<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:a="http://www.iochem-bd.org/dictionary/adf/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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">2016</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2016-03-08</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / platform_mpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Jul11-2018 17:57:37  Nodes: 1  Procs: 12</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">Becke88 Perdew86</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="U" id="a1" x3="0.0000" y3="0.0000" z3="0.0000"/>
                  <atom elementType="O" id="a2" x3="0.0000" y3="0.0000" z3="1.8372"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.0000"
                        y3="0.0000"
                        z3="-1.8372"/>
                  <atom elementType="O" id="a4" x3="2.2160" y3="1.0818" z3="0.0000"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.2160"
                        y3="-1.0818"
                        z3="0.0000"/>
                  <atom elementType="N" id="a6" x3="2.8979" y3="0.0000" z3="0.0000"/>
                  <atom elementType="O" id="a7" x3="4.1235" y3="0.0000" z3="0.0000"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.1712"
                        y3="-2.4600"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.4489"
                        y3="-2.5097"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.0449"
                        y3="-1.3782"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-2.0617"
                        y3="-3.5710"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-2.0449"
                        y3="1.3782"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-1.4489"
                        y3="2.5097"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-0.1712"
                        y3="2.4600"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-2.0617"
                        y3="3.5710"
                        z3="0.0000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
               </bondArray>
               <formula concise="N3O11U"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.0424099999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3NO3.2O.U/c3*2-1(3)4;;;/q3*-2;;;+6">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,5,7;9,8,10,11;13,12,14,15;2;3;1/E:3*(2,3,4);;;/CRV:3*2-1,3-1,4.1;;;/rA:15UO1O1OONO1ONOO1ONOO1/rB:s1;s1;s1;s1;s4s5;s6;s1;s8;s1s9;s9;s1;s12;s1s13;s13;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="150" startLine="148">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="154" startLine="152">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="163" startLine="156">
                     <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">3.18000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rminsolv" units="nonsi:angstrom">0.50000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ofac">0.80000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">12.40000</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="U" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.U</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2016</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jul11-2018 17:57:27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2016</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jul11-2018 17:57:35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="N" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.N</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2016</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jul11-2018 17:57:34</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">Nitrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">1</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.97938322</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03625571</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">0.01600931</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">0.03625571</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01600931</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02082820</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">0.00743755</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="U"
                                 id="a1"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.0000"
                                 y3="0.0000"
                                 z3="1.816402"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="-1.816402"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.212047"
                                 y3="1.093491"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.212047"
                                 y3="-1.093491"
                                 z3="0.0000"/>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.90635"
                                 y3="-0.0000"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.136214"
                                 y3="-0.0000"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.159032"
                                 y3="-2.462434"
                                 z3="0.0000"/>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.453175"
                                 y3="-2.516973"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.053015"
                                 y3="-1.368943"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.068107"
                                 y3="-3.582066"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.053015"
