.9408;4.6915,8.4303,9.1356;2.4973,6.564,8.5841;7.9936,6.4522,8.7257;5.2163,10.057,9.6132;4.7354,5.8966,10.7142;3.0682,5.5469,9.9328;6.1484,10.3424,9.7384;6.8776,3.2017,7.7417;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">48</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.03259109</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00622889</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">0.00180135</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">0.00622889</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00180135</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03110059</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">0.00677785</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="4.986807"
                                 y3="7.693567"
                                 z3="10.842615"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.5537"
                                 y3="5.401021"
                                 z3="12.24582"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.855445"
                                 y3="7.03367"
                                 z3="6.517711"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.496502"
                                 y3="3.903494"
                                 z3="7.982697"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.21325"
                                 y3="5.888386"
                                 z3="6.628289"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.094847"
                                 y3="8.650025"
                                 z3="7.31587"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.740162"
                                 y3="7.371293"
                                 z3="4.938949"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.757002"
                                 y3="5.491593"
                                 z3="8.400064"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.90728"
                                 y3="6.415276"
                                 z3="8.489212"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.133953"
                                 y3="6.691596"
                                 z3="8.686351"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.099127"
                                 y3="4.934238"
                                 z3="10.093626"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.940915"
                                 y3="8.314189"
                                 z3="9.051526"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.166956"
                                 y3="6.332088"
                                 z3="6.939673"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.689855"
                                 y3="8.432256"
                                 z3="9.136442"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.505964"
                                 y3="6.556137"
                                 z3="8.581774"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="8.004581"
                                 y3="6.442686"
                                 z3="8.717428"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.207951"
                                 y3="10.059948"
                                 z3="9.610074"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.736428"
                                 y3="5.8978"
                                 z3="10.715997"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.073459"
                                 y3="5.541481"
                                 z3="9.931192"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.138711"
                                 y3="10.345673"
                                 z3="9.743483"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.846511"
                                 y3="3.204161"
                                 z3="7.750516"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9868,7.6936,10.8426;4.5537,5.401,12.2458;4.8554,7.0337,6.5177;7.4965,3.9035,7.9827;6.2133,5.8884,6.6283;5.0948,8.65,7.3159;4.7402,7.3713,4.9389;6.757,5.4916,8.4001;.9073,6.4153,8.4892;5.134,6.6916,8.6864;6.0991,4.9342,10.0936;2.9409,8.3142,9.0515;3.167,6.3321,6.9397;4.6899,8.4323,9.1364;2.506,6.5561,8.5818;8.0046,6.4427,8.7174;5.208,10.0599,9.6101;4.7364,5.8978,10.716;3.0735,5.5415,9.9312;6.1387,10.3457,9.7435;6.8465,3.2042,7.7505;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">49</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.03258091</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00548188</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">0.00148261</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">0.00548188</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00148261</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01739206</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">0.00419982</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="4.985169"
                                 y3="7.694789"
                                 z3="10.843314"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.557471"
                                 y3="5.400795"
                                 z3="12.247882"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.857146"
                                 y3="7.035593"
                                 z3="6.518305"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.486265"
                                 y3="3.898133"
                                 z3="7.980637"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.216982"
                                 y3="5.892248"
                                 z3="6.629251"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.090444"
                                 y3="8.65024"
                                 z3="7.317976"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.745215"
                                 y3="7.379139"
                                 z3="4.940503"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.757363"
                                 y3="5.492084"
                                 z3="8.401989"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.911822"
                                 y3="6.411487"
                                 z3="8.487663"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.14077"
                                 y3="6.694798"
                                 z3="8.686382"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.100808"
                                 y3="4.937755"
                                 z3="10.098371"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.939862"
                                 y3="8.311455"
                                 z3="9.051151"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.171101"
                                 y3="6.330206"
                                 z3="6.93889"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.688338"
                                 y3="8.433622"
                                 z3="9.137902"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.510891"
                                 y3="6.551304"
                                 z3="8.579581"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="8.012234"
                                 y3="6.436243"
                                 z3="8.709671"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.202669"
                                 y3="10.061425"
                                 z3="9.607713"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.736629"
                                 y3="5.898326"
                                 z3="10.718103"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.076232"
                                 y3="5.53859"
                                 z3="9.930629"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.132876"
                                 y3="10.348382"
                                 z3="9.740498"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.829118"
                                 y3="3.203964"
                                 z3="7.752895"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9852,7.6948,10.8433;4.5575,5.4008,12.2479;4.8571,7.0356,6.5183;7.4863,3.8981,7.9806;6.217,5.8922,6.6293;5.0904,8.6502,7.318;4.7452,7.3791,4.9405;6.7574,5.4921,8.402;.9118,6.4115,8.4877;5.1408,6.6948,8.6864;6.1008,4.9378,10.0984;2.9399,8.3115,9.0512;3.1711,6.3302,6.9389;4.6883,8.4336,9.1379;2.5109,6.5513,8.5796;8.0122,6.4362,8.7097;5.2027,10.0614,9.6077;4.7366,5.8983,10.7181;3.0762,5.5386,9.9306;6.1329,10.3484,9.7405;6.8291,3.204,7.7529;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">50</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.03258104</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00375276</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">0.00119629</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">0.00375276</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00119629</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01072288</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">0.00260679</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="4.983243"
                                 y3="7.692824"
                                 z3="10.845118"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.558727"
                                 y3="5.395943"
                                 z3="12.248265"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.856983"
                                 y3="7.037147"
                                 z3="6.517909"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.484212"
                                 y3="3.897674"
                                 z3="7.97964"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.217583"
                                 y3="5.89651"
                                 z3="6.630475"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.087611"
                                 y3="8.650442"
                                 z3="7.32027"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.748277"
                                 y3="7.383399"
                                 z3="4.940314"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.75664"
                                 y3="5.493958"
                                 z3="8.403601"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.912528"
                                 y3="6.411274"
                                 z3="8.486966"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.142309"
                                 y3="6.696137"
                                 z3="8.686821"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.101743"
                                 y3="4.939304"
                                 z3="10.099975"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.937929"
                                 y3="8.309745"
                                 z3="9.053602"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.171602"
                                 y3="6.334132"
                                 z3="6.937404"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.687373"
                                 y3="8.433418"
                                 z3="9.140384"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.511926"
                                 y3="6.550038"
                                 z3="8.577837"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="8.014363"
                                 y3="6.436981"
                                 z3="8.703865"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.203067"
                                 y3="10.060961"
                                 z3="9.606378"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.735407"
                                 y3="5.896076"
                                 z3="10.719154"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.076209"
                                 y3="5.537069"
                                 z3="9.93007"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.134751"
                                 y3="10.346974"
                                 z3="9.729775"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.826924"
                                 y3="3.200571"
                                 z3="7.761485"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9832,7.6928,10.8451;4.5587,5.3959,12.2483;4.857,7.0371,6.5179;7.4842,3.8977,7.9796;6.2176,5.8965,6.6305;5.0876,8.6504,7.3203;4.7483,7.3834,4.9403;6.7566,5.494,8.4036;.9125,6.4113,8.487;5.1423,6.6961,8.6868;6.1017,4.9393,10.1;2.9379,8.3097,9.0536;3.1716,6.3341,6.9374;4.6874,8.4334,9.1404;2.5119,6.55,8.5778;8.0144,6.437,8.7039;5.2031,10.061,9.6064;4.7354,5.8961,10.7192;3.0762,5.5371,9.9301;6.1348,10.347,9.7298;6.8269,3.2006,7.7615;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">51</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.03261413</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00229016</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">0.00095469</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">0.00229016</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00095469</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01651520</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">0.00330209</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="4.979505"
                                 y3="7.690777"
                                 z3="10.848103"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.558353"
                                 y3="5.391465"
                                 z3="12.248419"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.857614"
                                 y3="7.039196"
                                 z3="6.51777"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.479695"
                                 y3="3.896446"
                                 z3="7.978253"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.217874"
                                 y3="5.900998"
                                 z3="6.631759"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.08451"
                                 y3="8.652332"
                                 z3="7.323473"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.752735"
                                 y3="7.386949"
                                 z3="4.940107"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.756909"
                                 y3="5.495626"
