<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:a="http://www.iochem-bd.org/dictionary/adf/"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="adf.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">ADF</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">2019</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2019-11-09</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Sep08-2020 04:57:16</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Vanadium (TZP, 2p frozen)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="V"
                        id="a1"
                        x3="-1.5939"
                        y3="-0.0036"
                        z3="1.0242"/>
                  <atom elementType="V"
                        id="a2"
                        x3="-0.0209"
                        y3="2.0688"
                        z3="-0.8362"/>
                  <atom elementType="V"
                        id="a3"
                        x3="-0.0124"
                        y3="-2.0870"
                        z3="-0.8282"/>
                  <atom elementType="V"
                        id="a4"
                        x3="2.3144"
                        y3="-0.0044"
                        z3="-0.0162"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.7959"
                        y3="1.5865"
                        z3="-0.1274"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.7911"
                        y3="-1.5958"
                        z3="-0.1321"/>
                  <atom elementType="O" id="a7" x3="1.3674" y3="1.6482" z3="0.5027"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.3706"
                        y3="-1.6561"
                        z3="0.5082"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.0504"
                        y3="-0.0024"
                        z3="2.1012"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.3084"
                        y3="1.2777"
                        z3="-2.5937"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.3163"
                        y3="-1.3108"
                        z3="-2.6039"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.7244"
                        y3="-0.0036"
                        z3="-1.9360"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-2.9252"
                        y3="-0.0055"
                        z3="2.1692"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-0.0174"
                        y3="3.8119"
                        z3="-1.0523"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-0.0176"
                        y3="-3.8279"
                        z3="-1.0376"/>
                  <atom elementType="O"
                        id="a16"
                        x3="3.8312"
                        y3="0.0004"
                        z3="0.8739"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
               </bondArray>
               <formula concise="O12V4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">395.75879999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.5939,-.0036,1.0242;-.0209,2.0688,-.8362;-.0124,-2.087,-.8282;2.3144,-.0044,-.0162;-1.7959,1.5865,-.1274;-1.7911,-1.5958,-.1321;1.3674,1.6482,.5027;1.3706,-1.6561,.5082;.0504,-.0024,2.1012;.3084,1.2777,-2.5937;.3163,-1.3108,-2.6039;2.7244,-.0036,-1.936;-2.9252,-.0055,2.1692;-.0174,3.8119,-1.0523;-.0176,-3.8279,-1.0376;3.8312,.0004,.8739;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="1773" startLine="1771">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="1777" startLine="1775">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="1786" startLine="1779">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="V" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.V</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Sep08-2020 04:57:14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Vanadium</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">2p</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Sep08-2020 04:57:15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">1</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.00290152</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.21804493</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">0.09124637</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">0.21804493</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09124637</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17538981</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">0.06365590</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="V"
                                 id="a1"
                                 x3="-1.582845"
                                 y3="-0.00369"
                                 z3="0.998094"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-0.011212"
                                 y3="2.106404"
                                 z3="-0.830209"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.003086"
                                 y3="-2.123676"
                                 z3="-0.822886"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.322653"
                                 y3="-0.004264"
                                 z3="-0.064705"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.723592"
                                 y3="1.566739"
                                 z3="-0.112211"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.718412"
                                 y3="-1.575805"
                                 z3="-0.116583"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.379947"
                                 y3="1.620985"
                                 z3="0.405474"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.383022"
                                 y3="-1.629457"
                                 z3="0.410349"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.088071"
                                 y3="-0.002409"
                                 z3="2.054294"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.250849"
                                 y3="1.45307"
                                 z3="-2.501628"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.258589"
                                 y3="-1.485526"
                                 z3="-2.510666"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.801715"
                                 y3="-0.003688"
                                 z3="-1.82882"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-2.864561"
                                 y3="-0.005931"
                                 z3="2.082469"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.030393"
                                 y3="3.782312"
                                 z3="-0.984016"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.029389"
                                 y3="-3.798229"
                                 z3="-0.969318"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.763456"
                                 y3="-0.000305"
                                 z3="0.806192"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.5828,-.0037,.9981;-.0112,2.1064,-.8302;-.0031,-2.1237,-.8229;2.3227,-.0043,-.0647;-1.7236,1.5667,-.1122;-1.7184,-1.5758,-.1166;1.3799,1.621,.4055;1.383,-1.6295,.4103;-.0881,-.0024,2.0543;.2508,1.4531,-2.5016;.2586,-1.4855,-2.5107;2.8017,-.0037,-1.8288;-2.8646,-.0059,2.0825;-.0304,3.7823,-.984;-.0294,-3.7982,-.9693;3.7635,-.0003,.8062;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.18359223</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16642317</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">0.06527336</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">0.16642317</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06527336</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.28927001</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">0.11099946</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="V"
                                 id="a1"
                                 x3="-1.553604"
                                 y3="-0.004423"
                                 z3="0.971797"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.014047"
                                 y3="2.121411"
                                 z3="-0.839983"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.020778"
                                 y3="-2.137379"
                                 z3="-0.833958"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.358862"
                                 y3="-0.004403"
                                 z3="-0.172999"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.565185"
                                 y3="1.497258"
                                 z3="-0.082752"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.55971"
                                 y3="-1.505739"
                                 z3="-0.086595"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.39334"
                                 y3="1.544047"
                                 z3="0.203417"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.39603"
                                 y3="-1.554309"
                                 z3="0.208141"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.349598"
                                 y3="-0.003794"
                                 z3="1.868876"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.172913"
                                 y3="1.590507"
                                 z3="-2.224517"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.183481"
                                 y3="-1.614961"
                                 z3="-2.221396"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.801529"
                                 y3="-0.005039"
                                 z3="-1.61047"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-2.813937"
                                 y3="-0.007421"
                                 z3="1.942192"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.042034"
                                 y3="3.714514"
                                 z3="-0.90721"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.039183"
                                 y3="-3.731623"
                                 z3="-0.892291"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.690941"
                                 y3="-0.002115"
                                 z3="0.693578"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.5536,-.0044,.9718;.014,2.1214,-.84;.0208,-2.1374,-.834;2.3589,-.0044,-.173;-1.5652,1.4973,-.0828;-1.5597,-1.5057,-.0866;1.3933,1.544,.2034;1.396,-1.5543,.2081;-.3496,-.0038,1.8689;.1729,1.5905,-2.2245;.1835,-1.615,-2.2214;2.8015,-.005,-1.6105;-2.8139,-.0074,1.9422;-.042,3.7145,-.9072;-.0392,-3.7316,-.8923;3.6909,-.0021,.6936;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.17967050</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.34126408</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">0.14347057</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">0.34126408</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14347057</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09639026</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">0.03570505</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="V"
                                 id="a1"
                                 x3="-1.580423"
                                 y3="-0.004501"
                                 z3="0.979306"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.010112"
                                 y3="2.127817"
                                 z3="-0.824845"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.016596"
                                 y3="-2.143725"
                                 z3="-0.818948"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.362818"
                                 y3="-0.004508"
                                 z3="-0.162218"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.56973"
                                 y3="1.500367"
                                 z3="-0.074346"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.564285"
                                 y3="-1.508638"
                                 z3="-0.07797"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.396496"
                                 y3="1.540311"
                                 z3="0.205302"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.399253"
                                 y3="-1.550687"
                                 z3="0.210177"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.303435"
                                 y3="-0.003777"
                                 z3="1.957542"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.174945"
                                 y3="1.556275"
                                 z3="-2.320822"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.186562"
                                 y3="-1.580399"
                                 z3="-2.317786"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.847772"
                                 y3="-0.005587"
                                 z3="-1.696799"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-2.899913"
                                 y3="-0.007658"
                                 z3="1.955152"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.047458"
                                 y3="3.768854"
                                 z3="-0.880774"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.04437"
                                 y3="-3.78538"
                                 z3="-0.865058"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.72373"
                                 y3="-0.002235"
                                 z3="0.747917"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.5804,-.0045,.9793;.0101,2.1278,-.8248;.0166,-2.1437,-.8189;2.3628,-.0045,-.1622;-1.5697,1.5004,-.0743;-1.5643,-1.5086,-.078;1.3965,1.5403,.2053;1.3993,-1.5507,.2102;-.3034,-.0038,1.9575;.1749,1.5563,-2.3208;.1866,-1.5804,-2.3178;2.8478,-.0056,-1.6968;-2.8999,-.0077,1.9552;-.0475,3.7689,-.8808;-.0444,-3.7854,-.8651;3.7237,-.0022,.7479;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.28853345</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06425283</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">0.03037813</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">0.06425283</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03037813</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11881791</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">0.04262037</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="V"
                                 id="a1"
                                 x3="-1.603594"
                                 y3="-0.004778"
                                 z3="0.987333"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.017737"
                                 y3="2.138921"
                                 z3="-0.803812"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.023811"
                                 y3="-2.15439"
                                 z3="-0.798536"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.395224"
                                 y3="-0.004442"
                                 z3="-0.21555"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.551559"
                                 y3="1.502157"
                                 z3="-0.05659"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.546347"
                                 y3="-1.51017"
                                 z3="-0.059924"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.437858"
                                 y3="1.533242"
                                 z3="0.160915"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.441088"
                                 y3="-1.543518"
                                 z3="0.165473"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.352571"
                                 y3="-0.003745"
                                 z3="2.046147"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.135228"
                                 y3="1.6223"
                                 z3="-2.351104"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.145958"
                                 y3="-1.647703"
                                 z3="-2.348526"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.899888"
                                 y3="-0.005702"
                                 z3="-1.774279"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.018731"
                                 y3="-0.008023"
                                 z3="1.872752"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.028963"
                                 y3="3.807355"
                                 z3="-0.795528"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.025369"
                                 y3="-3.822961"
                                 z3="-0.779311"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.739012"
                                 y3="-0.002013"
                                 z3="0.766368"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.6036,-.0048,.9873;.0177,2.1389,-.8038;.0238,-2.1544,-.7985;2.3952,-.0044,-.2155;-1.5516,1.5022,-.0566;-1.5463,-1.5102,-.0599;1.4379,1.5332,.1609;1.4411,-1.5435,.1655;-.3526,-.0037,2.0461;.1352,1.6223,-2.3511;.146,-1.6477,-2.3485;2.8999,-.0057,-1.7743;-3.0187,-.008,1.8728;-.029,3.8074,-.7955;-.0254,-3.823,-.7793;3.739,-.002,.7664;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.30313970</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02551858</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">0.01027985</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">0.02551858</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01027985</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10571046</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">0.04512719</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="V"
                                 id="a1"
                                 x3="-1.631208"