                                 y3="1.368943"
                                 z3="0.0000"/>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.453175"
                                 y3="2.516973"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.159032"
                                 y3="2.462434"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-2.068107"
                                 y3="3.582066"
                                 z3="-0.0000"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="N3O11U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.0424099999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/3NO3.2O.U/c3*2-1(3)4;;;/q3*-2;;;+6">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,5,7;9,8,10,11;13,12,14,15;2;3;1/E:3*(2,3,4);;;/CRV:3*2-1,3-1,4.1;;;/rA:15UO1O1OONO1ONOO1ONOO1/rB:s1;s1;s1;s1;s4s5;s6;s1;s8;s1s9;s9;s1;s12;s1s13;s13;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.98189070</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01917156</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">0.00613981</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">0.01917156</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00613981</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00777576</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">0.00268173</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="U"
                                 id="a1"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="1.808626"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.0000"
                                 y3="0.0000"
                                 z3="-1.808626"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.215479"
                                 y3="1.092837"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.215479"
                                 y3="-1.092837"
                                 z3="-0.0000"/>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.91292"
                                 y3="-0.0000"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.136152"
                                 y3="-0.0000"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.161315"
                                 y3="-2.465079"
                                 z3="0.0000"/>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.45646"
                                 y3="-2.522662"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.054164"
                                 y3="-1.372242"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.068076"
                                 y3="-3.582012"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.054164"
                                 y3="1.372242"
                                 z3="0.0000"/>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.45646"
                                 y3="2.522662"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.161315"
                                 y3="2.465079"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-2.068076"
                                 y3="3.582012"
                                 z3="0.0000"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="N3O11U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.0424099999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/3NO3.2O.U/c3*2-1(3)4;;;/q3*-2;;;+6">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,5,7;9,8,10,11;13,12,14,15;2;3;1/E:3*(2,3,4);;;/CRV:3*2-1,3-1,4.1;;;/rA:15UO1O1OONO1ONOO1ONOO1/rB:s1;s1;s1;s1;s4s5;s6;s1;s8;s1s9;s9;s1;s12;s1s13;s13;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.98220822</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00354641</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">0.00154309</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">0.00354641</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00154309</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00739693</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">0.00325138</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="U" id="a1" x3="0.0000" y3="0.0000" z3="0.0000"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="1.807134"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.0000"
                                 y3="0.0000"
                                 z3="-1.807134"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.220507"
                                 y3="1.09143"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.220507"
                                 y3="-1.09143"
                                 z3="-0.0000"/>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.920316"
                                 y3="-0.0000"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.143069"
                                 y3="-0.0000"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.165047"
                                 y3="-2.46873"
                                 z3="0.0000"/>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.460158"
                                 y3="-2.529068"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.055459"
                                 y3="-1.3773"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.071534"
                                 y3="-3.588003"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.055459"
                                 y3="1.3773"
                                 z3="0.0000"/>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.460158"