                                 z3="8.406032"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.913222"
                                 y3="6.408979"
                                 z3="8.486623"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.145326"
                                 y3="6.698403"
                                 z3="8.688061"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.105582"
                                 y3="4.942069"
                                 z3="10.102022"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.935226"
                                 y3="8.307124"
                                 z3="9.057765"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.172828"
                                 y3="6.337932"
                                 z3="6.935269"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.685691"
                                 y3="8.43324"
                                 z3="9.143993"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.512499"
                                 y3="6.54878"
                                 z3="8.575923"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="8.018903"
                                 y3="6.435097"
                                 z3="8.699846"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.202531"
                                 y3="10.061881"
                                 z3="9.606772"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.734434"
                                 y3="5.893896"
                                 z3="10.72004"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.077655"
                                 y3="5.534947"
                                 z3="9.928681"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.13692"
                                 y3="10.346277"
                                 z3="9.71326"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.821392"
                                 y3="3.198161"
                                 z3="7.767136"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9795,7.6908,10.8481;4.5584,5.3915,12.2484;4.8576,7.0392,6.5178;7.4797,3.8964,7.9783;6.2179,5.901,6.6318;5.0845,8.6523,7.3235;4.7527,7.3869,4.9401;6.7569,5.4956,8.406;.9132,6.409,8.4866;5.1453,6.6984,8.6881;6.1056,4.9421,10.102;2.9352,8.3071,9.0578;3.1728,6.3379,6.9353;4.6857,8.4332,9.144;2.5125,6.5488,8.5759;8.0189,6.4351,8.6998;5.2025,10.0619,9.6068;4.7344,5.8939,10.72;3.0777,5.5349,9.9287;6.1369,10.3463,9.7133;6.8214,3.1982,7.7671;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">52</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.03263004</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00227492</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">0.00075380</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">0.00227492</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00075380</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02092804</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">0.00384679</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="4.973679"
                                 y3="7.688021"
                                 z3="10.85247"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.556626"
                                 y3="5.387325"
                                 z3="12.247585"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.857657"
                                 y3="7.041226"
                                 z3="6.517871"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.4755"
                                 y3="3.897301"
                                 z3="7.97887"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.217493"
                                 y3="5.904461"
                                 z3="6.633068"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.080308"
                                 y3="8.654986"
                                 z3="7.326431"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.756845"
                                 y3="7.38838"
                                 z3="4.939699"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.757998"
                                 y3="5.498125"
                                 z3="8.408849"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.912697"
                                 y3="6.405167"
                                 z3="8.486213"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.147699"
                                 y3="6.700807"
                                 z3="8.690193"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.111027"
                                 y3="4.945702"
                                 z3="10.10338"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.932608"
                                 y3="8.30435"
                                 z3="9.062616"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.172792"
                                 y3="6.342111"
                                 z3="6.933078"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.683778"
                                 y3="8.432044"
                                 z3="9.148392"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.511457"
                                 y3="6.548741"
                                 z3="8.574052"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="8.023249"
                                 y3="6.434734"
                                 z3="8.699269"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.205009"
                                 y3="10.061656"
                                 z3="9.608755"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.733702"
                                 y3="5.891697"
                                 z3="10.72009"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.07959"
                                 y3="5.532931"
                                 z3="9.925889"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.14317"
                                 y3="10.34182"
                                 z3="9.692332"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.816519"
                                 y3="3.198991"
                                 z3="7.770205"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9737,7.688,10.8525;4.5566,5.3873,12.2476;4.8577,7.0412,6.5179;7.4755,3.8973,7.9789;6.2175,5.9045,6.6331;5.0803,8.655,7.3264;4.7568,7.3884,4.9397;6.758,5.4981,8.4088;.9127,6.4052,8.4862;5.1477,6.7008,8.6902;6.111,4.9457,10.1034;2.9326,8.3043,9.0626;3.1728,6.3421,6.9331;4.6838,8.432,9.1484;2.5115,6.5487,8.5741;8.0232,6.4347,8.6993;5.205,10.0617,9.6088;4.7337,5.8917,10.7201;3.0796,5.5329,9.9259;6.1432,10.3418,9.6923;6.8165,3.199,7.7702;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">53</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.03263553</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00179243</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">0.00060678</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">0.00179243</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00060678</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01127049</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">0.00252148</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="4.969233"
                                 y3="7.68759"
                                 z3="10.855071"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.555102"
                                 y3="5.387115"
                                 z3="12.247253"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.858124"
                                 y3="7.042533"
                                 z3="6.517869"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.471593"
                                 y3="3.897593"
                                 z3="7.979993"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.217695"
                                 y3="5.90498"
                                 z3="6.633547"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.077595"
                                 y3="8.65679"
                                 z3="7.327653"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.759304"
                                 y3="7.389552"
                                 z3="4.939703"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.759598"
                                 y3="5.49895"
                                 z3="8.410642"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.91203"
                                 y3="6.400932"
                                 z3="8.486571"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.1507"
                                 y3="6.70255"
                                 z3="8.691487"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.114984"
                                 y3="4.948901"
                                 z3="10.10484"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.931449"
                                 y3="8.301895"
                                 z3="9.0651"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.172803"
                                 y3="6.343411"
                                 z3="6.932406"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.682485"
                                 y3="8.431366"
                                 z3="9.150445"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.510342"
                                 y3="6.548593"
                                 z3="8.57341"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="8.027671"
                                 y3="6.431528"
                                 z3="8.701481"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.205836"
                                 y3="10.061434"
                                 z3="9.610198"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.733887"
                                 y3="5.891565"
                                 z3="10.719987"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.081915"
                                 y3="5.532375"
                                 z3="9.923518"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.146008"
                                 y3="10.338826"
                                 z3="9.681061"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.811051"
                                 y3="3.202098"
                                 z3="7.767072"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9692,7.6876,10.8551;4.5551,5.3871,12.2473;4.8581,7.0425,6.5179;7.4716,3.8976,7.98;6.2177,5.905,6.6335;5.0776,8.6568,7.3277;4.7593,7.3896,4.9397;6.7596,5.4989,8.4106;.912,6.4009,8.4866;5.1507,6.7025,8.6915;6.115,4.9489,10.1048;2.9314,8.3019,9.0651;3.1728,6.3434,6.9324;4.6825,8.4314,9.1504;2.5103,6.5486,8.5734;8.0277,6.4315,8.7015;5.2058,10.0614,9.6102;4.7339,5.8916,10.72;3.0819,5.5324,9.9235;6.146,10.3388,9.6811;6.8111,3.2021,7.7671;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">54</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.03262648</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00156867</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">0.00052300</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">0.00156867</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00052300</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00685129</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">0.00169422</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="4.96617"
                                 y3="7.687607"
                                 z3="10.856684"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.555267"
                                 y3="5.386987"
                                 z3="12.247471"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.858286"
                                 y3="7.043791"
                                 z3="6.517531"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.468408"
                                 y3="3.897615"
                                 z3="7.981274"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.218137"
                                 y3="5.905444"
                                 z3="6.633603"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.075458"
                                 y3="8.657763"
                                 z3="7.328149"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.761011"
                                 y3="7.392099"
                                 z3="4.939724"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.760626"
                                 y3="5.499895"
                                 z3="8.411099"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.911291"
                                 y3="6.39775"
                                 z3="8.486496"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.153084"
                                 y3="6.703917"
                                 z3="8.692407"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.11688"
                                 y3="4.950807"
                                 z3="10.105837"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.930865"
                                 y3="8.299899"
                                 z3="9.065749"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.172717"
                                 y3="6.344273"
                                 z3="6.932218"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.68164"
                                 y3="8.4308"
                                 z3="9.151815"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.50943"
                                 y3="6.548065"
                                 z3="8.573041"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="8.030932"
                                 y3="6.429284"
                                 z3="8.702674"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.206661"
                                 y3="10.060437"
                                 z3="9.610831"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.734473"
                                 y3="5.891314"
                                 z3="10.720217"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.083745"
                                 y3="5.532023"
                                 z3="9.921708"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.14756"
                                 y3="10.337012"
                                 z3="9.67421"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.806765"