                                 y3="-0.005174"
                                 z3="1.002387"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.023878"
                                 y3="2.144426"
                                 z3="-0.78617"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.029442"
                                 y3="-2.159572"
                                 z3="-0.781476"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.43257"
                                 y3="-0.004252"
                                 z3="-0.269352"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.52903"
                                 y3="1.49751"
                                 z3="-0.035074"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.524136"
                                 y3="-1.505672"
                                 z3="-0.037705"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.477788"
                                 y3="1.520307"
                                 z3="0.107841"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.481615"
                                 y3="-1.530322"
                                 z3="0.111633"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.42762"
                                 y3="-0.003875"
                                 z3="2.14185"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.086864"
                                 y3="1.682946"
                                 z3="-2.376089"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.094269"
                                 y3="-1.709567"
                                 z3="-2.374437"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.967707"
                                 y3="-0.005475"
                                 z3="-1.836342"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.12367"
                                 y3="-0.008497"
                                 z3="1.767042"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.001942"
                                 y3="3.819298"
                                 z3="-0.697745"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.002332"
                                 y3="-3.833903"
                                 z3="-0.680666"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.749812"
                                 y3="-0.001647"
                                 z3="0.760133"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.6312,-.0052,1.0024;.0239,2.1444,-.7862;.0294,-2.1596,-.7815;2.4326,-.0043,-.2694;-1.529,1.4975,-.0351;-1.5241,-1.5057,-.0377;1.4778,1.5203,.1078;1.4816,-1.5303,.1116;-.4276,-.0039,2.1418;.0869,1.6829,-2.3761;.0943,-1.7096,-2.3744;2.9677,-.0055,-1.8363;-3.1237,-.0085,1.767;-.0019,3.8193,-.6977;.0023,-3.8339,-.6807;3.7498,-.0016,.7601;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.30921302</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02134614</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">0.00830732</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">0.02134614</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00830732</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11541289</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">0.04978143</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="V"
                                 id="a1"
                                 x3="-1.667014"
                                 y3="-0.005525"
                                 z3="1.016161"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.031149"
                                 y3="2.152486"
                                 z3="-0.769814"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.036089"
                                 y3="-2.167389"
                                 z3="-0.765563"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.474875"
                                 y3="-0.004057"
                                 z3="-0.32422"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.502643"
                                 y3="1.491337"
                                 z3="-0.013692"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.498286"
                                 y3="-1.499495"
                                 z3="-0.016134"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.515819"
                                 y3="1.505216"
                                 z3="0.048677"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.519907"
                                 y3="-1.514987"
                                 z3="0.051436"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.538708"
                                 y3="-0.004449"
                                 z3="2.245225"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.036479"
                                 y3="1.76499"
                                 z3="-2.390627"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.042244"
                                 y3="-1.793241"
                                 z3="-2.389394"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.038462"
                                 y3="-0.005031"
                                 z3="-1.892732"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.216642"
                                 y3="-0.008715"
                                 z3="1.651629"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.029879"
                                 y3="3.818144"
                                 z3="-0.591019"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.034508"
                                 y3="-3.831434"
                                 z3="-0.573168"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.772553"
                                 y3="-0.00132"
                                 z3="0.729066"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.667,-.0055,1.0162;.0311,2.1525,-.7698;.0361,-2.1674,-.7656;2.4749,-.0041,-.3242;-1.5026,1.4913,-.0137;-1.4983,-1.4995,-.0161;1.5158,1.5052,.0487;1.5199,-1.515,.0514;-.5387,-.0044,2.2452;.0365,1.765,-2.3906;.0422,-1.7932,-2.3894;3.0385,-.005,-1.8927;-3.2166,-.0087,1.6516;.0299,3.8181,-.591;.0345,-3.8314,-.5732;3.7726,-.0013,.7291;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.31294936</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02686057</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">0.00988404</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">0.02686057</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00988404</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14728082</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">0.05377689</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="V"
                                 id="a1"
                                 x3="-1.710646"
                                 y3="-0.005769"
                                 z3="1.027921"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.040846"
                                 y3="2.169319"
                                 z3="-0.753901"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.045288"
                                 y3="-2.183913"
                                 z3="-0.749575"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.522952"
                                 y3="-0.003837"
                                 z3="-0.377379"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.471466"
                                 y3="1.484392"
                                 z3="0.008435"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.467907"
                                 y3="-1.49235"
                                 z3="0.005426"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.552601"
                                 y3="1.491207"
                                 z3="-0.014657"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.55663"
                                 y3="-1.500711"
                                 z3="-0.012814"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.685988"
                                 y3="-0.005683"
                                 z3="2.345479"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.009383"
                                 y3="1.874258"
                                 z3="-2.39377"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.002472"
                                 y3="-1.904094"
                                 z3="-2.39204"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.098355"
                                 y3="-0.004585"
                                 z3="-1.941891"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.297454"
                                 y3="-0.008592"
                                 z3="1.535806"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.059616"
                                 y3="3.814096"
                                 z3="-0.482316"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.063965"
                                 y3="-3.826021"
                                 z3="-0.463937"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.813734"
                                 y3="-0.001184"
                                 z3="0.675043"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.7106,-.0058,1.0279;.0408,2.1693,-.7539;.0453,-2.1839,-.7496;2.523,-.0038,-.3774;-1.4715,1.4844,.0084;-1.4679,-1.4924,.0054;1.5526,1.4912,-.0147;1.5566,-1.5007,-.0128;-.686,-.0057,2.3455;-.0094,1.8743,-2.3938;-.0025,-1.9041,-2.392;3.0984,-.0046,-1.9419;-3.2975,-.0086,1.5358;.0596,3.8141,-.4823;.064,-3.826,-.4639;3.8137,-.0012,.675;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.31613396</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02326910</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">0.00736705</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">0.02326910</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00736705</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11869771</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">0.04171210</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="V"
                                 id="a1"
                                 x3="-1.74499"
                                 y3="-0.00601"
                                 z3="1.031715"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.050139"
                                 y3="2.194718"
                                 z3="-0.742055"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.054404"
                                 y3="-2.209217"
                                 z3="-0.737458"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.559587"
                                 y3="-0.003678"
                                 z3="-0.416221"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.445173"
                                 y3="1.480755"
                                 z3="0.023748"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.442242"
                                 y3="-1.488768"
                                 z3="0.019769"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.577375"
                                 y3="1.485135"
                                 z3="-0.062029"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.581161"
                                 y3="-1.494377"
                                 z3="-0.06074"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.804686"
                                 y3="-0.006828"
                                 z3="2.404991"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.034116"
                                 y3="1.97873"
                                 z3="-2.387348"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.026533"
                                 y3="-2.008864"
                                 z3="-2.38485"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.125254"
                                 y3="-0.004291"
                                 z3="-1.978875"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.351073"
                                 y3="-0.008486"
                                 z3="1.455936"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.076697"
                                 y3="3.821488"
                                 z3="-0.399894"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.080895"
                                 y3="-3.832618"
                                 z3="-0.380613"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.85197"
                                 y3="-0.00116"
                                 z3="0.629754"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.745,-.006,1.0317;.0501,2.1947,-.7421;.0544,-2.2092,-.7375;2.5596,-.0037,-.4162;-1.4452,1.4808,.0237;-1.4422,-1.4888,.0198;1.5774,1.4851,-.062;1.5812,-1.4944,-.0607;-.8047,-.0068,2.405;-.0341,1.9787,-2.3873;-.0265,-2.0089,-2.3849;3.1253,-.0043,-1.9789;-3.3511,-.0085,1.4559;.0767,3.8215,-.3999;.0809,-3.8326,-.3806;3.852,-.0012,.6298;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.31814625</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01292750</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">0.00385194</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">0.01292750</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00385194</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11789202</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">0.04018877</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="V"
                                 id="a1"
                                 x3="-1.776537"
                                 y3="-0.006184"
                                 z3="1.02567"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.059403"
                                 y3="2.236027"
                                 z3="-0.7295"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.063628"
                                 y3="-2.250507"
                                 z3="-0.724352"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.587053"
                                 y3="-0.003522"
                                 z3="-0.449143"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.420038"
                                 y3="1.481561"
                                 z3="0.033896"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.417746"
                                 y3="-1.489691"
                                 z3="0.028637"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.594645"
                                 y3="1.485852"
                                 z3="-0.101455"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.598064"
                                 y3="-1.494904"
                                 z3="-0.100606"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.901402"
                                 y3="-0.007891"
                                 z3="2.434484"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.047005"
                                 y3="2.095965"
                                 z3="-2.375677"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.03857"
                                 y3="-2.126756"
                                 z3="-2.372116"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.130259"
                                 y3="-0.003256"
                                 z3="-2.012546"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.397148"
                                 y3="-0.0083"
                                 z3="1.388119"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.089961"
                                 y3="3.845399"
                                 z3="-0.316293"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.093636"
                                 y3="-3.855883"
                                 z3="-0.296197"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.890468"
                                 y3="-0.001379"
                                 z3="0.582912"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.7765,-.0062,1.0257;.0594,2.236,-.7295;.0636,-2.2505,-.7244;2.5871,-.0035,-.4491;-1.42,1.4816,.0339;-1.4177,-1.4897,.0286;1.5946,1.4859,-.1015;1.5981,-1.4949,-.1006;-.9014,-.0079,2.4345;-.047,2.096,-2.3757;-.0386,-2.1268,-2.3721;3.1303,-.0033,-2.0125;-3.3971,-.0083,1.3881;.09,3.8454,-.3163;.0936,-3.8559,-.2962;3.8905,-.0014,.5829;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.31970387</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00530098</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">0.00257679</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">0.00530098</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00257679</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07304363</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">0.02442968</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="V"
                                 id="a1"
                                 x3="-1.79025"
                                 y3="-0.006359"
                                 z3="1.0173"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.065188"
                                 y3="2.270569"
                                 z3="-0.718188"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.069758"
                                 y3="-2.285159"
                                 z3="-0.712398"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.594154"
                                 y3="-0.003414"
                                 z3="-0.466717"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.404495"
                                 y3="1.484185"
                                 z3="0.036875"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.402414"
                                 y3="-1.49251"
                                 z3="0.030931"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.600081"
                                 y3="1.489889"
                                 z3="-0.118678"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.603464"
                                 y3="-1.498647"
                                 z3="-0.117608"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.938704"
