<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:a="http://www.iochem-bd.org/dictionary/adf/"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="adf.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">ADF</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">2019</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2019-04-25</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Mar18-2021 15:27:57</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="2.5665" y3="2.0771" z3="9.5508"/>
                  <atom elementType="V" id="a2" x3="4.4202" y3="4.8444" z3="9.0177"/>
                  <atom elementType="V"
                        id="a3"
                        x3="4.4718"
                        y3="8.6865"
                        z3="14.1729"/>
                  <atom elementType="O" id="a4" x3="4.6508" y3="5.4913" z3="7.5002"/>
                  <atom elementType="O" id="a5" x3="5.7644" y3="3.9821" z3="9.4615"/>
                  <atom elementType="O" id="a6" x3="0.9491" y3="1.8064" z3="9.2549"/>
                  <atom elementType="O" id="a7" x3="3.4740" y3="0.9624" z3="8.7222"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.0746"
                        y3="6.1776"
                        z3="10.2198"/>
                  <atom elementType="O"
                        id="a9"
                        x3="5.3433"
                        y3="10.0787"
                        z3="13.9073"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.1522"
                        y3="7.8653"
                        z3="15.6517"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.8724"
                        y3="9.0730"
                        z3="14.3883"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.9477"
                        y3="3.7707"
                        z3="8.9669"/>
                  <atom elementType="O"
                        id="a13"
                        x3="2.8624"
                        y3="1.9676"
                        z3="11.3392"/>
                  <atom elementType="V"
                        id="a14"
                        x3="2.6437"
                        y3="1.0349"
                        z3="15.8933"/>
                  <atom elementType="V"
                        id="a15"
                        x3="2.7119"
                        y3="4.3176"
                        z3="16.7780"/>
                  <atom elementType="V"
                        id="a16"
                        x3="4.6318"
                        y3="7.1220"
                        z3="17.2374"/>
                  <atom elementType="O"
                        id="a17"
                        x3="1.8083"
                        y3="4.3411"
                        z3="18.1736"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.7800"
                        y3="4.8404"
                        z3="15.5100"/>
                  <atom elementType="O"
                        id="a19"
                        x3="3.6870"
                        y3="-0.1720"
                        z3="16.3654"/>
                  <atom elementType="O"
                        id="a20"
                        x3="1.1476"
                        y3="0.7798"
                        z3="16.5730"/>
                  <atom elementType="O"
                        id="a21"
                        x3="4.1921"
                        y3="5.3748"
                        z3="16.9748"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.3648"
                        y3="7.9618"
                        z3="17.8984"/>
                  <atom elementType="O"
                        id="a23"
                        x3="3.3247"
                        y3="2.6257"
                        z3="16.4655"/>
                  <atom elementType="O"
                        id="a24"
                        x3="5.9366"
                        y3="7.1772"
                        z3="18.2740"/>
                  <atom elementType="V"
                        id="a25"
                        x3="3.5977"
                        y3="0.9633"
                        z3="12.6727"/>
                  <atom elementType="O"
                        id="a26"
                        x3="3.7967"
                        y3="-0.6112"
                        z3="12.1786"/>
                  <atom elementType="O"
                        id="a27"
                        x3="5.0674"
                        y3="1.5962"
                        z3="13.1118"/>
                  <atom elementType="O"
                        id="a28"
                        x3="2.4340"
                        y3="1.0146"
                        z3="14.0809"/>
                  <atom elementType="V"
                        id="a29"
                        x3="4.8592"
                        y3="7.6516"
                        z3="10.9493"/>
                  <atom elementType="O"
                        id="a30"
                        x3="4.1035"
                        y3="9.0112"
                        z3="10.3607"/>
                  <atom elementType="O"
                        id="a31"
                        x3="6.4751"
                        y3="7.7059"
                        z3="10.5635"/>
                  <atom elementType="O"
                        id="a32"
                        x3="4.6519"
                        y3="7.5421"
                        z3="12.7598"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
               </bondArray>
               <formula concise="O24V8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">791.5176000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.5665,2.0771,9.5508;4.4202,4.8444,9.0177;4.4718,8.6865,14.1729;4.6508,5.4913,7.5002;5.7644,3.9821,9.4615;.9491,1.8064,9.2549;3.474,.9624,8.7222;4.0746,6.1776,10.2198;5.3433,10.0787,13.9073;5.1522,7.8653,15.6517;2.8724,9.073,14.3883;2.9477,3.7707,8.9669;2.8624,1.9676,11.3392;2.6437,1.0349,15.8933;2.7119,4.3176,16.778;4.6318,7.122,17.2374;1.8083,4.3411,18.1736;1.78,4.8404,15.51;3.687,-.172,16.3654;1.1476,.7798,16.573;4.1921,5.3748,16.9748;3.3648,7.9618,17.8984;3.3247,2.6257,16.4655;5.9366,7.1772,18.274;3.5977,.9633,12.6727;3.7967,-.6112,12.1786;5.0674,1.5962,13.1118;2.434,1.0146,14.0809;4.8592,7.6516,10.9493;4.1035,9.0112,10.3607;6.4751,7.7059,10.5635;4.6519,7.5421,12.7598;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="1786" startLine="1784">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="1790" startLine="1788">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="1799" startLine="1792">
                     <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">Mar18-2021 15:27:55</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">Mar18-2021 15:27:56</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">-10.62737376</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00061644</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">0.00016290</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">0.00061644</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00016290</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01875814</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">0.00498029</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="2.570079"