                                 y3="2.529068"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.165047"
                                 y3="2.46873"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-2.071534"
                                 y3="3.588003"
                                 z3="0.0000"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="N3O11U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.0424099999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/3NO3.2O.U/c3*2-1(3)4;;;/q3*-2;;;+6">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,5,7;9,8,10,11;13,12,14,15;2;3;1/E:3*(2,3,4);;;/CRV:3*2-1,3-1,4.1;;;/rA:15UO1O1OONO1ONOO1ONOO1/rB:s1;s1;s1;s1;s4s5;s6;s1;s8;s1s9;s9;s1;s12;s1s13;s13;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.98236585</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00372118</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">0.00158860</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">0.00372118</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00158860</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01517041</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">0.00716329</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="U"
                                 id="a1"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="1.807822"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.0000"
                                 y3="-0.0000"
                                 z3="-1.807822"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.233015"
                                 y3="1.090001"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.233015"
                                 y3="-1.090001"
                                 z3="-0.0000"/>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.935225"
                                 y3="-0.0000"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.158239"
                                 y3="-0.0000"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.172538"
                                 y3="-2.478848"
                                 z3="0.0000"/>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.467613"
                                 y3="-2.54198"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.060476"
                                 y3="-1.388847"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.07912"
                                 y3="-3.601141"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.060476"
                                 y3="1.388847"
                                 z3="0.0000"/>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.467613"
                                 y3="2.54198"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.172538"
                                 y3="2.478848"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-2.07912"
                                 y3="3.601141"
                                 z3="-0.0000"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="N3O11U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.0424099999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/3NO3.2O.U/c3*2-1(3)4;;;/q3*-2;;;+6">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,5,7;9,8,10,11;13,12,14,15;2;3;1/E:3*(2,3,4);;;/CRV:3*2-1,3-1,4.1;;;/rA:15UO1O1OONO1ONOO1ONOO1/rB:s1;s1;s1;s1;s4s5;s6;s1;s8;s1s9;s9;s1;s12;s1s13;s13;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.98256590</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00381400</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">0.00160791</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">0.00381400</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00160791</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00641532</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">0.00296711</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="U"
                                 id="a1"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.0000"
                                 y3="-0.0000"
                                 z3="1.808209"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="-1.808209"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.23943"
                                 y3="1.09134"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.23943"
                                 y3="-1.09134"
                                 z3="-0.0000"/>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.939624"
                                 y3="-0.0000"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.163407"
                                 y3="-0.0000"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.174587"
                                 y3="-2.485073"
                                 z3="0.0000"/>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.469812"
                                 y3="-2.545789"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.064843"
                                 y3="-1.393733"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.081704"
                                 y3="-3.605616"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.064843"
                                 y3="1.393733"
                                 z3="0.0000"/>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.469812"
                                 y3="2.545789"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.174587"
                                 y3="2.485073"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-2.081704"