                                 y3="-0.008372"
                                 z3="2.440973"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.048519"
                                 y3="2.169009"
                                 z3="-2.36823"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.040204"
                                 y3="-2.198928"
                                 z3="-2.363609"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.116647"
                                 y3="-0.003488"
                                 z3="-2.037555"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.422572"
                                 y3="-0.008299"
                                 z3="1.341057"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.097505"
                                 y3="3.870967"
                                 z3="-0.262184"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.10133"
                                 y3="-3.881387"
                                 z3="-0.241898"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.907702"
                                 y3="-0.001524"
                                 z3="0.555759"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.7902,-.0064,1.0173;.0652,2.2706,-.7182;.0698,-2.2852,-.7124;2.5942,-.0034,-.4667;-1.4045,1.4842,.0369;-1.4024,-1.4925,.0309;1.6001,1.4899,-.1187;1.6035,-1.4986,-.1176;-.9387,-.0084,2.441;-.0485,2.169,-2.3682;-.0402,-2.1989,-2.3636;3.1166,-.0035,-2.0376;-3.4226,-.0083,1.3411;.0975,3.871,-.2622;.1013,-3.8814,-.2419;3.9077,-.0015,.5558;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32049019</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00616172</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">0.00202937</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">0.00616172</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00202937</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02777741</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">0.00961870</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="V"
                                 id="a1"
                                 x3="-1.793081"
                                 y3="-0.006445"
                                 z3="1.009203"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.068107"
                                 y3="2.287603"
                                 z3="-0.711278"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.072819"
                                 y3="-2.302226"
                                 z3="-0.705238"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.591272"
                                 y3="-0.003426"
                                 z3="-0.471605"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.39796"
                                 y3="1.485698"
                                 z3="0.034867"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.395936"
                                 y3="-1.494084"
                                 z3="0.028703"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.599184"
                                 y3="1.492434"
                                 z3="-0.120576"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.602534"
                                 y3="-1.501146"
                                 z3="-0.119303"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.946121"
                                 y3="-0.008412"
                                 z3="2.437162"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.044896"
                                 y3="2.196786"
                                 z3="-2.364005"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.036722"
                                 y3="-2.226348"
                                 z3="-2.358959"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.103147"
                                 y3="-0.003494"
                                 z3="-2.047392"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.428025"
                                 y3="-0.00831"
                                 z3="1.326457"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.099421"
                                 y3="3.885573"
                                 z3="-0.242978"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.103457"
                                 y3="-3.895974"
                                 z3="-0.222685"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.911471"
                                 y3="-0.001699"
                                 z3="0.543458"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.7931,-.0064,1.0092;.0681,2.2876,-.7113;.0728,-2.3022,-.7052;2.5913,-.0034,-.4716;-1.398,1.4857,.0349;-1.3959,-1.4941,.0287;1.5992,1.4924,-.1206;1.6025,-1.5011,-.1193;-.9461,-.0084,2.4372;-.0449,2.1968,-2.364;-.0367,-2.2263,-2.359;3.1031,-.0035,-2.0474;-3.428,-.0083,1.3265;.0994,3.8856,-.243;.1035,-3.896,-.2227;3.9115,-.0017,.5435;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32068140</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00353060</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">0.00120528</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">0.00353060</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00120528</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01151797</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">0.00508989</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="V"
                                 id="a1"
                                 x3="-1.792079"
                                 y3="-0.006508"
                                 z3="1.002469"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.069785"
                                 y3="2.295017"
                                 z3="-0.705838"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.074513"
                                 y3="-2.309559"
                                 z3="-0.699782"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.585481"
                                 y3="-0.003478"
                                 z3="-0.47447"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.394626"
                                 y3="1.48552"
                                 z3="0.031331"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.392615"
                                 y3="-1.493898"
                                 z3="0.025188"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.596612"
                                 y3="1.492527"
                                 z3="-0.118423"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.599896"
                                 y3="-1.501242"
                                 z3="-0.116926"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.946483"
                                 y3="-0.008405"
                                 z3="2.432653"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.040738"
                                 y3="2.208304"
                                 z3="-2.360216"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.032638"
                                 y3="-2.23765"
                                 z3="-2.3551"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.09235"
                                 y3="-0.0037"
                                 z3="-2.053287"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.426881"
                                 y3="-0.008343"
                                 z3="1.318732"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.101128"
                                 y3="3.891461"
                                 z3="-0.232867"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.105462"
                                 y3="-3.901729"
                                 z3="-0.212611"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.909503"
                                 y3="-0.001786"
                                 z3="0.534977"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.7921,-.0065,1.0025;.0698,2.295,-.7058;.0745,-2.3096,-.6998;2.5855,-.0035,-.4745;-1.3946,1.4855,.0313;-1.3926,-1.4939,.0252;1.5966,1.4925,-.1184;1.5999,-1.5012,-.1169;-.9465,-.0084,2.4327;-.0407,2.2083,-2.3602;-.0326,-2.2376,-2.3551;3.0924,-.0037,-2.0533;-3.4269,-.0083,1.3187;.1011,3.8915,-.2329;.1055,-3.9017,-.2126;3.9095,-.0018,.535;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32069967</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00176717</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">0.00067719</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">0.00176717</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00067719</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01483539</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">0.00645014</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="V"
                                 id="a1"
                                 x3="-1.790417"
                                 y3="-0.006554"
                                 z3="0.994846"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.071654"
                                 y3="2.301361"
                                 z3="-0.69967"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.076414"
                                 y3="-2.315657"
                                 z3="-0.693745"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.578393"
                                 y3="-0.003582"
                                 z3="-0.478969"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.391791"
                                 y3="1.484887"
                                 z3="0.026251"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.389795"
                                 y3="-1.493123"
                                 z3="0.019997"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.593969"
                                 y3="1.491823"
                                 z3="-0.115668"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.597089"
                                 y3="-1.500496"
                                 z3="-0.113706"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.948582"
                                 y3="-0.008473"
                                 z3="2.427584"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.03529"
                                 y3="2.22314"
                                 z3="-2.354905"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.026103"
                                 y3="-2.252098"
                                 z3="-2.349937"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.077967"
                                 y3="-0.004601"
                                 z3="-2.060109"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.425244"
                                 y3="-0.008339"
                                 z3="1.307893"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.10381"
                                 y3="3.895028"
                                 z3="-0.218103"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.108421"
                                 y3="-3.904928"
                                 z3="-0.197931"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.908174"
                                 y3="-0.001859"
                                 z3="0.522003"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.7904,-.0066,.9948;.0717,2.3014,-.6997;.0764,-2.3157,-.6937;2.5784,-.0036,-.479;-1.3918,1.4849,.0263;-1.3898,-1.4931,.02;1.594,1.4918,-.1157;1.5971,-1.5005,-.1137;-.9486,-.0085,2.4276;-.0353,2.2231,-2.3549;-.0261,-2.2521,-2.3499;3.078,-.0046,-2.0601;-3.4252,-.0083,1.3079;.1038,3.895,-.2181;.1084,-3.9049,-.1979;3.9082,-.0019,.522;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32069591</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00173598</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">0.00067609</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">0.00173598</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00067609</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03044477</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">0.01140647</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="V"
                                 id="a1"
                                 x3="-1.791844"
                                 y3="-0.006612"
                                 z3="0.985312"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.075128"
                                 y3="2.311209"
                                 z3="-0.691049"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.079972"
                                 y3="-2.325259"
                                 z3="-0.685076"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.573273"
                                 y3="-0.00367"
                                 z3="-0.488692"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.388051"
                                 y3="1.484739"
                                 z3="0.020141"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.386088"
                                 y3="-1.492898"
                                 z3="0.013675"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.59372"
                                 y3="1.491081"
                                 z3="-0.11535"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.596647"
                                 y3="-1.499672"
                                 z3="-0.112862"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.961497"
                                 y3="-0.008725"
                                 z3="2.424202"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.028632"
                                 y3="2.253584"
                                 z3="-2.346897"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.018569"
                                 y3="-2.282541"
                                 z3="-2.341725"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.058696"
                                 y3="-0.004949"
                                 z3="-2.073586"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.428652"
                                 y3="-0.008358"
                                 z3="1.28621"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.108936"
                                 y3="3.898573"
                                 z3="-0.18908"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.113395"
                                 y3="-3.908072"
                                 z3="-0.169096"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.912236"
                                 y3="-0.001901"
                                 z3="0.499702"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.7918,-.0066,.9853;.0751,2.3112,-.691;.08,-2.3253,-.6851;2.5733,-.0037,-.4887;-1.3881,1.4847,.0201;-1.3861,-1.4929,.0137;1.5937,1.4911,-.1153;1.5966,-1.4997,-.1129;-.9615,-.0087,2.4242;-.0286,2.2536,-2.3469;-.0186,-2.2825,-2.3417;3.0587,-.0049,-2.0736;-3.4287,-.0084,1.2862;.1089,3.8986,-.1891;.1134,-3.9081,-.1691;3.9122,-.0019,.4997;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32073446</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00188281</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">0.00057194</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">0.00188281</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057194</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12301806</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">0.04719230</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="V"
                                 id="a1"
                                 x3="-1.804332"
                                 y3="-0.006943"
                                 z3="0.948383"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.09089"
                                 y3="2.347128"
                                 z3="-0.655771"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.095993"
                                 y3="-2.36034"
                                 z3="-0.649607"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.559714"
                                 y3="-0.003974"
                                 z3="-0.529484"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.377263"
                                 y3="1.487089"
                                 z3="-0.004143"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.375527"
                                 y3="-1.495246"
                                 z3="-0.01163"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.599002"
                                 y3="1.488287"
                                 z3="-0.114609"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.601175"
                                 y3="-1.496324"
                                 z3="-0.110211"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.023812"
                                 y3="-0.009771"
                                 z3="2.413055"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.000727"
                                 y3="2.376602"
                                 z3="-2.311886"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.011455"
                                 y3="-2.404788"
                                 z3="-2.305706"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.978879"
                                 y3="-0.006421"
                                 z3="-2.131698"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.449421"
                                 y3="-0.008688"
                                 z3="1.195486"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.129944"
                                 y3="3.905223"
                                 z3="-0.069245"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.134234"
                                 y3="-3.913253"
                                 z3="-0.049518"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.938466"
                                 y3="-0.002052"