                                 y3="3.203795"
                                 z3="7.766569"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9662,7.6876,10.8567;4.5553,5.387,12.2475;4.8583,7.0438,6.5175;7.4684,3.8976,7.9813;6.2181,5.9054,6.6336;5.0755,8.6578,7.3281;4.761,7.3921,4.9397;6.7606,5.4999,8.4111;.9113,6.3978,8.4865;5.1531,6.7039,8.6924;6.1169,4.9508,10.1058;2.9309,8.2999,9.0657;3.1727,6.3443,6.9322;4.6816,8.4308,9.1518;2.5094,6.5481,8.573;8.0309,6.4293,8.7027;5.2067,10.0604,9.6108;4.7345,5.8913,10.7202;3.0837,5.532,9.9217;6.1476,10.337,9.6742;6.8068,3.2038,7.7666;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">55</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.03262921</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00183364</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">0.00050181</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">0.00183364</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050181</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00675719</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">0.00202118</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="4.962932"
                                 y3="7.688662"
                                 z3="10.858049"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.556095"
                                 y3="5.387973"
                                 z3="12.248123"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.858864"
                                 y3="7.045176"
                                 z3="6.517116"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.463711"
                                 y3="3.896307"
                                 z3="7.982279"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.21886"
                                 y3="5.905805"
                                 z3="6.633571"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.073063"
                                 y3="8.658812"
                                 z3="7.328389"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.763197"
                                 y3="7.395389"
                                 z3="4.93981"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.76191"
                                 y3="5.500464"
                                 z3="8.411361"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.910793"
                                 y3="6.393546"
                                 z3="8.486157"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.156674"
                                 y3="6.706092"
                                 z3="8.6934"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.11931"
                                 y3="4.953678"
                                 z3="10.107677"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.929912"
                                 y3="8.297628"
                                 z3="9.065907"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.173345"
                                 y3="6.344451"
                                 z3="6.932215"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.680373"
                                 y3="8.430683"
                                 z3="9.152794"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.508754"
                                 y3="6.546884"
                                 z3="8.572564"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="8.035809"
                                 y3="6.424979"
                                 z3="8.703033"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.20627"
                                 y3="10.059895"
                                 z3="9.611036"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.735537"
                                 y3="5.891892"
                                 z3="10.720759"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.086328"
                                 y3="5.531568"
                                 z3="9.919772"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.147661"
                                 y3="10.335373"
                                 z3="9.670237"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.800007"
                                 y3="3.205318"
                                 z3="7.765059"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9629,7.6887,10.858;4.5561,5.388,12.2481;4.8589,7.0452,6.5171;7.4637,3.8963,7.9823;6.2189,5.9058,6.6336;5.0731,8.6588,7.3284;4.7632,7.3954,4.9398;6.7619,5.5005,8.4114;.9108,6.3935,8.4862;5.1567,6.7061,8.6934;6.1193,4.9537,10.1077;2.9299,8.2976,9.0659;3.1733,6.3445,6.9322;4.6804,8.4307,9.1528;2.5088,6.5469,8.5726;8.0358,6.425,8.703;5.2063,10.0599,9.611;4.7355,5.8919,10.7208;3.0863,5.5316,9.9198;6.1477,10.3354,9.6702;6.8,3.2053,7.7651;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">56</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.03262925</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00159488</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">0.00051904</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">0.00159488</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00051904</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00277556</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">0.00101105</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="4.961537"
                                 y3="7.689424"
                                 z3="10.858271"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.556958"
                                 y3="5.387844"
                                 z3="12.24861"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.858766"
                                 y3="7.046036"
                                 z3="6.516175"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.461761"
                                 y3="3.895519"
                                 z3="7.982952"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.219053"
                                 y3="5.906365"
                                 z3="6.633337"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.071247"
                                 y3="8.659042"
                                 z3="7.328091"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.764045"
                                 y3="7.397593"
                                 z3="4.939207"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.762341"
                                 y3="5.501184"
                                 z3="8.410892"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.910231"
                                 y3="6.391776"
                                 z3="8.486027"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.158942"
                                 y3="6.706928"
                                 z3="8.693511"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.120639"
                                 y3="4.955331"
                                 z3="10.109047"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.929424"
                                 y3="8.296486"
                                 z3="9.065604"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.173411"
                                 y3="6.34521"
                                 z3="6.931946"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.680045"
                                 y3="8.430587"
                                 z3="9.152942"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.508197"
                                 y3="6.546129"
                                 z3="8.57228"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="8.037858"
                                 y3="6.423342"
                                 z3="8.702202"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.206312"
                                 y3="10.059446"
                                 z3="9.610544"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.736033"
                                 y3="5.892086"
                                 z3="10.721294"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.087482"
                                 y3="5.531451"
                                 z3="9.918795"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.14789"
                                 y3="10.333845"
                                 z3="9.670745"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.797232"
                                 y3="3.204953"
                                 z3="7.766837"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9615,7.6894,10.8583;4.557,5.3878,12.2486;4.8588,7.046,6.5162;7.4618,3.8955,7.983;6.2191,5.9064,6.6333;5.0712,8.659,7.3281;4.764,7.3976,4.9392;6.7623,5.5012,8.4109;.9102,6.3918,8.486;5.1589,6.7069,8.6935;6.1206,4.9553,10.109;2.9294,8.2965,9.0656;3.1734,6.3452,6.9319;4.68,8.4306,9.1529;2.5082,6.5461,8.5723;8.0379,6.4233,8.7022;5.2063,10.0594,9.6105;4.736,5.8921,10.7213;3.0875,5.5315,9.9188;6.1479,10.3338,9.6707;6.7972,3.205,7.7668;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">57</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.03264616</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00154270</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">0.00049306</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">0.00154270</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049306</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01040224</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">0.00280775</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="4.96082"
                                 y3="7.692268"
                                 z3="10.85719"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.559542"
                                 y3="5.388954"
                                 z3="12.249598"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.858752"
                                 y3="7.04778"
                                 z3="6.513922"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.456446"
                                 y3="3.892181"
                                 z3="7.98357"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.219422"
                                 y3="5.908062"
                                 z3="6.632061"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.06811"
                                 y3="8.659598"
                                 z3="7.326615"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.764082"
                                 y3="7.40113"
                                 z3="4.937526"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.762734"
                                 y3="5.502443"
                                 z3="8.408498"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.910103"
                                 y3="6.387792"
                                 z3="8.484866"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.163959"
                                 y3="6.709006"
                                 z3="8.693174"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.123194"
                                 y3="4.958325"
                                 z3="10.11205"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.928459"
                                 y3="8.294747"
                                 z3="9.063433"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.174931"
                                 y3="6.345636"
                                 z3="6.931411"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.680035"
                                 y3="8.431219"
                                 z3="9.151854"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.508039"
                                 y3="6.544109"
                                 z3="8.571625"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="8.041966"
                                 y3="6.419686"
                                 z3="8.698302"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.204663"
                                 y3="10.059765"
                                 z3="9.609549"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.738042"
                                 y3="5.893584"
                                 z3="10.722346"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.090595"
                                 y3="5.530269"
                                 z3="9.916896"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.145969"
                                 y3="10.332137"
                                 z3="9.681147"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.789543"
                                 y3="3.201886"
                                 z3="7.773671"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9608,7.6923,10.8572;4.5595,5.389,12.2496;4.8588,7.0478,6.5139;7.4564,3.8922,7.9836;6.2194,5.9081,6.6321;5.0681,8.6596,7.3266;4.7641,7.4011,4.9375;6.7627,5.5024,8.4085;.9101,6.3878,8.4849;5.164,6.709,8.6932;6.1232,4.9583,10.112;2.9285,8.2947,9.0634;3.1749,6.3456,6.9314;4.68,8.4312,9.1519;2.508,6.5441,8.5716;8.042,6.4197,8.6983;5.2047,10.0598,9.6095;4.738,5.8936,10.7223;3.0906,5.5303,9.9169;6.146,10.3321,9.6811;6.7895,3.2019,7.7737;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">58</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.03263065</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00130382</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">0.00034489</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">0.00130382</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034489</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00280078</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">0.00082771</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="4.961606"
                                 y3="7.692243"
                                 z3="10.856756"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.558941"
                                 y3="5.38791"
                                 z3="12.249106"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.858349"
                                 y3="7.047288"
                                 z3="6.51364"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.458351"
                                 y3="3.892236"
                                 z3="7.984143"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.219221"
                                 y3="5.908097"
                                 z3="6.632369"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.067893"