                                 y3="3.605616"
                                 z3="0.0000"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="N3O11U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.0424099999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/3NO3.2O.U/c3*2-1(3)4;;;/q3*-2;;;+6">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,5,7;9,8,10,11;13,12,14,15;2;3;1/E:3*(2,3,4);;;/CRV:3*2-1,3-1,4.1;;;/rA:15UO1O1OONO1ONOO1ONOO1/rB:s1;s1;s1;s1;s4s5;s6;s1;s8;s1s9;s9;s1;s12;s1s13;s13;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.98262260</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00166137</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">0.00055341</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">0.00166137</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00055341</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00119596</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">0.00046337</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="U" id="a1" x3="0.0000" y3="0.0000" z3="0.0000"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.0000"
                                 y3="-0.0000"
                                 z3="1.807781"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="-1.807781"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.240589"
                                 y3="1.091724"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.240589"
                                 y3="-1.091724"
                                 z3="0.0000"/>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.939632"
                                 y3="-0.0000"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.163747"
                                 y3="-0.0000"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.174834"
                                 y3="-2.486269"
                                 z3="-0.0000"/>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.469816"
                                 y3="-2.545796"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.065755"
                                 y3="-1.394545"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.081873"
                                 y3="-3.605911"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.065755"
                                 y3="1.394545"
                                 z3="-0.0000"/>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.469816"
                                 y3="2.545796"
                                 z3="-0.0000"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.174834"
                                 y3="2.486269"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-2.081873"
                                 y3="3.605911"
                                 z3="-0.0000"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="N3O11U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.0424099999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/3NO3.2O.U/c3*2-1(3)4;;;/q3*-2;;;+6">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,5,7;9,8,10,11;13,12,14,15;2;3;1/E:3*(2,3,4);;;/CRV:3*2-1,3-1,4.1;;;/rA:15UO1O1OONO1ONOO1ONOO1/rB:s1;s1;s1;s1;s4s5;s6;s1;s8;s1s9;s9;s1;s12;s1s13;s13;/rC:;;;;;;;;;;;;;;;</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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.98262701</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00015204</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">0.00004917</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">0.00015204</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00004917</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00011157</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">0.00002852</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">D(3H)</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-1</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.371415</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                     <array dataType="xsd:string" dictRef="cc:elementType" size="15">U O O O O N O O N O O O N O O</array>
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                            dictRef="cc:dipole"
                            size="39"
                            units="nonsi2:1e-40.esu2.cm2">451.503035 105.916915 105.916915 0.063294 0.073184 0.000000 0.022350 0.021045 29.628738 0.012053 0.006648 243.941493 243.941493 0.022555 0.003980 1200.352279 1200.352279 1520.318465 1520.318465 0.008140 1.353778 1.353778 560.944315 560.944315 0.000879 0.004367 0.004367 156.569091 0.005589 2816.531985 364.507784 364.507784 0.000601 0.000100 2261.190506 2261.190506 5011.656495 5011.656495 0.000339</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="39"
                            units="nonsi2:km.mole-1">5.031483 1.730960 1.730960 0.001108 0.001281 0.000000 0.000669 0.000630 1.162092 0.000602 0.000332 12.496805 12.496805 0.001189 0.000219 67.695501 67.695501 94.547823 94.547823 0.001374 0.230097 0.230097 99.457395 99.457395 0.000158 0.000840 0.000840 30.157145 0.001145 622.992550 90.989327 90.989327 0.000151 0.000030 676.589405 676.589405 1839.087097 1839.087097 0.000126</array>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <module cmlx:templateRef="energies">
                        <scalar dataType="xsd:double"
                                dictRef="cc:temp"
                                units="nonsi2:cal.mol-1.K-1">298.15</scalar>