                                 z3="0.402412"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8043,-.0069,.9484;.0909,2.3471,-.6558;.096,-2.3603,-.6496;2.5597,-.004,-.5295;-1.3773,1.4871,-.0041;-1.3755,-1.4952,-.0116;1.599,1.4883,-.1146;1.6012,-1.4963,-.1102;-1.0238,-.0098,2.4131;-.0007,2.3766,-2.3119;.0115,-2.4048,-2.3057;2.9789,-.0064,-2.1317;-3.4494,-.0087,1.1955;.1299,3.9052,-.0692;.1342,-3.9133,-.0495;3.9385,-.0021,.4024;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32087116</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00289546</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">0.00103133</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">0.00289546</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00103133</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07179030</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">0.02805002</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="V"
                                 id="a1"
                                 x3="-1.814871"
                                 y3="-0.00714"
                                 z3="0.925912"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.100654"
                                 y3="2.36425"
                                 z3="-0.635486"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.105851"
                                 y3="-2.377052"
                                 z3="-0.629157"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.554509"
                                 y3="-0.004118"
                                 z3="-0.55361"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.37548"
                                 y3="1.489436"
                                 z3="-0.020707"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.373936"
                                 y3="-1.497595"
                                 z3="-0.029133"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.604753"
                                 y3="1.486784"
                                 z3="-0.111929"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.606474"
                                 y3="-1.494341"
                                 z3="-0.106354"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.060182"
                                 y3="-0.010692"
                                 z3="2.403602"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.018435"
                                 y3="2.447972"
                                 z3="-2.289951"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.031775"
                                 y3="-2.475809"
                                 z3="-2.283159"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.92964"
                                 y3="-0.007089"
                                 z3="-2.166556"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.463416"
                                 y3="-0.008861"
                                 z3="1.146226"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.14126"
                                 y3="3.902118"
                                 z3="0.002471"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.145146"
                                 y3="-3.909293"
                                 z3="0.022273"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.958059"
                                 y3="-0.00204"
                                 z3="0.341389"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8149,-.0071,.9259;.1007,2.3643,-.6355;.1059,-2.3771,-.6292;2.5545,-.0041,-.5536;-1.3755,1.4894,-.0207;-1.3739,-1.4976,-.0291;1.6048,1.4868,-.1119;1.6065,-1.4943,-.1064;-1.0602,-.0107,2.4036;.0184,2.448,-2.29;.0318,-2.4758,-2.2832;2.9296,-.0071,-2.1666;-3.4634,-.0089,1.1462;.1413,3.9021,.0025;.1451,-3.9093,.0223;3.9581,-.002,.3414;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32117022</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00446006</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">0.00132719</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">0.00446006</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00132719</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.28072300</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">0.11342174</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="V"
                                 id="a1"
                                 x3="-1.852673"
                                 y3="-0.008036"
                                 z3="0.830032"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.141927"
                                 y3="2.427716"
                                 z3="-0.551348"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.147555"
                                 y3="-2.438869"
                                 z3="-0.54425"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.526078"
                                 y3="-0.004767"
                                 z3="-0.648248"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.367077"
                                 y3="1.503482"
                                 z3="-0.095478"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.365716"
                                 y3="-1.511495"
                                 z3="-0.108253"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.627551"
                                 y3="1.477809"
                                 z3="-0.095959"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.627518"
                                 y3="-1.483058"
                                 z3="-0.085573"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.198017"
                                 y3="-0.014305"
                                 z3="2.353499"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.105139"
                                 y3="2.72448"
                                 z3="-2.182744"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.123127"
                                 y3="-2.75041"
                                 z3="-2.173243"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.708058"
                                 y3="-0.010231"
                                 z3="-2.294131"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.510426"
                                 y3="-0.009748"
                                 z3="0.947006"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.184136"
                                 y3="3.868707"
                                 z3="0.283073"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.186346"
                                 y3="-3.872483"
                                 z3="0.302996"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.025143"
                                 y3="-0.002261"
                                 z3="0.078452"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8527,-.008,.83;.1419,2.4277,-.5513;.1476,-2.4389,-.5443;2.5261,-.0048,-.6482;-1.3671,1.5035,-.0955;-1.3657,-1.5115,-.1083;1.6276,1.4778,-.096;1.6275,-1.4831,-.0856;-1.198,-.0143,2.3535;.1051,2.7245,-2.1827;.1231,-2.7504,-2.1732;2.7081,-.0102,-2.2941;-3.5104,-.0097,.947;.1841,3.8687,.2831;.1863,-3.8725,.303;4.0251,-.0023,.0785;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32154863</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01179052</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">0.00334826</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">0.01179052</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00334826</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29929665</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">0.11951561</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="V"
                                 id="a1"
                                 x3="-1.883792"
                                 y3="-0.0091"
                                 z3="0.724144"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.187485"
                                 y3="2.480974"
                                 z3="-0.462985"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.193565"
                                 y3="-2.490459"
                                 z3="-0.454901"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.486618"
                                 y3="-0.005652"
                                 z3="-0.745267"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.354383"
                                 y3="1.521911"
                                 z3="-0.188162"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.351689"
                                 y3="-1.529236"
                                 z3="-0.206334"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.652217"
                                 y3="1.461688"
                                 z3="-0.073399"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.650313"
                                 y3="-1.463864"
                                 z3="-0.057785"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.329893"
                                 y3="-0.018375"
                                 z3="2.286112"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.20785"
                                 y3="2.995676"
                                 z3="-2.040029"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.230403"
                                 y3="-3.019058"
                                 z3="-2.027321"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.448533"
                                 y3="-0.013689"
                                 z3="-2.401319"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.544235"
                                 y3="-0.011018"
                                 z3="0.741174"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.223027"
                                 y3="3.794201"
                                 z3="0.561394"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.223022"
                                 y3="-3.794566"
                                 z3="0.581355"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.06963"
                                 y3="-0.002904"
                                 z3="-0.220845"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8838,-.0091,.7241;.1875,2.481,-.463;.1936,-2.4905,-.4549;2.4866,-.0057,-.7453;-1.3544,1.5219,-.1882;-1.3517,-1.5292,-.2063;1.6522,1.4617,-.0734;1.6503,-1.4639,-.0578;-1.3299,-.0184,2.2861;.2079,2.9957,-2.04;.2304,-3.0191,-2.0273;2.4485,-.0137,-2.4013;-3.5442,-.011,.7412;.223,3.7942,.5614;.223,-3.7946,.5814;4.0696,-.0029,-.2208;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32144171</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02380260</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">0.00633997</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">0.02380260</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00633997</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29627756</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">0.11532946</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="V"
                                 id="a1"
                                 x3="-1.909147"
                                 y3="-0.010361"
                                 z3="0.62182"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.227338"
                                 y3="2.534503"
                                 z3="-0.36102"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.233074"
                                 y3="-2.541436"
                                 z3="-0.352624"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.439537"
                                 y3="-0.006347"
                                 z3="-0.85816"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.286334"
                                 y3="1.518365"
                                 z3="-0.24036"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.282692"
                                 y3="-1.526087"
                                 z3="-0.26245"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.662216"
                                 y3="1.439594"
                                 z3="-0.094603"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.658936"
                                 y3="-1.438248"
                                 z3="-0.07437"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.5178"
                                 y3="-0.021754"
                                 z3="2.229341"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.285098"
                                 y3="3.227347"
                                 z3="-1.864374"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.313057"
                                 y3="-3.248083"
                                 z3="-1.848806"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.239975"
                                 y3="-0.018288"
                                 z3="-2.498805"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.562875"
                                 y3="-0.012319"
                                 z3="0.492877"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.269522"
                                 y3="3.71678"
                                 z3="0.812722"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.267275"
                                 y3="-3.713423"
                                 z3="0.831766"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.071488"
                                 y3="-0.003713"
                                 z3="-0.517122"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.9091,-.0104,.6218;.2273,2.5345,-.361;.2331,-2.5414,-.3526;2.4395,-.0063,-.8582;-1.2863,1.5184,-.2404;-1.2827,-1.5261,-.2625;1.6622,1.4396,-.0946;1.6589,-1.4382,-.0744;-1.5178,-.0218,2.2293;.2851,3.2273,-1.8644;.3131,-3.2481,-1.8488;2.24,-.0183,-2.4988;-3.5629,-.0123,.4929;.2695,3.7168,.8127;.2673,-3.7134,.8318;4.0715,-.0037,-.5171;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32119566</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02483299</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">0.00745070</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">0.02483299</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00745070</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.22529732</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">0.07468512</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="V"
                                 id="a1"
                                 x3="-1.922059"
                                 y3="-0.009486"
                                 z3="0.681968"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.20656"
                                 y3="2.511134"
                                 z3="-0.357099"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.192981"
                                 y3="-2.523778"
                                 z3="-0.375212"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.443172"
                                 y3="-0.019088"
                                 z3="-0.828043"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.317206"
                                 y3="1.522012"
                                 z3="-0.158357"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.317353"
                                 y3="-1.516441"
                                 z3="-0.215509"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.651769"
                                 y3="1.437031"
                                 z3="-0.080453"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.639343"
                                 y3="-1.458734"
                                 z3="-0.073457"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.388612"
                                 y3="-0.160871"
                                 z3="2.241338"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.377236"
                                 y3="3.054163"
                                 z3="-1.913144"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.246179"
                                 y3="-3.15826"
                                 z3="-1.905085"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.402299"
                                 y3="0.116872"
                                 z3="-2.475677"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.577782"
                                 y3="-0.01728"
                                 z3="0.575926"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.183961"
                                 y3="3.8836"
                                 z3="0.587425"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.223928"
                                 y3="-3.751976"
                                 z3="0.750429"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.064255"
                                 y3="-0.012369"
                                 z3="-0.439219"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.9221,-.0095,.682;.2066,2.5111,-.3571;.193,-2.5238,-.3752;2.4432,-.0191,-.828;-1.3172,1.522,-.1584;-1.3174,-1.5164,-.2155;1.6518,1.437,-.0805;1.6393,-1.4587,-.0735;-1.3886,-.1609,2.2413;.3772,3.0542,-1.9131;.2462,-3.1583,-1.9051;2.4023,.1169,-2.4757;-3.5778,-.0173,.5759;.184,3.8836,.5874;.2239,-3.752,.7504;4.0643,-.0124,-.4392;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.31586155</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03054141</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">0.01161253</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">0.03054141</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01161253</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07147365</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">0.02437265</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="V"
                                 id="a1"
                                 x3="-1.904911"
                                 y3="-0.015651"
                                 z3="0.66576"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.206044"
                                 y3="2.496396"
                                 z3="-0.368296"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.194563"
                                 y3="-2.497283"