                                 y3="8.659176"
                                 z3="7.325787"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.763334"
                                 y3="7.399107"
                                 z3="4.936855"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.762882"
                                 y3="5.502686"
                                 z3="8.407915"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.90936"
                                 y3="6.389321"
                                 z3="8.485055"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.163644"
                                 y3="6.709121"
                                 z3="8.693108"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.122645"
                                 y3="4.957941"
                                 z3="10.111718"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.928447"
                                 y3="8.295917"
                                 z3="9.063165"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.174723"
                                 y3="6.345982"
                                 z3="6.931838"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="4.680358"
                                 y3="8.431258"
                                 z3="9.151399"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.507291"
                                 y3="6.544776"
                                 z3="8.572018"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="8.041052"
                                 y3="6.421466"
                                 z3="8.697185"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.204959"
                                 y3="10.059978"
                                 z3="9.609566"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.737945"
                                 y3="5.893454"
                                 z3="10.722258"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.08989"
                                 y3="5.530471"
                                 z3="9.916974"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.146547"
                                 y3="10.330808"
                                 z3="9.683948"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.791969"
                                 y3="3.201342"
                                 z3="7.774504"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="H2O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9616,7.6922,10.8568;4.5589,5.3879,12.2491;4.8583,7.0473,6.5136;7.4584,3.8922,7.9841;6.2192,5.9081,6.6324;5.0679,8.6592,7.3258;4.7633,7.3991,4.9369;6.7629,5.5027,8.4079;.9094,6.3893,8.4851;5.1636,6.7091,8.6931;6.1226,4.9579,10.1117;2.9284,8.2959,9.0632;3.1747,6.346,6.9318;4.6804,8.4313,9.1514;2.5073,6.5448,8.572;8.0411,6.4215,8.6972;5.205,10.06,9.6096;4.7379,5.8935,10.7223;3.0899,5.5305,9.917;6.1465,10.3308,9.6839;6.792,3.2013,7.7745;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">59</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.03264040</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00092171</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">0.00026870</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">0.00092171</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026870</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00548282</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">0.00166150</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">-1</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O V O O O O V O O O O O V V O O V O H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="21">15.99491400 15.99491400 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 50.94396300 50.94396300 15.99491400 15.99491400 50.94396300 15.99491400 1.00782500 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">6821.7977 7175.2922 9165.3283</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">44.398</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">34.461</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">76.506</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">155.365</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">55.320</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">57.098</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">75.647</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">81.609</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">4059.39</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">616.69</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">4879.93</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.857346</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="57">-99.967 35.303 86.187 87.211 90.126 125.295 130.354 146.434 155.479 162.101 176.166 180.964 184.700 198.658 199.701 202.515 217.455 227.114 243.255 244.040 250.667 263.021 268.032 269.290 282.200 291.103 294.751 308.099 346.768 360.647 389.373 428.200 438.852 448.889 474.577 525.080 541.831 557.924 581.447 587.664 646.397 648.275 658.619 665.453 681.069 710.054 729.740 743.549 743.992 751.500 782.723 966.156 976.730 1006.604 1024.136 3611.125 3613.417</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O V O O O O V O O O O O V V O O V O H H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="3591">-0.021 0.001 0.006 -0.006 -0.011 -0.002 0.004 0.010 0.006 -0.001 -0.001 0.001 0.007 0.007 0.001 0.020 -0.003 0.008 0.006 0.012 0.005 -0.000 0.001 -0.005 0.000 -0.000 -0.001 0.000 -0.002 0.002 -0.007 -0.006 -0.002 -0.001 -0.007 0.024 -0.000 0.009 0.003 -0.001 -0.008 0.028 0.000 -0.001 0.002 -0.000 -0.002 0.003 0.003 0.023 -0.081 -0.004 -0.011 -0.001 0.001 -0.010 -0.001 0.004 0.261 -0.960 -0.001 0.001 -0.006 0.023 -0.077 -0.006 -0.035 -0.099 -0.043 -0.041 -0.066 -0.006 0.408 0.203 0.067 -0.042 -0.079 0.020 0.026 -0.071 -0.031 -0.034 -0.105 -0.016 0.034 0.054 0.016 -0.051 0.168 0.045 -0.102 -0.071 -0.022 -0.037 -0.055 -0.058 0.040 0.066 0.020 -0.088 0.037 0.003 0.047 -0.050 -0.011 -0.041 0.075 0.020 -0.160 0.307 0.078 0.220 -0.100 -0.026 -0.041 -0.060 -0.031 -0.086 0.032 0.009 0.253 -0.200 -0.074 0.577 0.052 0.032 -0.261 -0.033 0.092 -0.111 -0.211 -0.094 -0.023 -0.018 0.007 -0.079 -0.078 0.065 0.066 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                               dictRef="a:dipolederivY"
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                               size="1"
                               units="nonsi:hartree">-0.239</array>
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                               size="1"
                               units="nonsi2:km.mol-1">56.957</array>
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                               size="1"
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                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
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                        </list>
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                        id="a12"
                        x3="2.928447"
                        y3="8.295917"
                        z3="9.063165"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.174723"
                        y3="6.345982"
                        z3="6.931838"/>
                  <atom elementType="V"
                        id="a14"
                        x3="4.680358"
                        y3="8.431258"
                        z3="9.151399"/>
                  <atom elementType="V"
                        id="a15"
                        x3="2.507291"
                        y3="6.544776"
                        z3="8.572018"/>
                  <atom elementType="O"
                        id="a16"
                        x3="8.041052"
                        y3="6.421466"
                        z3="8.697185"/>
                  <atom elementType="O"
                        id="a17"
                        x3="5.204959"
                        y3="10.059978"
                        z3="9.609566"/>
                  <atom elementType="V"
                        id="a18"
                        x3="4.737945"
                        y3="5.893454"
                        z3="10.722258"/>
                  <atom elementType="O"
                        id="a19"
                        x3="3.08989"
                        y3="5.530471"
                        z3="9.916974"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.146547"
                        y3="10.330808"
                        z3="9.683948"/>
                  <atom elementType="H"
                        id="a21"
                        x3="6.791969"
                        y3="3.201342"
                        z3="7.774504"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="H2O14V5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">478.6991</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2H2O.12O.5V/h2*1H2;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O14V5/c1-15-7-17(4)10-16(2,3)11-18(5,8-15)13-19(6,9-15,12-17)14(16,17)18/h2,6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;17;1;2;5;6;7;9;10;11;12;13;16;19;3;15;18;8;14/rA:21nOO1VOOOO1VO1O4OOOVVO1OVOHH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s12s13;s8;s14;s1s2s10s11;s15s18;s17;s4;/rC:4.9616,7.6922,10.8568;4.5589,5.3879,12.2491;4.8583,7.0473,6.5136;7.4584,3.8922,7.9841;6.2192,5.9081,6.6324;5.0679,8.6592,7.3258;4.7633,7.3991,4.9369;6.7629,5.5027,8.4079;.9094,6.3893,8.4851;5.1636,6.7091,8.6931;6.1226,4.9579,10.1117;2.9284,8.2959,9.0632;3.1747,6.346,6.9318;4.6804,8.4313,9.1514;2.5073,6.5448,8.572;8.0411,6.4215,8.6972;5.205,10.06,9.6096;4.7379,5.8935,10.7223;3.0899,5.5305,9.917;6.1465,10.3308,9.6839;6.792,3.2013,7.7745;/R:/0/N:9,4,16,2,7,17,19,13,12,11,5,1,6,10,15,8,18,3,14/E:(4,5)(7,8)(10,11)(12,13)(17,18)/CRV:1.1,3.1,4.1,5.1,14.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86</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">-8.222 -8.115 -7.946 -7.916 -7.700 -7.620 -7.525 -7.517 -7.421 -6.833 -4.954 -4.644 -4.571 -4.223 -4.199 -3.881 -3.768 -3.741 -3.716 -3.427</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">0.00000000030864</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00015189161281</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00007679968145</scalar>
               </module>
               <module cmlx:templateRef="qtaim" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="atoms">
                     <array dataType="xsd:integer" dictRef="a:id" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">8 8 8 8 8 8 8 8 8 8 8 8 8 8 23 23 23 23 23 1 1</array>
                     <array dataType="xsd:double" dictRef="x:coords" size="63">4.961606 7.692242 10.856755 4.558941 5.387910 12.249105 7.458351 3.892235 7.984142 6.219220 5.908096 6.632368 5.067893 8.659176 7.325787 4.763334 7.399106 4.936855 0.909360 6.389321 8.485055 5.163643 6.709121 8.693108 6.122645 4.957941 10.111717 2.928447 8.295916 9.063165 3.174722 6.345982 6.931838 8.041051 6.421466 8.697185 5.204959 10.059977 9.609566 3.089890 5.530470 9.916973 4.858348 7.047287 6.513640 6.762882 5.502686 8.407915 4.680358 8.431258 9.151399 2.507291 6.544775 8.572017 4.737944 5.893454 10.722257 6.146547 10.330807 9.683948 6.791968 3.201342 7.774504</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">4.961606</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">7.692242</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">10.856755</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192081E+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">4.558941</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">5.387910</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">12.249105</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3195234E+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">7.458351</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">3.892235</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">7.984142</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3188668E+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">6.219220</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">5.908096</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">6.632368</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3191597E+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">5.067893</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">8.659176</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">7.325787</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192085E+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">4.763334</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">7.399106</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">4.936855</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3195231E+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">0.909360</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.389321</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">8.485055</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3195525E+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">5.163643</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.709121</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">8.693108</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3189663E+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">6.122645</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">4.957941</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">10.111717</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3191597E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">10</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.928447</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">8.295916</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">9.063165</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3191997E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">11</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.174722</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.345982</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">6.931838</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190998E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">8.041051</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.421466</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">8.697185</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3195869E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.204959</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">10.059977</