                                 y3="2.072823"
                                 z3="9.546965"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.4217"
                                 y3="4.842356"
                                 z3="9.024536"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.4728"
                                 y3="8.688516"
                                 z3="14.175714"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.657699"
                                 y3="5.490944"
                                 z3="7.508592"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.764497"
                                 y3="3.979997"
                                 z3="9.472312"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.954299"
                                 y3="1.798629"
                                 z3="9.245813"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.483109"
                                 y3="0.961448"
                                 z3="8.720077"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.071422"
                                 y3="6.174109"
                                 z3="10.226955"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.341596"
                                 y3="10.082256"
                                 z3="13.909622"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.156876"
                                 y3="7.866974"
                                 z3="15.652746"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.872982"
                                 y3="9.071634"
                                 z3="14.39413"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.950013"
                                 y3="3.767955"
                                 z3="8.966941"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.86092"
                                 y3="1.962458"
                                 z3="11.336258"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.640267"
                                 y3="1.037149"
                                 z3="15.891694"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.713633"
                                 y3="4.32143"
                                 z3="16.772039"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.638796"
                                 y3="7.121182"
                                 z3="17.237838"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.807208"
                                 y3="4.347337"
                                 z3="18.165766"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.785623"
                                 y3="4.846311"
                                 z3="15.502086"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.680963"
                                 y3="-0.170642"
                                 z3="16.367102"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.143247"
                                 y3="0.786331"
                                 z3="16.571133"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.19567"
                                 y3="5.375332"
                                 z3="16.972081"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.37441"
                                 y3="7.961558"
                                 z3="17.903267"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.323182"
                                 y3="2.627966"
                                 z3="16.461616"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.946001"
                                 y3="7.172177"
                                 z3="18.271734"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.59507"
                                 y3="0.959692"
                                 z3="12.6714"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.793148"
                                 y3="-0.615956"
                                 z3="12.180623"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.064628"
                                 y3="1.59324"
                                 z3="13.10998"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.430977"
                                 y3="1.01394"
                                 z3="14.079226"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.850544"
                                 y3="7.653719"
                                 z3="10.951014"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.084788"
                                 y3="9.008674"
                                 z3="10.3648"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.464156"
                                 y3="7.716085"
                                 z3="10.557257"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.653136"
                                 y3="7.544357"
                                 z3="12.762518"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.5701,2.0728,9.547;4.4217,4.8424,9.0245;4.4728,8.6885,14.1757;4.6577,5.4909,7.5086;5.7645,3.98,9.4723;.9543,1.7986,9.2458;3.4831,.9614,8.7201;4.0714,6.1741,10.227;5.3416,10.0823,13.9096;5.1569,7.867,15.6527;2.873,9.0716,14.3941;2.95,3.768,8.9669;2.8609,1.9625,11.3363;2.6403,1.0371,15.8917;2.7136,4.3214,16.772;4.6388,7.1212,17.2378;1.8072,4.3473,18.1658;1.7856,4.8463,15.5021;3.681,-.1706,16.3671;1.1432,.7863,16.5711;4.1957,5.3753,16.9721;3.3744,7.9616,17.9033;3.3232,2.628,16.4616;5.946,7.1722,18.2717;3.5951,.9597,12.6714;3.7931,-.616,12.1806;5.0646,1.5932,13.11;2.431,1.0139,14.0792;4.8505,7.6537,10.951;4.0848,9.0087,10.3648;6.4642,7.7161,10.5573;4.6531,7.5444,12.7625;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62735618</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00060723</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">0.00015219</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">0.00060723</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00015219</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30858302</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">0.08213543</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="2.63753"
                                 y3="2.004988"
                                 z3="9.48661"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.444957"
                                 y3="4.81188"
                                 z3="9.132694"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.489399"
                                 y3="8.717931"
                                 z3="14.221804"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.759771"
                                 y3="5.49355"
                                 z3="7.645539"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.767395"
                                 y3="3.949152"
                                 z3="9.636416"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.051759"
                                 y3="1.673753"
                                 z3="9.099132"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.639556"
                                 y3="0.949389"