                                 z3="-0.388139"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.461267"
                                 y3="-0.003294"
                                 z3="-0.816599"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.288644"
                                 y3="1.481022"
                                 z3="-0.147114"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.316397"
                                 y3="-1.491506"
                                 z3="-0.242647"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.662679"
                                 y3="1.452528"
                                 z3="-0.063225"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.643761"
                                 y3="-1.447478"
                                 z3="-0.067795"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.387203"
                                 y3="-0.127044"
                                 z3="2.234642"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.305762"
                                 y3="3.016228"
                                 z3="-1.939386"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.265903"
                                 y3="-3.132018"
                                 z3="-1.921004"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.352005"
                                 y3="0.06721"
                                 z3="-2.471421"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.563314"
                                 y3="-0.010876"
                                 z3="0.599602"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.204113"
                                 y3="3.848121"
                                 z3="0.605698"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.198992"
                                 y3="-3.730213"
                                 z3="0.73031"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.074051"
                                 y3="-0.009612"
                                 z3="-0.394557"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.9049,-.0157,.6658;.206,2.4964,-.3683;.1946,-2.4973,-.3881;2.4613,-.0033,-.8166;-1.2886,1.481,-.1471;-1.3164,-1.4915,-.2426;1.6627,1.4525,-.0632;1.6438,-1.4475,-.0678;-1.3872,-.127,2.2346;.3058,3.0162,-1.9394;.2659,-3.132,-1.921;2.352,.0672,-2.4714;-3.5633,-.0109,.5996;.2041,3.8481,.6057;.199,-3.7302,.7303;4.0741,-.0096,-.3946;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32084297</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01677363</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">0.00582037</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">0.01677363</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00582037</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10237837</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">0.03561800</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="V"
                                 id="a1"
                                 x3="-1.889593"
                                 y3="-0.016299"
                                 z3="0.653345"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.207204"
                                 y3="2.498374"
                                 z3="-0.399924"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.210214"
                                 y3="-2.496118"
                                 z3="-0.398825"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.474846"
                                 y3="0.005817"
                                 z3="-0.807768"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.281214"
                                 y3="1.473662"
                                 z3="-0.185191"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.305654"
                                 y3="-1.494166"
                                 z3="-0.251168"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.665963"
                                 y3="1.462682"
                                 z3="-0.074437"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.655187"
                                 y3="-1.441895"
                                 z3="-0.068753"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.425823"
                                 y3="-0.024666"
                                 z3="2.24358"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.209865"
                                 y3="3.073376"
                                 z3="-1.955287"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.283961"
                                 y3="-3.126187"
                                 z3="-1.933458"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.309968"
                                 y3="-0.029722"
                                 z3="-2.45848"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.549319"
                                 y3="-0.007532"
                                 z3="0.608751"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.247755"
                                 y3="3.755397"
                                 z3="0.69247"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.214171"
                                 y3="-3.734805"
                                 z3="0.713257"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.081139"
                                 y3="-0.001387"
                                 z3="-0.362283"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8896,-.0163,.6533;.2072,2.4984,-.3999;.2102,-2.4961,-.3988;2.4748,.0058,-.8078;-1.2812,1.4737,-.1852;-1.3057,-1.4942,-.2512;1.666,1.4627,-.0744;1.6552,-1.4419,-.0688;-1.4258,-.0247,2.2436;.2099,3.0734,-1.9553;.284,-3.1262,-1.9335;2.31,-.0297,-2.4585;-3.5493,-.0075,.6088;.2478,3.7554,.6925;.2142,-3.7348,.7133;4.0811,-.0014,-.3623;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32227916</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00795237</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">0.00333335</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">0.00795237</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00333335</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.20503536</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">0.06983141</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="V"
                                 id="a1"
                                 x3="-1.887787"
                                 y3="-0.014649"
                                 z3="0.593596"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.247432"
                                 y3="2.496833"
                                 z3="-0.337941"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.236303"
                                 y3="-2.504172"
                                 z3="-0.367269"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.428633"
                                 y3="0.002545"
                                 z3="-0.831537"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.324936"
                                 y3="1.540173"
                                 z3="-0.250356"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.321502"
                                 y3="-1.505473"
                                 z3="-0.369498"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.697058"
                                 y3="1.440295"
                                 z3="0.015905"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.668037"
                                 y3="-1.430476"
                                 z3="-0.009865"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.404293"
                                 y3="-0.095102"
                                 z3="2.178249"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.333772"
                                 y3="3.104163"
                                 z3="-1.878394"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.366051"
                                 y3="-3.249632"
                                 z3="-1.847313"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.104932"
                                 y3="0.031414"
                                 z3="-2.458861"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.550069"
                                 y3="-0.007034"
                                 z3="0.540009"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.22561"
                                 y3="3.751803"
                                 z3="0.758647"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.216546"
                                 y3="-3.64603"
                                 z3="0.843541"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.072884"
                                 y3="-0.018129"
                                 z3="-0.563084"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8878,-.0146,.5936;.2474,2.4968,-.3379;.2363,-2.5042,-.3673;2.4286,.0025,-.8315;-1.3249,1.5402,-.2504;-1.3215,-1.5055,-.3695;1.6971,1.4403,.0159;1.668,-1.4305,-.0099;-1.4043,-.0951,2.1782;.3338,3.1042,-1.8784;.3661,-3.2496,-1.8473;2.1049,.0314,-2.4589;-3.5501,-.007,.54;.2256,3.7518,.7586;.2165,-3.646,.8435;4.0729,-.0181,-.5631;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32083265</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02131596</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">0.00654044</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">0.02131596</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00654044</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04367601</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">0.01362973</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="V"
                                 id="a1"
                                 x3="-1.887332"
                                 y3="-0.020643"
                                 z3="0.591218"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.234378"
                                 y3="2.498227"
                                 z3="-0.343861"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.225649"
                                 y3="-2.497117"
                                 z3="-0.357874"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.43207"
                                 y3="0.004696"
                                 z3="-0.830282"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.292674"
                                 y3="1.496497"
                                 z3="-0.229099"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.308575"
                                 y3="-1.491046"
                                 z3="-0.351114"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.687584"
                                 y3="1.451001"
                                 z3="-0.00201"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.662954"
                                 y3="-1.431363"
                                 z3="-0.013752"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.383184"
                                 y3="-0.096686"
                                 z3="2.17021"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.326069"
                                 y3="3.122166"
                                 z3="-1.879165"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.359558"
                                 y3="-3.235341"
                                 z3="-1.839627"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.130142"
                                 y3="0.025116"
                                 z3="-2.459294"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.549226"
                                 y3="-0.011457"
                                 z3="0.532858"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.215747"
                                 y3="3.750075"
                                 z3="0.75383"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.178968"
                                 y3="-3.655958"
                                 z3="0.834876"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.076543"
                                 y3="-0.011637"
                                 z3="-0.561083"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8873,-.0206,.5912;.2344,2.4982,-.3439;.2256,-2.4971,-.3579;2.4321,.0047,-.8303;-1.2927,1.4965,-.2291;-1.3086,-1.491,-.3511;1.6876,1.451,-.002;1.663,-1.4314,-.0138;-1.3832,-.0967,2.1702;.3261,3.1222,-1.8792;.3596,-3.2353,-1.8396;2.1301,.0251,-2.4593;-3.5492,-.0115,.5329;.2157,3.7501,.7538;.179,-3.656,.8349;4.0765,-.0116,-.5611;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32250207</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00769414</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">0.00270531</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">0.00769414</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00270531</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05460270</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">0.01799668</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="V"
                                 id="a1"
                                 x3="-1.887115"
                                 y3="-0.019857"
                                 z3="0.607464"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.225615"
                                 y3="2.495481"
                                 z3="-0.360404"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.219702"
                                 y3="-2.494543"
                                 z3="-0.368808"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.443235"
                                 y3="0.004748"
                                 z3="-0.819552"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.294351"
                                 y3="1.491803"
                                 z3="-0.220332"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.311279"
                                 y3="-1.491085"
                                 z3="-0.326383"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.683158"
                                 y3="1.457512"
                                 z3="-0.01738"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.662123"
                                 y3="-1.437374"
                                 z3="-0.024194"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.374129"
                                 y3="-0.081235"
                                 z3="2.184057"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.299583"
                                 y3="3.10531"
                                 z3="-1.902422"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.339558"
                                 y3="-3.201499"
                                 z3="-1.866803"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.180184"
                                 y3="0.013471"
                                 z3="-2.455429"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.549436"
                                 y3="-0.010723"
                                 z3="0.563477"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.214282"
                                 y3="3.752961"
                                 z3="0.730689"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.177575"
                                 y3="-3.679568"
                                 z3="0.798329"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.079964"
                                 y3="-0.008873"
                                 z3="-0.506481"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8871,-.0199,.6075;.2256,2.4955,-.3604;.2197,-2.4945,-.3688;2.4432,.0047,-.8196;-1.2944,1.4918,-.2203;-1.3113,-1.4911,-.3264;1.6832,1.4575,-.0174;1.6621,-1.4374,-.0242;-1.3741,-.0812,2.1841;.2996,3.1053,-1.9024;.3396,-3.2015,-1.8668;2.1802,.0135,-2.4554;-3.5494,-.0107,.5635;.2143,3.753,.7307;.1776,-3.6796,.7983;4.08,-.0089,-.5065;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32271159</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00583524</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">0.00200066</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">0.00583524</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00200066</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07111692</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">0.02434674</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="V"
                                 id="a1"
                                 x3="-1.876223"
                                 y3="-0.02424"
                                 z3="0.576677"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.230772"
                                 y3="2.500378"
                                 z3="-0.354808"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.224255"
                                 y3="-2.496922"
                                 z3="-0.355082"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.428094"
                                 y3="0.006178"
                                 z3="-0.819543"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.284945"
                                 y3="1.486702"
                                 z3="-0.24846"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.301888"
                                 y3="-1.485568"
                                 z3="-0.363288"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.690084"
                                 y3="1.466503"
                                 z3="-0.003071"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.6673"
                                 y3="-1.439796"
                                 z3="-0.005943"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.343224"
                                 y3="-0.083791"
                                 z3="2.147196"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.319023"
                                 y3="3.154185"
                                 z3="-1.878805"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.369105"
                                 y3="-3.238087"