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">9.609566</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3188464E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.089890</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">5.530470</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">9.916973</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190993E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.858348</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">7.047287</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">6.513640</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1070683E+05</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">6.762882</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">5.502686</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">8.407915</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1070679E+05</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.680358</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">8.431258</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">9.151399</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1070682E+05</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.507291</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.544775</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">8.572017</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1070676E+05</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.737944</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">5.893454</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">10.722257</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1070682E+05</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">6.146547</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">10.330807</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">9.683948</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4490723E+00</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">6.791968</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">3.201342</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">7.774504</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4583373E+00</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.787977</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">8.349970</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">9.103047</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1710649E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2392120E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1080878E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1929781E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9109833E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6610607E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1652652E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1831365E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5495073E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8249596E-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">0.2615342E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3578031E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9626898E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7013472E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9805344E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7553916E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2014457E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2835966E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7152704E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3749851E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.773282</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.945469</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">8.717798</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2076257E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6813389E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6247943E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2460143E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1154627E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7561029E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1890257E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6182325E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1429445E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2195025E+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">0.1710508E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1530758E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1797494E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4214633E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8778287E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4270827E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9161060E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7851311E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4801202E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4661936E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.966735</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">7.860057</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">6.933747</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1480795E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4100519E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3496160E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3688646E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1756679E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5774922E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1443731E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1362862E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4945672E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4964138E-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">0.2152523E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2861316E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7087929E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5786000E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8320689E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6395493E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1850868E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2545659E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6953750E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3455403E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.016821</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">7.435393</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">7.704674</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3790884E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3440684E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2615987E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1913033E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1155517E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1683056E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4207640E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2779430E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1751521E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1744138E+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">0.4033389E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3859137E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1742514E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9405295E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1758322E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1101212E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1600266E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1540138E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5349016E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6881433E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.832144</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">8.041818</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">10.005605</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1270100E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4029412E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3462385E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6647426E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1950941E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4926898E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1231724E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9479361E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4488517E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5532960E-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">0.1742586E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2253447E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5108612E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4715224E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6988504E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5243453E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1591053E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2116898E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6747115E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3295587E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.885757</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">8.528674</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">8.227785</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1269031E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2052061E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7495979E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1792392E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1901823E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4920491E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1230123E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9459906E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4488058E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5595369E-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">0.1740226E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2250328E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5101028E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4709933E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6981819E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5235930E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1589819E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2114978E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6745997E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3293412E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.984362</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">9.248543</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">9.381288</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1618149E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1405563E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7173369E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1185831E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2341786E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6945655E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1736414E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1808570E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4767209E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7591143E-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">0.2537250E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3338087E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8008366E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6512431E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9204079E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7840265E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2157980E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3012021E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7075592E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3633150E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.912721</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">5.720523</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">10.301126</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1242012E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1107739E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9907889E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1092792E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4831982E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5261314E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1315328E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9823413E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4049444E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5676220E-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">0.1764610E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2213892E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4492820E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4576705E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6813106E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5566865E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1700259E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2250944E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6717501E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3274127E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.936459</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.299648</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">9.718586</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5094414E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3479378E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1069512E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1765285E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2801067E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2410595E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6026488E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1380242E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2001302E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8006899E-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">0.6027796E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6029104E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1307771E-04</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1394796E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2467129E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2046887E