                                 z3="8.691047"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.020713"
                                 y3="6.113801"
                                 z3="10.344541"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.315702"
                                 y3="10.13502"
                                 z3="13.946126"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.234321"
                                 y3="7.891133"
                                 z3="15.666951"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.885763"
                                 y3="9.050641"
                                 z3="14.491244"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.990673"
                                 y3="3.724782"
                                 z3="8.968614"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.844111"
                                 y3="1.880544"
                                 z3="11.288185"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.577947"
                                 y3="1.077755"
                                 z3="15.863902"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.742938"
                                 y3="4.385776"
                                 z3="16.675385"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.755647"
                                 y3="7.105027"
                                 z3="17.241929"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.791792"
                                 y3="4.454459"
                                 z3="18.038094"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.880338"
                                 y3="4.943407"
                                 z3="15.373615"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.573283"
                                 y3="-0.145227"
                                 z3="16.393611"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.066743"
                                 y3="0.899648"
                                 z3="16.534852"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.253664"
                                 y3="5.383507"
                                 z3="16.925926"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.537374"
                                 y3="7.953696"
                                 z3="17.97958"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.294508"
                                 y3="2.666614"
                                 z3="16.399136"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.10085"
                                 y3="7.086143"
                                 z3="18.227157"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.554469"
                                 y3="0.905429"
                                 z3="12.652691"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.737847"
                                 y3="-0.688939"
                                 z3="12.217268"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.021951"
                                 y3="1.547322"
                                 z3="13.087257"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.380955"
                                 y3="1.008083"
                                 z3="14.050425"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.702103"
                                 y3="7.678327"
                                 z3="10.983808"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.776205"
                                 y3="8.950452"
                                 z3="10.44471"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.267008"
                                 y3="7.87173"
                                 z3="10.461047"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.666168"
                                 y3="7.58021"
                                 z3="12.804537"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.6375,2.005,9.4866;4.445,4.8119,9.1327;4.4894,8.7179,14.2218;4.7598,5.4935,7.6455;5.7674,3.9492,9.6364;1.0518,1.6738,9.0991;3.6396,.9494,8.691;4.0207,6.1138,10.3445;5.3157,10.135,13.9461;5.2343,7.8911,15.667;2.8858,9.0506,14.4912;2.9907,3.7248,8.9686;2.8441,1.8805,11.2882;2.5779,1.0778,15.8639;2.7429,4.3858,16.6754;4.7556,7.105,17.2419;1.7918,4.4545,18.0381;1.8803,4.9434,15.3736;3.5733,-.1452,16.3936;1.0667,.8996,16.5349;4.2537,5.3835,16.9259;3.5374,7.9537,17.9796;3.2945,2.6666,16.3991;6.1009,7.0861,18.2272;3.5545,.9054,12.6527;3.7378,-.6889,12.2173;5.022,1.5473,13.0873;2.381,1.0081,14.0504;4.7021,7.6783,10.9838;3.7762,8.9505,10.4447;6.267,7.8717,10.461;4.6662,7.5802,12.8045;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62643774</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00457706</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">0.00133482</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">0.00457706</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00133482</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04139169</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">0.01919938</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="2.62428"
                                 y3="2.026276"
                                 z3="9.512035"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.447616"
                                 y3="4.822418"
                                 z3="9.115118"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.495006"
                                 y3="8.718591"
                                 z3="14.20661"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.740085"
                                 y3="5.494035"
                                 z3="7.61933"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.774135"
                                 y3="3.955981"
                                 z3="9.601484"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.031974"
                                 y3="1.710615"
                                 z3="9.136616"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.605463"
                                 y3="0.957873"
                                 z3="8.707162"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.048885"
                                 y3="6.132359"
                                 z3="10.327324"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.325286"
                                 y3="10.136955"
                                 z3="13.947435"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.21917"
                                 y3="7.891107"
                                 z3="15.662109"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.888847"
                                 y3="9.055511"
                                 z3="14.452126"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.984655"
                                 y3="3.74178"
                                 z3="8.98268"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.840741"
                                 y3="1.892818"
                                 z3="11.311243"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.589985"