                                 z3="-1.834423"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.109068"
                                 y3="0.005394"
                                 z3="-2.443759"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.540498"
                                 y3="-0.013823"
                                 z3="0.550453"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.197682"
                                 y3="3.722646"
                                 z3="0.773749"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.145947"
                                 y3="-3.654439"
                                 z3="0.837163"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.074118"
                                 y3="-0.008789"
                                 z3="-0.562225"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8762,-.0242,.5767;.2308,2.5004,-.3548;.2243,-2.4969,-.3551;2.4281,.0062,-.8195;-1.2849,1.4867,-.2485;-1.3019,-1.4856,-.3633;1.6901,1.4665,-.0031;1.6673,-1.4398,-.0059;-1.3432,-.0838,2.1472;.319,3.1542,-1.8788;.3691,-3.2381,-1.8344;2.1091,.0054,-2.4438;-3.5405,-.0138,.5505;.1977,3.7226,.7737;.1459,-3.6544,.8372;4.0741,-.0088,-.5622;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32293619</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00524644</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">0.00186936</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">0.00524644</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00186936</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09836350</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">0.03332313</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="V"
                                 id="a1"
                                 x3="-1.860042"
                                 y3="-0.029088"
                                 z3="0.53609"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.239755"
                                 y3="2.509162"
                                 z3="-0.343455"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.231708"
                                 y3="-2.50235"
                                 z3="-0.335841"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.40437"
                                 y3="0.006664"
                                 z3="-0.821967"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.272473"
                                 y3="1.485229"
                                 z3="-0.288018"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.285795"
                                 y3="-1.479326"
                                 z3="-0.413762"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.70105"
                                 y3="1.476356"
                                 z3="0.013979"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.675538"
                                 y3="-1.444274"
                                 z3="0.015487"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.308863"
                                 y3="-0.091245"
                                 z3="2.100117"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.349095"
                                 y3="3.219868"
                                 z3="-1.84136"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.406636"
                                 y3="-3.29347"
                                 z3="-1.786041"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.010704"
                                 y3="-0.000018"
                                 z3="-2.428702"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.525873"
                                 y3="-0.018512"
                                 z3="0.527409"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.174301"
                                 y3="3.686008"
                                 z3="0.829957"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.108642"
                                 y3="-3.618085"
                                 z3="0.891293"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.059914"
                                 y3="-0.010391"
                                 z3="-0.639357"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.86,-.0291,.5361;.2398,2.5092,-.3435;.2317,-2.5023,-.3358;2.4044,.0067,-.822;-1.2725,1.4852,-.288;-1.2858,-1.4793,-.4138;1.701,1.4764,.014;1.6755,-1.4443,.0155;-1.3089,-.0912,2.1001;.3491,3.2199,-1.8414;.4066,-3.2935,-1.786;2.0107,0,-2.4287;-3.5259,-.0185,.5274;.1743,3.686,.83;.1086,-3.6181,.8913;4.0599,-.0104,-.6394;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32300663</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00688329</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">0.00221591</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">0.00688329</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00221591</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09167818</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">0.03218947</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="V"
                                 id="a1"
                                 x3="-1.840628"
                                 y3="-0.032897"
                                 z3="0.497025"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.247792"
                                 y3="2.518299"
                                 z3="-0.331119"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.237551"
                                 y3="-2.508255"
                                 z3="-0.314762"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.377329"
                                 y3="0.005113"
                                 z3="-0.823265"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.259021"
                                 y3="1.484694"
                                 z3="-0.333435"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.265192"
                                 y3="-1.472575"
                                 z3="-0.460875"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.714647"
                                 y3="1.488244"
                                 z3="0.024101"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.687511"
                                 y3="-1.454777"
                                 z3="0.032944"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.269366"
                                 y3="-0.098233"
                                 z3="2.052697"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.379127"
                                 y3="3.284408"
                                 z3="-1.8004"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.436763"
                                 y3="-3.344201"
                                 z3="-1.736852"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.919026"
                                 y3="-0.002791"
                                 z3="-2.412973"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.507151"
                                 y3="-0.024909"
                                 z3="0.50962"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.142904"
                                 y3="3.652648"
                                 z3="0.880132"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.068899"
                                 y3="-3.58648"
                                 z3="0.93945"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.03848"
                                 y3="-0.011758"
                                 z3="-0.706459"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8406,-.0329,.497;.2478,2.5183,-.3311;.2376,-2.5083,-.3148;2.3773,.0051,-.8233;-1.259,1.4847,-.3334;-1.2652,-1.4726,-.4609;1.7146,1.4882,.0241;1.6875,-1.4548,.0329;-1.2694,-.0982,2.0527;.3791,3.2844,-1.8004;.4368,-3.3442,-1.7369;1.919,-.0028,-2.413;-3.5072,-.0249,.5096;.1429,3.6526,.8801;.0689,-3.5865,.9395;4.0385,-.0118,-.7065;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32303049</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00664415</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">0.00215672</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">0.00664415</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00215672</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08467019</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">0.03305146</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="V"
                                 id="a1"
                                 x3="-1.826034"
                                 y3="-0.033652"
                                 z3="0.458526"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.256764"
                                 y3="2.527435"
                                 z3="-0.310573"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.244811"
                                 y3="-2.515273"
                                 z3="-0.28947"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.349349"
                                 y3="0.002632"
                                 z3="-0.837067"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.242306"
                                 y3="1.485099"
                                 z3="-0.381723"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.239315"
                                 y3="-1.468334"
                                 z3="-0.499596"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.728008"
                                 y3="1.493178"
                                 z3="0.023585"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.701504"
                                 y3="-1.462502"
                                 z3="0.039577"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.258599"
                                 y3="-0.097307"
                                 z3="2.014413"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.40636"
                                 y3="3.353258"
                                 z3="-1.745581"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.461596"
                                 y3="-3.400691"
                                 z3="-1.678894"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.834356"
                                 y3="-0.006572"
                                 z3="-2.410408"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.491821"
                                 y3="-0.031198"
                                 z3="0.470714"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.122636"
                                 y3="3.611513"
                                 z3="0.943043"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.047739"
                                 y3="-3.54929"
                                 z3="0.997068"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.013623"
                                 y3="-0.011766"
                                 z3="-0.777785"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.826,-.0337,.4585;.2568,2.5274,-.3106;.2448,-2.5153,-.2895;2.3493,.0026,-.8371;-1.2423,1.4851,-.3817;-1.2393,-1.4683,-.4996;1.728,1.4932,.0236;1.7015,-1.4625,.0396;-1.2586,-.0973,2.0144;.4064,3.3533,-1.7456;.4616,-3.4007,-1.6789;1.8344,-.0066,-2.4104;-3.4918,-.0312,.4707;.1226,3.6115,.943;.0477,-3.5493,.9971;4.0136,-.0118,-.7778;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32301713</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00755281</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">0.00195967</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">0.00755281</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00195967</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06624973</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">0.01993692</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="V"
                                 id="a1"
                                 x3="-1.810012"
                                 y3="-0.030215"
                                 z3="0.465636"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.248438"
                                 y3="2.522282"
                                 z3="-0.317498"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.234177"
                                 y3="-2.510789"
                                 z3="-0.299229"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.338825"
                                 y3="-0.001723"
                                 z3="-0.815786"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.254027"
                                 y3="1.48241"
                                 z3="-0.403038"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.249269"
                                 y3="-1.467357"
                                 z3="-0.495977"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.736434"
                                 y3="1.508217"
                                 z3="0.015644"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.714498"
                                 y3="-1.489958"
                                 z3="0.036413"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.19235"
                                 y3="-0.096644"
                                 z3="2.001877"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.40676"
                                 y3="3.33979"
                                 z3="-1.756591"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.438057"
                                 y3="-3.383813"
                                 z3="-1.699246"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.860776"
                                 y3="0.00367"
                                 z3="-2.402993"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.474169"
                                 y3="-0.038118"
                                 z3="0.517441"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.085217"
                                 y3="3.623959"
                                 z3="0.91751"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.02363"
                                 y3="-3.556006"
                                 z3="0.975911"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.001686"
                                 y3="-0.009174"
                                 z3="-0.724244"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.81,-.0302,.4656;.2484,2.5223,-.3175;.2342,-2.5108,-.2992;2.3388,-.0017,-.8158;-1.254,1.4824,-.403;-1.2493,-1.4674,-.496;1.7364,1.5082,.0156;1.7145,-1.49,.0364;-1.1924,-.0966,2.0019;.4068,3.3398,-1.7566;.4381,-3.3838,-1.6992;1.8608,.0037,-2.403;-3.4742,-.0381,.5174;.0852,3.624,.9175;.0236,-3.556,.9759;4.0017,-.0092,-.7242;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32288046</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00738897</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">0.00209320</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">0.00738897</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00209320</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02400190</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">0.00671693</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="V"
                                 id="a1"
                                 x3="-1.817185"
                                 y3="-0.028562"
                                 z3="0.463547"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.248851"
                                 y3="2.522457"
                                 z3="-0.312882"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.237804"
                                 y3="-2.511886"
                                 z3="-0.296383"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.343887"
                                 y3="0.000014"
                                 z3="-0.824294"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.252797"
                                 y3="1.483583"
                                 z3="-0.39977"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.248069"
                                 y3="-1.469409"
                                 z3="-0.496487"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.731551"
                                 y3="1.503443"
                                 z3="0.015508"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.711687"
                                 y3="-1.482606"
                                 z3="0.034739"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.216351"
                                 y3="-0.086371"
                                 z3="2.006909"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.402736"
                                 y3="3.339117"
                                 z3="-1.751535"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.443878"
                                 y3="-3.38582"
                                 z3="-1.694542"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.86163"
                                 y3="-0.004688"
                                 z3="-2.409306"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.481772"
                                 y3="-0.033847"
                                 z3="0.507104"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.098953"
                                 y3="3.617895"
                                 z3="0.929254"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.036643"
                                 y3="-3.557626"
                                 z3="0.980216"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.007225"
                                 y3="-0.009164"
                                 z3="-0.736247"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8172,-.0286,.4635;.2489,2.5225,-.3129;.2378,-2.5119,-.2964;2.3439,0,-.8243;-1.2528,1.4836,-.3998;-1.2481,-1.4694,-.4965;1.7316,1.5034,.0155;1.7117,-1.4826,.0347;-1.2164,-.0864,2.0069;.4027,3.3391,-1.7515;.4439,-3.3858,-1.6945;1.8616,-.0047,-2.4093;-3.4818,-.0338,.5071;.099,3.6179,.9293;.0366,-3.5576,.9802;4.0072,-.0092,-.7362;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32308746</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00573030</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">0.00128024</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">0.00573030</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00128024</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03265035</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">0.01253828</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="V"