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8133089E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8646724E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5653520E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2516740E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.816175</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.476659</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">8.946831</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2014206E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5825818E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4219199E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3211524E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2413427E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7669729E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1917432E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6317788E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1339696E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2100311E+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">0.1706418E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1495403E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2110147E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4047531E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8473810E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4340179E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1008017E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8540788E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4776519E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4305660E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.645729</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">5.631176</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">11.514237</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2482989E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2794020E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3382774E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1403515E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2415688E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1036998E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2592495E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4374844E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6518181E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2392314E-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">0.4544723E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6496950E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1952227E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1152616E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1501468E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1292287E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2770900E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4074024E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7676597E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4663779E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.853861</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.805773</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">10.781297</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1478240E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1102450E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1815959E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1084754E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7568267E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5769714E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1442428E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1358181E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4935911E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4950007E-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">0.2148236E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2854043E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7058070E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5772693E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8304367E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6386517E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1848770E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2541738E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6951395E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3454468E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.835097</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.657675</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">8.285058</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2014335E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2014687E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1962126E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1432057E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4341861E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7671012E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1917753E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6318854E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1339615E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2100025E+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">0.1706677E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1495601E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2110757E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4047878E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8474443E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4340901E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1008043E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8541201E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4776571E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4306266E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.952206</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.831972</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">9.904829</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3778066E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1136636E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3925498E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6830097E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1064510E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1677944E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4194861E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2759292E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1746968E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1741808E+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">0.4017955E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3841049E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1769060E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9362916E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1751500E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1096873E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1596974E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1536301E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5345657E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6868448E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.997249</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.882669</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">7.592529</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5113693E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4115723E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3229381E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1286397E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3896160E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2418790E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6046975E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1391722E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2007117E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7902975E-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">0.6054147E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6061320E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7172868E-04</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1401838E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2477815E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2055614E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8158077E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8682041E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5657558E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2519728E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.551756</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.469155</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">6.585990</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1620500E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1856498E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1821946E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2664027E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2369100E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6480672E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1620168E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1688725E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5121632E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6918662E-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">0.2463096E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3306024E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8429280E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6525051E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9219300E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7316365E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2010090E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2805752E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7077599E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3639820E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.497794</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.479209</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">7.522397</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3516746E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9206021E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6532306E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6420159E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9280910E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1486947E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3717367E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2628684E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1749388E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2323522E+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">0.3562098E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3406828E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1552697E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8509547E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1613103E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9806842E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1927863E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1841502E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5275264E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5086899E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.973515</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.110084</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">8.551807</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8109201E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1453897E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9883116E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8643675E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6244412E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3674714E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9186786E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4014481E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2848960E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4626016E-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">0.1048665E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1178652E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1299869E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2592323E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4194710E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3518514E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1260231E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1513632E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6179982E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2791959E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">6.471715</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">5.716383</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">7.521479</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1181275E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1110411E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3383866E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2456366E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1028673E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4671515E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1167879E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8320686E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4195083E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4358466E-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">0.1595144E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2022409E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4272650E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4280749E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6435674E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4901672E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1552678E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2037927E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6651594E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3156915E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">6.940088</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">3.359833</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">7.822453</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3322285E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