                                 y3="1.059109"
                                 z3="15.878148"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.732212"
                                 y3="4.364336"
                                 z3="16.691043"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.72603"
                                 y3="7.103432"
                                 z3="17.233066"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.789278"
                                 y3="4.426269"
                                 z3="18.059556"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.855632"
                                 y3="4.909473"
                                 z3="15.393556"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.598948"
                                 y3="-0.158099"
                                 z3="16.396179"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.0834"
                                 y3="0.864137"
                                 z3="16.554771"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.236064"
                                 y3="5.376616"
                                 z3="16.927862"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.49903"
                                 y3="7.949349"
                                 z3="17.959453"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.298954"
                                 y3="2.651154"
                                 z3="16.411444"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.062349"
                                 y3="7.093999"
                                 z3="18.230543"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.556148"
                                 y3="0.903961"
                                 z3="12.663891"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.735289"
                                 y3="-0.685382"
                                 z3="12.208463"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.028673"
                                 y3="1.531934"
                                 z3="13.100048"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.386834"
                                 y3="0.995523"
                                 z3="14.06568"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.740798"
                                 y3="7.694168"
                                 z3="10.963352"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.816832"
                                 y3="8.968145"
                                 z3="10.424663"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.3084"
                                 y3="7.885042"
                                 z3="10.446759"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.692439"
                                 y3="7.5905"
                                 z3="12.784084"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.6243,2.0263,9.512;4.4476,4.8224,9.1151;4.495,8.7186,14.2066;4.7401,5.494,7.6193;5.7741,3.956,9.6015;1.032,1.7106,9.1366;3.6055,.9579,8.7072;4.0489,6.1324,10.3273;5.3253,10.137,13.9474;5.2192,7.8911,15.6621;2.8888,9.0555,14.4521;2.9847,3.7418,8.9827;2.8407,1.8928,11.3112;2.59,1.0591,15.8781;2.7322,4.3643,16.691;4.726,7.1034,17.2331;1.7893,4.4263,18.0596;1.8556,4.9095,15.3936;3.5989,-.1581,16.3962;1.0834,.8641,16.5548;4.2361,5.3766,16.9279;3.499,7.9493,17.9595;3.299,2.6512,16.4114;6.0623,7.094,18.2305;3.5561,.904,12.6639;3.7353,-.6854,12.2085;5.0287,1.5319,13.1;2.3868,.9955,14.0657;4.7408,7.6942,10.9634;3.8168,8.9681,10.4247;6.3084,7.885,10.4468;4.6924,7.5905,12.7841;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62684258</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00249236</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">0.00077298</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">0.00249236</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00077298</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09176633</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">0.02731089</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="2.603891"
                                 y3="2.049058"
                                 z3="9.5328"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.441197"
                                 y3="4.833444"
                                 z3="9.077199"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.494919"
                                 y3="8.70807"
                                 z3="14.190101"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.704828"
                                 y3="5.494052"
                                 z3="7.571538"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.775171"
                                 y3="3.966697"
                                 z3="9.543037"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.002758"
                                 y3="1.750758"
                                 z3="9.180831"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.559267"
                                 y3="0.962799"
                                 z3="8.720743"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.070104"
                                 y3="6.151854"
                                 z3="10.288715"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.337516"
                                 y3="10.120836"
                                 z3="13.938775"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.19553"
                                 y3="7.881946"
                                 z3="15.657498"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.888665"
                                 y3="9.058917"
                                 z3="14.413381"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.971989"
                                 y3="3.757022"
                                 z3="8.983297"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.841542"
                                 y3="1.91968"
                                 z3="11.329231"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.608383"
                                 y3="1.04296"
                                 z3="15.890225"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.718491"
                                 y3="4.340604"
                                 z3="16.727469"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.686827"
                                 y3="7.106326"
                                 z3="17.230836"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.794711"
                                 y3="4.387886"
                                 z3="18.109249"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.815866"
                                 y3="4.874466"
                                 z3="15.443092"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.635359"
                                 y3="-0.167546"
                                 z3="16.388668"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.107595"
                                 y3="0.820512"