                        <list cmlx:templateRef="entropy">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">44.241</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">29.206</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">57.570</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">131.017</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">40.047</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">41.824</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">46.038</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">51.999</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="U" id="a1" x3="0.0000" y3="0.0000" z3="0.0000"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.0000"
                        y3="-0.0000"
                        z3="1.807781"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.0000"
                        y3="0.0000"
                        z3="-1.807781"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.240589"
                        y3="1.091724"
                        z3="-0.0000"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.240589"
                        y3="-1.091724"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.939632"
                        y3="-0.0000"
                        z3="-0.0000"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.163747"
                        y3="-0.0000"
                        z3="-0.0000"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.174834"
                        y3="-2.486269"
                        z3="-0.0000"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.469816"
                        y3="-2.545796"
                        z3="-0.0000"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.065755"
                        y3="-1.394545"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-2.081873"
                        y3="-3.605911"
                        z3="-0.0000"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-2.065755"
                        y3="1.394545"
                        z3="-0.0000"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-1.469816"
                        y3="2.545796"
                        z3="-0.0000"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-0.174834"
                        y3="2.486269"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-2.081873"
                        y3="3.605911"
                        z3="-0.0000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
               </bondArray>
               <formula concise="N3O11U"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.0424099999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3NO3.2O.U/c3*2-1(3)4;;;/q3*-2;;;+6">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,5,7;9,8,10,11;13,12,14,15;2;3;1/E:3*(2,3,4);;;/CRV:3*2-1,3-1,4.1;;;/rA:15UO1O1OONO1ONOO1ONOO1/rB:s1;s1;s1;s1;s4s5;s6;s1;s8;s1s9;s9;s1;s12;s1s13;s13;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies">
                     <array dataType="xsd:string" dictRef="cc:irrep" size="272">AA1 AA1 EE1 AAA2 AA1 EE1 AAA2 EE1 EEE1 AA1 AA1 EE1 AAA2 EE1 EEE1 AA1 EE1 AA2 AA1 EE1 AA1 EE1 AA1 AAA2 AA1 EE1 AA1 AA2 EEE1 EE1 AAA2 AA1 EE1 AAA2 EE1 EEE1 AA1 AA1 EE1 AA1 AAA2 EE1 AA1 EE1 AA2 EE1 AA1 AAA2 AA1 EE1 EE1 EEE1 AAA2 AA2 AA1 EE1 AA1 EEE1 EE1 AA1 EE1 AAA2 AA2 EE1 EEE1 AAA1 EEE1 AAA2 AA2 EE1 AA1 EEE1 AA2 AAA2 EEE1 EE1 AA1 AAA2 EE1 AA1 EE1 EEE1 EE1 AA1 EEE1 AAA2 AA1 EE1 AA1 EE1 AA2 EE1 AA1 AA2 EE1 EEE1 AA1 AAA2 AAA2 AA1 EE1 EEE1 EE1 EEE1 AA1 EE1 AA1 EE1 AA1 AAA1 AA2 EEE1 EE1 AAA2 EE1 EEE1 EE1 AAA2 AA1 AA2 EEE1 EE1 AA1 EEE1 AAA2 AA2 EE1 AAA1 AA1 EE1 EEE1 AAA2 EE1 AA2 EE1 AA1 EEE1 EE1 AAA2 AA1 EEE1 AAA1 AAA1 EE1 EEE1 EE1 EEE1 AA2 AA1 EE1 AA1 AA1 EE1 EEE1 EE1 AAA2 AA2 AAA2 EEE1 AA1 EE1 AA2 EE1 EE1 EEE1 AAA2 EE1 AAA2 AA1 EE1 AA2 AA1 EE1 AA1 EE1 EEE1 AAA1 EEE1 AA1 AA2 AAA2 AA1 EEE1 EE1 EE1 AA1 AA2 AA1 EE1 EE1 AA2 AA1 EE1 AAA2 EEE1 EE1 AAA2 EEE1 AA1 EE1 AA2 AAA1 EEE1 EE1 EEE1 AAA2 EE1 AA1 AAA2 AA2 EEE1 EE1 EEE1 AA1 EE1 EE1 AA2 AA1 EE1 AAA2 AA1 EE1 AAA2 EE1 AA2 AA1 EE1 AA1 EE1 AA1 EE1 AAA2 AA1 AA2 EE1 AA1 EE1 AA1 EEE1 AA1 AA2 EE1 AAA2 EEE1 EE1 AA1 EE1 AAA2 AA1 EE1 AA1 AAA2 EE1 AA1 AA2 EE1 AA1 EE1 AA1 EE1 AAA2 EEE1 EE1 AA1 AA1 EE1 AAA2 AA1 EE1 AAA2 AA1 AA1</array>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="272">1 2 1 1 3 2 2 3 1 4 5 4 3 5 2 6 6 1 7 7 8 8 9 4 10 9 11 2 3 10 5 12 11 6 12 4 13 14 13 15 7 14 16 15 3 16 17 8 18 17 18 5 9 4 19 19 20 6 20 21 21 10 5 22 7 1 8 11 6 23 22 9 7 12 10 24 23 13 25 24 26 11 27 25 12 14 26 28 27 29 8 30 28 9 31 13 29 15 16 30 32 14 33 15 31 34 32 35 33 2 10 16 36 17 37 17 38 18 34 11 18 39 35 19 19 12 40 3 36 41 20 20 42 13 43 37 21 44 21 38 22 4 5 45 23 46 24 14 39 47 40 41 48 25 49 22 15 23 26 42 50 16 51 52 27 24 53 25 43 54 17 44 55 45 56 28 6 29 46 18 26 47 30 57 58 48 19 49 59 60 20 50 61 27 31 62 28 32 51 63 21 7 33 64 34 29 65 52 30 22 35 66 36 53 67 68 23 54 69 31 55 70 32 71 24 56 72 57 73 58 74 33 59 25 75 60 76 61 37 62 26 77 34 38 78 63 79 35 64 80 65 36 81 66 27 82 67 83 68 84 37 39 85 69 70 86 38 71 87 39 72 73</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="272">2.00 2.00 4.00 2.00 2.00 4.00 2.00 4.00 4.00 2.00 2.00 4.00 2.00 4.00 4.00 2.00 4.00 2.00 2.00 4.00 2.00 4.00 2.00 2.00 2.00 4.00 2.00 2.00 4.00 4.00 2.00 2.00 4.00 2.00 4.00 4.00 2.00 2.00 4.00 2.00 2.00 4.00 2.00 4.00 2.00 4.00 2.00 2.00 2.00 4.00 4.00 4.00 2.00 2.00 2.00 4.00 2.00 4.00 4.00 2.00 4.00 2.00 2.00 4.00 4.00 2.00 4.00 2.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="272"