1703514E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1547653E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4847624E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5212851E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1732063E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4330159E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6208716E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6340316E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3666606E-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">0.1688990E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7708138E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6019148E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1699421E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2104846E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1754643E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5967427E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1441326E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8073848E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2940368E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">7.087163</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">4.675559</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">8.189345</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1506797E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1120292E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4518962E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1011768E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1648329E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6325635E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1581409E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1527763E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4648008E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1029800E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2279339E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2977270E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6979304E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5921858E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8487037E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7037231E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2025477E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2796058E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6977532E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3474358E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.732301</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">7.424408</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">8.819112</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1252043E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2754437E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1803287E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1434179E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1509374E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5375118E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1343779E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1013793E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4017206E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7977883E-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">0.1795559E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2247339E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4517799E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4626056E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6875684E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5698311E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1735025E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2300875E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6728138E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3284282E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.443949</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">5.424787</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">10.402070</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1618374E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6460521E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3541502E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4259016E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3325188E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6475296E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1618824E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1684456E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5114679E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6951635E-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">0.2459177E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3299530E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8403528E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6513637E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9205535E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7307836E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2008694E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2803087E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7075784E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3638103E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.437378</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">5.911611</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">9.600969</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3514712E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3940235E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1752509E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8641691E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3421604E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1486903E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3717257E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2621886E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1747754E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2310492E+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">0.3560979E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3404702E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1562775E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8502984E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1612031E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9801772E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1922131E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1835775E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5274701E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5099431E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">6.423268</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">5.240658</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">9.263268</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1183738E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1079476E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4830152E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2238315E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9390761E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4680273E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1170068E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8359906E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4201790E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4323553E-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">0.1599442E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2028817E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4293742E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4292652E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6450926E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4913539E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1555561E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2042696E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6654318E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3158692E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.675862</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.463019</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">8.526524</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2565167E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1082305E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4977445E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4549060E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8465788E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1005713E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2514282E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4465378E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7095756E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5504415E-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">0.4649644E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6785005E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2135361E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1203758E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1558833E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1266290E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2709563E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4014926E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7722175E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4673411E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.937970</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">10.268581</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">9.666871</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3296504E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4372366E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9726395E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1542392E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3973988E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1791095E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4477737E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6315447E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6052256E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6560927E-03</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">0.1531577E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7540891E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6009314E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1681860E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2085729E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1810508E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6142480E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1479941E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8063658E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2947519E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.809681</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">7.229755</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">5.695786</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2482570E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1151386E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1067188E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9468664E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1142513E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1037077E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2592693E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4373993E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6515854E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2486608E-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">0.4544063E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6495434E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1951370E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1152357E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1501176E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1292315E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2770968E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4073952E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7676361E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4663767E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.949266</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">7.564374</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">8.921384</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1354528E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4189746E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1080083E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1359213E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3961672E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5424489E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1356122E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1119099E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4538381E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5512157E-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">0.1929848E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2503574E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5737258E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5137703E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7518891E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5849414E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1709856E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2301382E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6833060E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3420998E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.862088</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.445928</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">7.743481</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1581649E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8991863E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1963627E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2997418E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8475289E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6675739E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1668935E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1654562E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4774895E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3747695E-