                                 z3="16.57127"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.213556"
                                 y3="5.372129"
                                 z3="16.942128"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.444659"
                                 y3="7.951576"
                                 z3="17.931638"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.305196"
                                 y3="2.636559"
                                 z3="16.433598"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.009638"
                                 y3="7.117512"
                                 z3="18.24576"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.56661"
                                 y3="0.923411"
                                 z3="12.672906"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.754995"
                                 y3="-0.658586"
                                 z3="12.197216"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.038506"
                                 y3="1.551558"
                                 z3="13.110853"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.400267"
                                 y3="0.994276"
                                 z3="14.078128"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.791294"
                                 y3="7.690838"
                                 z3="10.94713"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.908599"
                                 y3="8.988611"
                                 z3="10.396656"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.373365"
                                 y3="7.849597"
                                 z3="10.463239"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.702147"
                                 y3="7.582161"
                                 z3="12.766627"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.6039,2.0491,9.5328;4.4412,4.8334,9.0772;4.4949,8.7081,14.1901;4.7048,5.4941,7.5715;5.7752,3.9667,9.543;1.0028,1.7508,9.1808;3.5593,.9628,8.7207;4.0701,6.1519,10.2887;5.3375,10.1208,13.9388;5.1955,7.8819,15.6575;2.8887,9.0589,14.4134;2.972,3.757,8.9833;2.8415,1.9197,11.3292;2.6084,1.043,15.8902;2.7185,4.3406,16.7275;4.6868,7.1063,17.2308;1.7947,4.3879,18.1092;1.8159,4.8745,15.4431;3.6354,-.1675,16.3887;1.1076,.8205,16.5713;4.2136,5.3721,16.9421;3.4447,7.9516,17.9316;3.3052,2.6366,16.4336;6.0096,7.1175,18.2458;3.5666,.9234,12.6729;3.755,-.6586,12.1972;5.0385,1.5516,13.1109;2.4003,.9943,14.0781;4.7913,7.6908,10.9471;3.9086,8.9886,10.3967;6.3734,7.8496,10.4632;4.7021,7.5822,12.7666;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62722690</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00111445</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">0.00030209</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">0.00111445</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00030209</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02765837</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">0.00649168</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="2.603922"
                                 y3="2.0494"
                                 z3="9.53109"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.438537"
                                 y3="4.833789"
                                 z3="9.066465"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.495136"
                                 y3="8.69846"
                                 z3="14.189058"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.694637"
                                 y3="5.497567"
                                 z3="7.560968"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.77538"
                                 y3="3.967203"
                                 z3="9.524604"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.003848"
                                 y3="1.747453"
                                 z3="9.177371"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.562603"
                                 y3="0.962541"
                                 z3="8.723835"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.072035"
                                 y3="6.148692"
                                 z3="10.283023"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.332434"
                                 y3="10.114488"
                                 z3="13.938204"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.19591"
                                 y3="7.876407"
                                 z3="15.658456"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.887095"
                                 y3="9.04305"
                                 z3="14.409038"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.969641"
                                 y3="3.756612"
                                 z3="8.977712"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.838918"
                                 y3="1.926158"
                                 z3="11.328339"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.60562"
                                 y3="1.044338"
                                 z3="15.890711"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.714618"
                                 y3="4.340338"
                                 z3="16.737362"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.686931"
                                 y3="7.105042"
                                 z3="17.23402"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.796141"
                                 y3="4.385335"
                                 z3="18.122694"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.806906"
                                 y3="4.876033"
                                 z3="15.457259"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.633552"
                                 y3="-0.166106"
                                 z3="16.387185"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.104439"
                                 y3="0.818393"
                                 z3="16.569689"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.210847"
                                 y3="5.371414"
                                 z3="16.947059"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.445689"
                                 y3="7.953531"
                                 z3="17.932511"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.301094"
                                 y3="2.637092"
                                 z3="16.438177"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.009545"
                                 y3="7.116276"
                                 z3="18.249084"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.569661"
                                 y3="0.937679"
                                 z3="12.675003"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.772846"
                                 y3="-0.642592"
                                 z3="12.200009"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.035173"