                            units="nonsi:electronvolt">-115540.8061 -21607.3600 -17973.1207 -17973.0519 -5461.1728 -4451.8958 -4451.4621 -3570.1387 -3569.9079 -3569.7559 -1394.3883 -1065.1034 -1064.3537 -731.0542 -730.5978 -730.2441 -512.6870 -512.6870 -512.6870 -512.6870 -512.6240 -512.6240 -511.5466 -511.5465 -388.8311 -388.8311 -375.9259 -375.9205 -375.5971 -375.2591 -375.1132 -311.9965 -210.1611 -209.3575 -101.7708 -101.3824 -101.0222 -48.8854 -32.1472 -32.1196 -29.0296 -27.2887 -27.1395 -26.2890 -26.1893 -23.6803 -23.3494 -17.7427 -16.3342 -15.8453 -14.1921 -14.0602 -14.0476 -13.7168 -13.5615 -13.4160 -10.0573 -9.4136 -9.2007 -8.9155 -8.6298 -8.5604 -8.4211 -8.3298 -8.2606 -8.0934 -8.0234 -7.4698 -7.2808 -7.2240 -4.6483 -4.5059 -3.9123 -3.0971 -2.9747 -2.6908 -0.1214 0.5056 0.7564 1.5387 1.5912 1.9215 2.4534 2.4540 2.4548 3.1303 3.1504 3.8740 5.1074 5.1401 5.5990 5.9379 7.2233 7.8608 8.1996 8.3942 8.9409 8.9794 9.4949 10.0542 10.6443 10.9045 11.0844 11.5072 11.8368 12.2101 13.6583 13.7799 13.9406 14.2477 14.3519 15.2989 15.6421 15.6555 16.1427 16.6715 16.9753 17.2598 18.1529 19.2102 19.9274 20.0086 20.8388 21.3394 21.4895 22.2831 23.4127 24.1834 24.5162 24.9526 26.1156 26.4207 26.9028 27.0502 28.4948 29.0684 29.3566 31.4150 31.4372 33.6606 33.7968 33.9533 34.1701 34.5538 35.0798 36.2016 37.7455 38.3397 39.6675 39.7443 41.8190 43.3897 43.5756 44.5540 45.2095 45.7439 46.2599 46.6002 46.6471 47.5028 47.7443 47.8727 48.0120 50.1730 50.9877 51.3913 53.2525 54.6600 54.7016 55.7462 56.8805 57.6728 58.2990 59.4523 59.5241 60.7718 61.0611 61.8188 62.8852 64.3337 65.6099 66.3743 66.4200 67.7144 69.8030 70.9907 71.7094 72.7295 74.6702 75.9313 79.0945 79.3933 79.9999 85.7058 91.1208 96.3445 96.9642 97.5211 109.0223 110.1478 114.9455 118.0835 118.8006 119.5806 119.9777 120.3898 124.1318 124.2793 126.4471 126.8188 128.1576 129.3516 131.9380 136.0188 138.7655 141.0693 142.2104 142.3475 151.9855 155.8348 156.1043 156.8931 160.3740 185.1614 189.5959 197.4287 197.4611 244.6870 245.4500 246.0273 423.8765 424.6828 426.8392 437.1013 439.5218 442.3220 443.8352 458.8129 577.9654 586.2756 588.7923 590.4319 602.5500 657.4698 659.5253 679.9886 895.6067 903.2091 1297.7604 1910.4570 1914.6201 3474.0765 3475.3076 3484.9842 3517.9499 3522.5602 3530.3816 3536.6483 3582.2337 4798.4209 4811.0539 5355.6533 5359.5291 5393.1185 29390.9702 41836.3086 41860.2535 151583.1137 299347.9119 299371.7813 453331.4768 1287064.8233</array>
                  </list>
               </module>
               <module cmlx:templateRef="fit.test" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00014854512357</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00025884664845</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00023668390085</scalar>
               </module>
               <module cmlx:templateRef="mulliken" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">U O O O O N O O N O O O N O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">1.8446 -0.5735 -0.5735 -0.5098 -0.5098 0.8686 -0.4149 -0.5098 0.8686 -0.5098 -0.4149 -0.5098 0.8686 -0.5098 -0.4149</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="15">12.0931 3.9174 3.9174 3.8833 3.8833 3.0513 3.8663 3.8833 3.0513 3.8833 3.8663 3.8833 3.0513 3.8833 3.8663</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="15">29.8813 4.6139 4.6139 4.5638 4.5638 2.8028 4.4832 4.5638 2.8028 4.5638 4.4832 4.5638 2.8028 4.5638 4.4832</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="15">31.4780 0.0423 0.0423 0.0628 0.0628 0.2773 0.0654 0.0628 0.2773 0.0628 0.0654 0.0628 0.2773 0.0628 0.0654</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="15">16.7029 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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="15">U O O O O N O O N O O O N O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="15">3.329747 -0.966985 -0.966985 -0.454605 -0.454605 0.380109 -0.269599 -0.454496 0.380093 -0.454531 -0.269605 -0.454531 0.380093 -0.454496 -0.269605</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="15">2.528026 -0.740490 -0.740490 -0.472225 -0.472225 0.571224 -0.309175 -0.472181 0.571238 -0.472184 -0.309195 -0.472184 0.571238 -0.472181 -0.309195</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="15">2.661057 -0.705196 -0.705196 -0.469518 -0.469518 0.489658 -0.293923 -0.495480 0.535676 -0.489973 -0.303905 -0.489973 0.535676 -0.495480 -0.303905</array>
                  </list>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.82214627 -0.00000000 0.00000000 -9.82214627 0.00000000 19.64429255</array>
               </module>
               <module cmlx:templateRef="sfo.population" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="molecular.orbitals">
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-26.191</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">3</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">AA2</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">71.85 20.14 2.77 -2.65 2.23 2.03 1.12</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">2 1 1 2 1 3 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">S P:y P:x P:y P:y F:y D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-24.111 -7.219 -9.164 7.799 -9.164 8.056 33.688</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">2.00 1.00 1.33 0.00 1.33 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">4 13 4 13 4 1 13</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">O N O N O U N</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.685</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">16</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">EE1:1</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">86.18 2.16 1.94 1.51 1.21 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">5 2 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">P:x S P:x P:x S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-23.384 -24.111 -9.164 -9.164 -24.111 -7.219</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">2.00 2.00 1.33 1.33 2.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">1 6 4 2 7 13</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">U O O O O N</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.685</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">16</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">EE1:2</scalar>