                                 id="a1"
                                 x3="-1.817944"
                                 y3="-0.028262"
                                 z3="0.451415"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.252763"
                                 y3="2.525004"
                                 z3="-0.302858"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.242385"
                                 y3="-2.514632"
                                 z3="-0.286843"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.338978"
                                 y3="-0.000086"
                                 z3="-0.835212"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.245912"
                                 y3="1.483623"
                                 z3="-0.410053"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.239426"
                                 y3="-1.469862"
                                 z3="-0.505803"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.734476"
                                 y3="1.500838"
                                 z3="0.014448"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.715483"
                                 y3="-1.480334"
                                 z3="0.034091"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.230986"
                                 y3="-0.083862"
                                 z3="1.999931"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.409864"
                                 y3="3.362219"
                                 z3="-1.729319"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.452295"
                                 y3="-3.408222"
                                 z3="-1.671983"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.836067"
                                 y3="-0.006446"
                                 z3="-2.413606"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.482601"
                                 y3="-0.034028"
                                 z3="0.480846"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.101074"
                                 y3="3.601637"
                                 z3="0.955339"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.038826"
                                 y3="-3.541792"
                                 z3="1.004335"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.003328"
                                 y3="-0.009264"
                                 z3="-0.768898"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8179,-.0283,.4514;.2528,2.525,-.3029;.2424,-2.5146,-.2868;2.339,-.0001,-.8352;-1.2459,1.4836,-.4101;-1.2394,-1.4699,-.5058;1.7345,1.5008,.0144;1.7155,-1.4803,.0341;-1.231,-.0839,1.9999;.4099,3.3622,-1.7293;.4523,-3.4082,-1.672;1.8361,-.0064,-2.4136;-3.4826,-.034,.4808;.1011,3.6016,.9553;.0388,-3.5418,1.0043;4.0033,-.0093,-.7689;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32311582</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00543633</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">0.00121895</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">0.00543633</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00121895</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03038916</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">0.01261185</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="V"
                                 id="a1"
                                 x3="-1.819985"
                                 y3="-0.026913"
                                 z3="0.439795"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.255859"
                                 y3="2.526713"
                                 z3="-0.291656"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.246982"
                                 y3="-2.517487"
                                 z3="-0.277231"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.335468"
                                 y3="-0.000265"
                                 z3="-0.84793"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.239439"
                                 y3="1.483011"
                                 z3="-0.420387"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.23133"
                                 y3="-1.471199"
                                 z3="-0.511639"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.737396"
                                 y3="1.498137"
                                 z3="0.010274"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.720783"
                                 y3="-1.479162"
                                 z3="0.03008"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.248393"
                                 y3="-0.078116"
                                 z3="1.993917"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.415088"
                                 y3="3.385269"
                                 z3="-1.705118"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.457472"
                                 y3="-3.43105"
                                 z3="-1.649248"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.816557"
                                 y3="-0.008482"
                                 z3="-2.420926"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.484532"
                                 y3="-0.033408"
                                 z3="0.453065"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.103151"
                                 y3="3.583491"
                                 z3="0.983113"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.043221"
                                 y3="-3.52537"
                                 z3="1.029006"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.000373"
                                 y3="-0.00864"
                                 z3="-0.799287"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.82,-.0269,.4398;.2559,2.5267,-.2917;.247,-2.5175,-.2772;2.3355,-.0003,-.8479;-1.2394,1.483,-.4204;-1.2313,-1.4712,-.5116;1.7374,1.4981,.0103;1.7208,-1.4792,.0301;-1.2484,-.0781,1.9939;.4151,3.3853,-1.7051;.4575,-3.431,-1.6492;1.8166,-.0085,-2.4209;-3.4845,-.0334,.4531;.1032,3.5835,.9831;.0432,-3.5254,1.029;4.0004,-.0086,-.7993;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">34</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32317680</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00453678</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">0.00120521</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">0.00453678</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00120521</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03309815</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">0.01328683</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="V"
                                 id="a1"
                                 x3="-1.827266"
                                 y3="-0.023594"
                                 z3="0.430979"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.257824"
                                 y3="2.524913"
                                 z3="-0.27858"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.252659"
                                 y3="-2.519353"
                                 z3="-0.268117"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.338068"
                                 y3="-0.000157"
                                 z3="-0.865844"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.235682"
                                 y3="1.481884"
                                 z3="-0.425868"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.226475"
                                 y3="-1.475142"
                                 z3="-0.508314"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.738752"
                                 y3="1.491973"
                                 z3="0.002355"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.72716"
                                 y3="-1.476156"
                                 z3="0.020352"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.278143"
                                 y3="-0.065843"
                                 z3="1.99335"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.414971"
                                 y3="3.403206"
                                 z3="-1.680051"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.456424"
                                 y3="-3.451708"
                                 z3="-1.628494"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.811563"
                                 y3="-0.010562"
                                 z3="-2.436094"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.491594"
                                 y3="-0.029791"
                                 z3="0.419967"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.110556"
                                 y3="3.562574"
                                 z3="1.012458"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.056881"
                                 y3="-3.508873"
                                 z3="1.053295"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.002972"
                                 y3="-0.006841"
                                 z3="-0.825564"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8273,-.0236,.431;.2578,2.5249,-.2786;.2527,-2.5194,-.2681;2.3381,-.0002,-.8658;-1.2357,1.4819,-.4259;-1.2265,-1.4751,-.5083;1.7388,1.492,.0024;1.7272,-1.4762,.0204;-1.2781,-.0658,1.9933;.415,3.4032,-1.6801;.4564,-3.4517,-1.6285;1.8116,-.0106,-2.4361;-3.4916,-.0298,.42;.1106,3.5626,1.0125;.0569,-3.5089,1.0533;4.003,-.0068,-.8256;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">35</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32335212</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00356552</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">0.00107216</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">0.00356552</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00107216</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05699330</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">0.02459061</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="V"
                                 id="a1"
                                 x3="-1.833008"
                                 y3="-0.018919"
                                 z3="0.410505"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.262462"
                                 y3="2.524292"
                                 z3="-0.257454"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.262047"
                                 y3="-2.52359"
                                 z3="-0.24955"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.335354"
                                 y3="-0.000825"
                                 z3="-0.893353"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.224866"
                                 y3="1.479425"
                                 z3="-0.44615"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.213168"
                                 y3="-1.479976"
                                 z3="-0.507536"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.74512"
                                 y3="1.486105"
                                 z3="-0.012223"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.741308"
                                 y3="-1.476213"
                                 z3="0.004969"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.317869"
                                 y3="-0.0470"
                                 z3="1.984474"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.418856"
                                 y3="3.447506"
                                 z3="-1.629941"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.455537"
                                 y3="-3.493749"
                                 z3="-1.585154"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.787922"
                                 y3="-0.013388"
                                 z3="-2.456802"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.496274"
                                 y3="-0.026372"
                                 z3="0.362973"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.114102"
                                 y3="3.51805"
                                 z3="1.067395"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.070627"
                                 y3="-3.47561"
                                 z3="1.099474"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.000518"
                                 y3="-0.003205"
                                 z3="-0.875796"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.833,-.0189,.4105;.2625,2.5243,-.2575;.262,-2.5236,-.2495;2.3354,-.0008,-.8934;-1.2249,1.4794,-.4461;-1.2132,-1.48,-.5075;1.7451,1.4861,-.0122;1.7413,-1.4762,.005;-1.3179,-.047,1.9845;.4189,3.4475,-1.6299;.4555,-3.4937,-1.5852;1.7879,-.0134,-2.4568;-3.4963,-.0264,.363;.1141,3.5181,1.0674;.0706,-3.4756,1.0995;4.0005,-.0032,-.8758;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">36</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32346067</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00477477</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">0.00131665</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">0.00477477</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131665</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00971129</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">0.00390842</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="V"
                                 id="a1"
                                 x3="-1.836624"
                                 y3="-0.017472"
                                 z3="0.409778"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.26169"
                                 y3="2.522343"
                                 z3="-0.25459"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.262811"
                                 y3="-2.522997"
                                 z3="-0.246402"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.339618"
                                 y3="-0.001348"
                                 z3="-0.898548"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.224658"
                                 y3="1.477539"
                                 z3="-0.444642"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.213489"
                                 y3="-1.480233"
                                 z3="-0.499254"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.745593"
                                 y3="1.484757"
                                 z3="-0.018342"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.744138"
                                 y3="-1.477192"
                                 z3="-0.001335"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.327052"
                                 y3="-0.041956"
                                 z3="1.985737"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.41534"
                                 y3="3.44915"
                                 z3="-1.625071"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.449822"
                                 y3="-3.493451"
                                 z3="-1.582778"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.797634"
                                 y3="-0.013427"
                                 z3="-2.464028"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.499855"
                                 y3="-0.024768"
                                 z3="0.356526"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.113994"
                                 y3="3.51343"
                                 z3="1.072315"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.075042"
                                 y3="-3.475564"
                                 z3="1.102711"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.004666"
                                 y3="-0.002281"
                                 z3="-0.876244"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8366,-.0175,.4098;.2617,2.5223,-.2546;.2628,-2.523,-.2464;2.3396,-.0013,-.8985;-1.2247,1.4775,-.4446;-1.2135,-1.4802,-.4993;1.7456,1.4848,-.0183;1.7441,-1.4772,-.0013;-1.3271,-.042,1.9857;.4153,3.4491,-1.6251;.4498,-3.4935,-1.5828;1.7976,-.0134,-2.464;-3.4999,-.0248,.3565;.114,3.5134,1.0723;.075,-3.4756,1.1027;4.0047,-.0023,-.8762;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">37</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32352874</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00296928</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">0.00096089</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">0.00296928</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00096089</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01927313</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">0.00746271</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="V"
                                 id="a1"
                                 x3="-1.84126"
                                 y3="-0.014467"
                                 z3="0.406596"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.260682"
                                 y3="2.5172"
                                 z3="-0.251383"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.265095"
                                 y3="-2.521425"
                                 z3="-0.241868"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.346904"
                                 y3="-0.002693"
                                 z3="-0.906568"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.227635"