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">0.2440788E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3212641E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7718530E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6317303E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8968214E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7460981E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2024111E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2801569E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7044103E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3686054E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.792001</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.719538</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">8.656549</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2103450E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1983956E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8586980E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1786084E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9286382E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8369572E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2092393E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9998049E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1319664E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1382114E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1855138E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1617883E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2372549E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4288393E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8912083E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5158895E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1753808E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1471831E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4811886E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2941540E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">7.428617</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">5.981334</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">8.558597</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2610404E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7225892E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6632387E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1896464E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2151368E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1020297E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2550742E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4673217E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7201111E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5379417E-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">0.4761858E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6972974E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2211116E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1232146E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1590569E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1292596E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2775447E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4135510E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7746571E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4657253E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.819205</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.033547</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">9.253127</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1579035E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1057522E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5495907E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7961191E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4271979E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6667075E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1666769E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1649218E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4767939E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3700791E-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">0.2435688E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3204607E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7689190E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6303387E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8951355E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7448448E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2022394E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2798417E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7041825E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3682985E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.014343</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">6.694725</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">6.742984</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1237789E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1326771E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1165174E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5781817E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2615320E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5240955E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1310239E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9743238E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4042162E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5482610E-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">0.1756192E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2202145E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4459533E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4555967E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6786779E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5540734E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1694432E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2241602E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6713003E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3269966E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <list cmlx:templateRef="bondPaths">
                     <array dataType="xsd:integer" dictRef="a:bondPath" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array dataType="xsd:integer" dictRef="a:cp" size="27">26 33 32 37 24 49 36 55 42 41 40 27 39 46 53 47 50 52 30 44 22 43 51 28 54 48 29</array>
                     <array dataType="xsd:integer" dictRef="x:atomInx1" size="27">1 1 2 3 3 3 3 3 4 4 5 6 8 8 8 9 10 10 10 11 12 12 13 14 15 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:atomInx2" size="27">14 18 18 5 6 7 10 13 8 21 8 14 10 11 16 15 14 15 18 18 14 15 15 17 19 20 19</array>
                     <array dataType="xsd:double" dictRef="a:distance" size="27">1.879756 1.817623 1.618296 1.778714 1.817051 1.618350 2.226576 1.871180 1.804664 0.982521 1.900655 1.880157 2.023458 1.899893 1.600485 1.607828 1.846443 2.664185 2.227999 1.779140 1.759345 1.866841 1.781901 1.771398 1.782454 0.982583 1.869846</array>
                     <array dataType="xsd:double" dictRef="a:length" size="27">1.880706 1.817757 1.618317 1.778951 1.817191 1.618369 2.226871 1.871788 1.805995 0.982691 1.901582 1.881107 2.024513 1.900821 1.600516 1.607831 1.847643 2.672890 2.228290 1.779377 1.759794 1.867091 1.782384 1.773672 1.782940 0.982751 1.870448</array>
                     <array dataType="xsd:double" dictRef="a:steps" size="27">21 21 19 21 21 19 25 21 21 17 23 21 23 23 19 19 21 29 25 21 21 21 21 21 21 17 21</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O V O O O O V O O O O O V V O O V O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.8395 -0.6613 1.8956 -0.6862 -0.8826 -0.8391 -0.6615 1.8815 -0.6415 -1.1143 -0.8825 -0.8365 -0.9095 1.9276 1.8871 -0.6081 -0.6169 1.8967 -0.9096 0.2950 0.3057</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="21">1.9653 1.9880 1.9493 1.9012 1.9640 1.9652 1.9879 2.0060 1.9936 1.9338 1.9640 1.9749 1.9633 1.9492 1.9411 1.9978 1.8974 1.9491 1.9633 0.6129 0.6003</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="21">4.8455 4.6443 6.0901 4.7551 4.8895 4.8451 4.6446 6.0708 4.6175 5.1428 4.8893 4.8311 4.9197 6.0778 6.0998 4.5794 4.6928 6.0895 4.9199 0.0922 0.0940</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="21">0.0287 0.0290 3.0650 0.0299 0.0291 0.0288 0.0290 3.0417 0.0304 0.0377 0.0292 0.0305 0.0264 3.0454 3.0720 0.0309 0.0268 3.0647 0.0264 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="21">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O V O O O O V O O O O O V V O O V O H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="21">-0.903248 -0.773872 2.041181 -0.531318 -0.915836 -0.903190 -0.774179 2.068250 -0.753564 -1.067137 -0.915642 -0.881890 -0.935502 2.069288 2.036609 -0.734987 -0.501865 2.041367 -0.935612 0.150105 0.121042</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="21">-0.746690 -0.641298 1.614886 -0.719103 -0.765960 -0.746388 -0.641751 1.621761 -0.601900 -0.724554 -0.765469 -0.700809 -0.779785 1.516485 1.632214 -0.582373 -0.644016 1.615468 -0.779586 0.440062 0.398805</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="21">-0.818257 -0.613205 1.676662 -0.675056 -0.804526 -0.818855 -0.607030 1.564368 -0.571199 -0.726830 -0.801785 -0.719927 -0.851655 1.590993 1.674502 -0.566024 -0.626452 1.683747 -0.847863 0.446588 0.411801</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-21.47294803 -30.79985089 -41.30847439</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">55.82211361</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">124.88859284 -141.67915319 -202.25511619 54.88558964 -277.82261615 -179.77418248</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-122.6223</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">151.9378</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-55.8289</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-135.3397</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-2.3035</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-164.1565</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 12:19:22  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 12:19:22  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 12:19:22  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 12:19:23  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Vanadium (TZP, 2p frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 12:19:24  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 12:19:24  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP, 1s frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 12:19:25  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-1</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.96199177</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.99700903</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.00448585</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.00805279</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.01025229</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.01295890</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.01377029</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.01426320</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.01558204</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.01586163</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.01629818</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.01654697</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.01675338</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.01694628</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.01720655</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.01747163</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.01784831</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.01844312</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.01910818</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.01943757</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02007688</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02108159</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02139610</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02172471</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02102310</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02205757</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02278451</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02262627</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02313881</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02354150</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02388237</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02410113</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02430467</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02447353</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02480387</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02514366</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02558467</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02611306</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02655914</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02711871</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02801630</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.02849980</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.03047062</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.03143702</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.03198929</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.03236515</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.03260900</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.03259109</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.03258091</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.03258104</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.03261413</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.03263004</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.03263553</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.03262648</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.03262921</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.03262925</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.03264616</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.03263065</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.03264040</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