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                        <array dataType="xsd:string" dictRef="cc:sfo2" size="5">P:x P:y D:xy P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="5"
                               units="nonsi:electronvolt">-9.164 -9.164 -2.478 -9.164 -9.164</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="5">1.33 1.33 0.20 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="5">4 6 1 7 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="5">O O U O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-4.650</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">22</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">AA1</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">97.57 0.64</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">2 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">F:x F:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-3.453 8.056</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">0.43 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">U U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-4.507</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">9</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">EEE1:1</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">96.28 1.52</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">F:xyz P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-3.453 -9.164</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">0.43 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 4</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">U O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-4.507</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">9</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">EEE1:2</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">96.28 1.52</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">F:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-3.453 -9.164</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">0.43 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">1 7</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">U O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-3.913</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">7</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">AA2</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="5">81.44 9.01 3.59 3.41 1.82</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="5">2 1 1 3 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="5">F:y P:x P:y F:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="5"
                               units="nonsi:electronvolt">-3.453 -9.164 -9.164 8.056 -9.164</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="5">0.43 1.33 1.33 0.00 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="5">1 4 4 1 6</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="5">U O O U O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-3.097</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">12</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">AAA2</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">38.54 32.92 27.18 -1.82 1.08 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">1 1 1 2 6 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-7.219 -9.164 -9.164 7.799 -0.797 -9.164</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">1.00 1.33 1.33 0.00 0.00 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">13 4 6 13 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">N O O N U O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.975</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">10</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">EEE1:1</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">38.94 34.66 25.95 -1.83 1.34 -1.10 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">1 1 1 2 4 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">P:z P:z P:z P:z D:yz P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-7.219 -9.164 -9.164 7.799 -2.478 9.658 -9.164</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">1.00 1.33 1.33 0.00 0.20 0.00 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">14 7 9 14 1 7 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">N O O N U O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.975</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">10</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">EEE1:2</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">38.94 34.66 25.95 -1.83 1.34 -1.10 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">1 1 1 2 4 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">P:z P:z P:z P:z D:xz P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-7.219 -9.164 -9.164 7.799 -2.478 9.658 -9.164</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">1.00 1.33 1.33 0.00 0.20 0.00 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">13 4 6 13 1 4 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">N O O N U O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.692</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">24</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">EE1:1</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="3">69.95 22.63 5.15</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="3">2 1 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="3">F:z2x P:x F:z2x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="3"