                                 y3="1.476125"
                                 z3="-0.448941"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.216594"
                                 y3="-1.482814"
                                 z3="-0.48728"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.748035"
                                 y3="1.482414"
                                 z3="-0.02689"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.751387"
                                 y3="-1.480582"
                                 z3="-0.011923"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.338428"
                                 y3="-0.030397"
                                 z3="1.985539"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.410323"
                                 y3="3.458244"
                                 z3="-1.613185"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.438335"
                                 y3="-3.497058"
                                 z3="-1.576533"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.808828"
                                 y3="-0.013171"
                                 z3="-2.47363"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.504892"
                                 y3="-0.021171"
                                 z3="0.343585"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.111463"
                                 y3="3.494156"
                                 z3="1.085465"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.0848"
                                 y3="-3.46729"
                                 z3="1.112678"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.011626"
                                 y3="-0.000541"
                                 z3="-0.879831"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8413,-.0145,.4066;.2607,2.5172,-.2514;.2651,-2.5214,-.2419;2.3469,-.0027,-.9066;-1.2276,1.4761,-.4489;-1.2166,-1.4828,-.4873;1.748,1.4824,-.0269;1.7514,-1.4806,-.0119;-1.3384,-.0304,1.9855;.4103,3.4582,-1.6132;.4383,-3.4971,-1.5765;1.8088,-.0132,-2.4736;-3.5049,-.0212,.3436;.1115,3.4942,1.0855;.0848,-3.4673,1.1127;4.0116,-.0005,-.8798;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32362025</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00110030</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">0.00045576</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">0.00110030</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00045576</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01545497</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">0.00544147</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="V"
                                 id="a1"
                                 x3="-1.839458"
                                 y3="-0.013139"
                                 z3="0.399911"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.260585"
                                 y3="2.514582"
                                 z3="-0.250067"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.266173"
                                 y3="-2.520378"
                                 z3="-0.237939"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.345968"
                                 y3="-0.00393"
                                 z3="-0.908033"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.227722"
                                 y3="1.474725"
                                 z3="-0.460685"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.216552"
                                 y3="-1.483319"
                                 z3="-0.486806"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.750692"
                                 y3="1.482139"
                                 z3="-0.027478"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.75621"
                                 y3="-1.484067"
                                 z3="-0.013798"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.334667"
                                 y3="-0.024045"
                                 z3="1.978398"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.413095"
                                 y3="3.470028"
                                 z3="-1.601648"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.435425"
                                 y3="-3.502114"
                                 z3="-1.568717"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.800998"
                                 y3="-0.012928"
                                 z3="-2.472874"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.50364"
                                 y3="-0.019708"
                                 z3="0.33841"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.104126"
                                 y3="3.478702"
                                 z3="1.094919"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.086603"
                                 y3="-3.460262"
                                 z3="1.120892"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.010834"
                                 y3="0.000246"
                                 z3="-0.888655"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8395,-.0131,.3999;.2606,2.5146,-.2501;.2662,-2.5204,-.2379;2.346,-.0039,-.908;-1.2277,1.4747,-.4607;-1.2166,-1.4833,-.4868;1.7507,1.4821,-.0275;1.7562,-1.4841,-.0138;-1.3347,-.024,1.9784;.4131,3.47,-1.6016;.4354,-3.5021,-1.5687;1.801,-.0129,-2.4729;-3.5036,-.0197,.3384;.1041,3.4787,1.0949;.0866,-3.4603,1.1209;4.0108,.0002,-.8887;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">39</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32359166</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00107724</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">0.00035253</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">0.00107724</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00035253</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00348630</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">0.00131669</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="V"
                                 id="a1"
                                 x3="-1.839737"
                                 y3="-0.012247"
                                 z3="0.399021"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="0.259762"
                                 y3="2.513522"
                                 z3="-0.250266"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="0.266186"
                                 y3="-2.520335"
                                 z3="-0.237439"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.34659"
                                 y3="-0.004476"
                                 z3="-0.907635"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.229286"
                                 y3="1.475086"
                                 z3="-0.463955"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.218029"
                                 y3="-1.484242"
                                 z3="-0.484584"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.750112"
                                 y3="1.481066"
                                 z3="-0.026889"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.756641"
                                 y3="-1.485023"
                                 z3="-0.01446"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.332691"
                                 y3="-0.020559"
                                 z3="1.976786"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.414174"
                                 y3="3.470631"
                                 z3="-1.600369"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.434241"
                                 y3="-3.500452"
                                 z3="-1.569474"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.801812"
                                 y3="-0.012752"
                                 z3="-2.472498"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.504125"
                                 y3="-0.018552"
                                 z3="0.34009"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.101864"
                                 y3="3.476854"
                                 z3="1.095051"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.089663"
                                 y3="-3.46211"
                                 z3="1.120548"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.011491"
                                 y3="0.000121"
                                 z3="-0.888095"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                        </bondArray>
                        <formula concise="O12V4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.75879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8397,-.0122,.399;.2598,2.5135,-.2503;.2662,-2.5203,-.2374;2.3466,-.0045,-.9076;-1.2293,1.4751,-.464;-1.218,-1.4842,-.4846;1.7501,1.4811,-.0269;1.7566,-1.485,-.0145;-1.3327,-.0206,1.9768;.4142,3.4706,-1.6004;.4342,-3.5005,-1.5695;1.8018,-.0128,-2.4725;-3.5041,-.0186,.3401;.1019,3.4769,1.0951;.0897,-3.4621,1.1205;4.0115,.0001,-.8881;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">40</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.32359708</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00091768</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">0.00034803</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">0.00091768</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034803</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00768242</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">0.00289615</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-4</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">V V V V O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="16">50.94396300 50.94396300 50.94396300 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400</array>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">1512.97</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">354.72</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">1961.73</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.086295</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="42">9.758 39.944 41.517 42.599 50.729 56.459 104.208 158.548 160.965 183.765 186.564 191.379 202.504 207.236 215.987 240.604 245.914 285.965 299.450 316.983 321.033 328.982 344.880 347.603 348.134 353.390 482.554 510.583 525.742 560.004 623.216 735.967 741.334 784.158 891.955 897.487 902.760 904.978 911.208 912.343 921.011 932.717</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="16">V V V V O O O O O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="2016">0.055 0.002 0.121 -0.070 0.001 -0.116 -0.068 -0.000 -0.118 0.045 -0.002 0.127 -0.091 0.002 0.016 -0.082 0.012 0.007 -0.093 0.001 0.029 -0.084 -0.009 0.028 0.322 0.000 0.035 -0.050 -0.185 -0.245 -0.051 0.179 -0.246 0.291 -0.003 0.041 0.046 -0.005 0.399 -0.063 0.186 -0.247 -0.070 -0.184 -0.244 0.042 0.004 0.387 -0.145 -0.004 0.088 -0.027 -0.016 0.008 -0.026 0.025 0.005 0.186 -0.004 -0.122 -0.055 -0.000 0.164 -0.041 0.023 0.120 0.005 -0.012 -0.239 0.012 0.011 -0.221 -0.330 -0.027 0.148 -0.222 0.035 0.021 -0.201 -0.040 0.031 0.539 -0.016 -0.247 -0.138 -0.009 -0.102 0.160 -0.071 0.070 0.127 0.097 0.075 0.181 0.002 0.245 -0.099 0.007 0.089 0.064 0.004 -0.015 0.088 0.012 -0.045 -0.022 -0.019 0.041 -0.038 0.091 0.288 0.133 0.099 0.101 -0.018 -0.076 0.148 0.140 -0.073 0.057 -0.412 -0.066 0.192 0.082 -0.297 -0.225 0.034 0.153 -0.156 -0.204 -0.005 0.107 -0.087 -0.084 -0.232 0.211 0.303 -0.211 0.079 -0.130 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               <formula convention="iupac:inchi"
                        inline="InChI=1/12O.4V/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;4/rA:16nVVVVOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-1.8397,-.0122,.399;.2598,2.5135,-.2503;.2662,-2.5203,-.2374;2.3466,-.0045,-.9076;-1.2293,1.4751,-.464;-1.218,-1.4842,-.4846;1.7501,1.4811,-.0269;1.7566,-1.485,-.0145;-1.3327,-.0206,1.9768;.4142,3.4706,-1.6004;.4342,-3.5005,-1.5695;1.8018,-.0128,-2.4725;-3.5041,-.0186,.3401;.1019,3.4769,1.0951;.0897,-3.4621,1.1205;4.0115,.0001,-.8881;/R:/0/N:9,13,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-6.344 -6.230 -6.228 -6.195 -5.917 -5.820 -5.591 -5.568 -5.561 -5.512 -2.332 -2.220 -1.944 -1.820 -1.819 -1.640 -1.444 -1.068 -0.967 -0.777</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="20">A A A A A A A A A A A A A A A A A A A A</array>
                  </list>
               </module>
               <module cmlx:templateRef="fit.test" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000025408</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00011345792919</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00005974236226</scalar>
               </module>
               <module cmlx:templateRef="mulliken" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">V V V V O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">1.7251 1.7227 1.7218 1.7239 -1.0188 -1.0182 -1.0188 -1.0188 -0.8322 -0.8559 -0.8564 -0.8306 -0.8671 -0.8557 -0.8549 -0.8661</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="16">1.9821 1.9890 1.9891 1.9826 1.9492 1.9495 1.9494 1.9494 1.9637 1.9621 1.9621 1.9639 1.9627 1.9622 1.9622 1.9628</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="16">6.2157 6.2171 6.2175 6.2158 5.0468 5.0457 5.0464 5.0464 4.8449 4.8707 4.8712 4.8431 4.8816 4.8704 4.8696 4.8804</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="16">3.0771 3.0712 3.0717 3.0777 0.0228 0.0230 0.0229 0.0229 0.0235 0.0231 0.0231 0.0236 0.0228 0.0231 0.0231 0.0229</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="16">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="16">V V V V O O O O O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="16">1.994734 1.998864 1.998448 1.993783 -1.051893 -1.050916 -1.051338 -1.051464 -0.964278 -0.973388 -0.973800 -0.963345 -0.980480 -0.972945 -0.972486 -0.979497</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="16">1.609703 1.613641 1.614023 1.609443 -0.871913 -0.872078 -0.872760 -0.874107 -0.848739 -0.872594 -0.873142 -0.847768 -0.885718 -0.872356 -0.871381 -0.884256</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="16">1.660357 1.689090 1.687167 1.659332 -0.914976 -0.912027 -0.914763 -0.915174 -0.857035 -0.886357 -0.887057 -0.856335 -0.891382 -0.886312 -0.885301 -0.889228</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.86244305 0.14888117 4.78048634</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">6.82045216</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.32720316 -0.05244745 28.86181110 -37.76830216 0.30489491 42.09550532</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-84.3759</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">132.8826</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-38.9667</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-128.4899</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-25.9124</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-144.8624</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep08-2020 04:57:13  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep08-2020 04:57:14  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep08-2020 04:57:14  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep08-2020 04:57:15  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP, 1s frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep08-2020 04:57:16  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-4</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.00290152</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.18359223</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17967050</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.28853345</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.30313970</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.30921302</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.31294936</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.31613396</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.31814625</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.31970387</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32049019</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32068140</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32069967</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32069591</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32073446</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32087116</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32117022</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32154863</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32144171</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32119566</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.31586155</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32084297</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32227916</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32083265</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32250207</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32271159</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32293619</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32300663</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32303049</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32301713</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32288046</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32308746</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32311582</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32317680</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32335212</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32346067</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32352874</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32362025</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32359166</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.32359708</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