                               units="nonsi:electronvolt">-3.453 -9.164 8.056</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="3">0.43 1.33 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="3">1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="3">U O U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.692</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">24</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">EE1:2</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="3">69.95 22.63 5.15</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="3">2 1 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="3">F:z2y P:y F:z2y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="3"
                               units="nonsi:electronvolt">-3.453 -9.164 8.056</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="3">0.43 1.33 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="3">1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="3">U O U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.121</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">23</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">AA1</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="11">46.16 40.16 7.99 -3.02 2.95 2.37 -1.33 1.30 1.19 -1.15 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="11">8 7 2 3 1 2 3 1 1 3 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="11">S S S S P:y S S D:z2 P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">0.590 -4.360 -18.728 21.444 -9.164 -24.111 21.444 33.688 -9.164 21.444 13.990</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">0.00 2.00 2.00 0.00 1.33 2.00 0.00 0.00 1.33 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">1 1 13 4 4 4 6 13 6 2 13</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">U U N O O O O N O O N</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.506</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">13</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">AAA2</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">46.01 43.24 8.57 3.36 -1.80 -1.60</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">1 2 5 2 3 7</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">P:z F:z3 P:z S S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-9.164 -3.453 -23.384 -24.111 21.444 15.964</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">1.33 0.43 2.00 2.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">2 1 1 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">O U U O O U</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.756</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">EE1:1</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">68.45 7.21 5.89 4.56 3.46 3.34 2.81 2.74 -2.48 -2.30 1.98 1.78 -1.77 1.42 1.21 -1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">4 1 2 6 2 1 1 1 3 3 1 6 2 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">D:x2-y2 P:x S P:x S P:x P:y P:y S S P:x D:x2-y2 P:x D:xy P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-2.478 -9.164 -18.728 -0.797 -24.111 -7.219 -9.164 -9.164 21.444 13.990 -9.164 11.565 9.658 28.892 -9.164 9.658</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.20 1.33 2.00 0.00 2.00 1.00 1.33 1.33 0.00 0.00 1.33 0.00 0.00 0.00 1.33 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">1 4 13 1 7 14 7 4 7 13 9 1 7 4 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">U O N U O N O O O N O U O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.756</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">EE1:2</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">68.45 7.21 5.89 4.56 3.46 3.34 2.81 2.74 -2.48 -2.30 1.98 1.78 -1.77 1.42 1.21 -1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">4 1 2 6 2 1 1 1 3 3 1 6 2 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">D:xy P:x S P:y S P:y P:x P:x S S P:y D:xy P:x D:x2-y2 P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-2.478 -9.164 -18.728 -0.797 -24.111 -7.219 -9.164 -9.164 21.444 13.990 -9.164 11.565 9.658 28.892 -9.164 9.658</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.20 1.33 2.00 0.00 2.00 1.00 1.33 1.33 0.00 0.00 1.33 0.00 0.00 0.00 1.33 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">1 7 14 1 4 13 4 7 4 14 6 1 4 7 9 4</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">U O N U O N O O O N O U O O O O</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-111.5604</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">130.3877</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-25.3433</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-100.2390</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.6178</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-108.3728</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