                                 y3="1.579216"
                                 z3="13.11511"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.400188"
                                 y3="0.998856"
                                 z3="14.07814"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.796329"
                                 y3="7.684019"
                                 z3="10.945983"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.916681"
                                 y3="8.984861"
                                 z3="10.398141"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.378668"
                                 y3="7.840869"
                                 z3="10.462063"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.708415"
                                 y3="7.57357"
                                 z3="12.765468"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.6039,2.0494,9.5311;4.4385,4.8338,9.0665;4.4951,8.6985,14.1891;4.6946,5.4976,7.561;5.7754,3.9672,9.5246;1.0038,1.7475,9.1774;3.5626,.9625,8.7238;4.072,6.1487,10.283;5.3324,10.1145,13.9382;5.1959,7.8764,15.6585;2.8871,9.043,14.409;2.9696,3.7566,8.9777;2.8389,1.9262,11.3283;2.6056,1.0443,15.8907;2.7146,4.3403,16.7374;4.6869,7.105,17.234;1.7961,4.3853,18.1227;1.8069,4.876,15.4573;3.6336,-.1661,16.3872;1.1044,.8184,16.5697;4.2108,5.3714,16.9471;3.4457,7.9535,17.9325;3.3011,2.6371,16.4382;6.0095,7.1163,18.2491;3.5697,.9377,12.675;3.7728,-.6426,12.2;5.0352,1.5792,13.1151;2.4002,.9989,14.0781;4.7963,7.684,10.946;3.9167,8.9849,10.3981;6.3787,7.8409,10.4621;4.7084,7.5736,12.7655;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62714957</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00083893</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">0.00022799</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">0.00083893</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00022799</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04383138</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">0.01170301</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="2.617857"
                                 y3="2.040161"
                                 z3="9.52389"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.440279"
                                 y3="4.833011"
                                 z3="9.070155"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.502102"
                                 y3="8.694959"
                                 z3="14.193317"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.692362"
                                 y3="5.505699"
                                 z3="7.567992"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.780651"
                                 y3="3.968638"
                                 z3="9.522352"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.02415"
                                 y3="1.725596"
                                 z3="9.152679"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.593714"
                                 y3="0.961687"
                                 z3="8.726336"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.070892"
                                 y3="6.13902"
                                 z3="10.295285"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.325586"
                                 y3="10.119885"
                                 z3="13.946811"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.209374"
                                 y3="7.874973"
                                 z3="15.66064"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.89053"
                                 y3="9.02233"
                                 z3="14.413165"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.975077"
                                 y3="3.751117"
                                 z3="8.976441"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.833404"
                                 y3="1.917584"
                                 z3="11.323832"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.591274"
                                 y3="1.049965"
                                 z3="15.88907"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.712504"
                                 y3="4.348105"
                                 z3="16.734664"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.703304"
                                 y3="7.100466"
                                 z3="17.235725"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.796787"
                                 y3="4.396394"
                                 z3="18.121751"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.8047"
                                 y3="4.889658"
                                 z3="15.457058"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.613921"
                                 y3="-0.162292"
                                 z3="16.391843"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.0876"
                                 y3="0.83107"
                                 z3="16.564796"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.214122"
                                 y3="5.371695"
                                 z3="16.94235"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.470846"
                                 y3="7.954709"
                                 z3="17.942804"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.290119"
                                 y3="2.642117"
                                 z3="16.433772"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.030519"
                                 y3="7.098957"
                                 z3="18.244782"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.564902"
                                 y3="0.938172"
                                 z3="12.676776"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.776951"
                                 y3="-0.642924"
                                 z3="12.208594"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.025497"
                                 y3="1.58881"
                                 z3="13.119449"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.390442"
                                 y3="0.998944"
                                 z3="14.075935"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.780877"
                                 y3="7.685933"
                                 z3="10.946165"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.87285"
                                 y3="8.97322"
                                 z3="10.412972"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.35237"
                                 y3="7.866183"
                                 z3="10.435628"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.727878"
                                 y3="7.576141"
                                 z3="12.766806"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.6179,2.0402,9.5239;4.4403,4.833,9.0702;4.5021,8.695,14.1933;4.6924,5.5057,7.568;5.7807,3.9686,9.5224;1.0241,1.7256,9.1527;3.5937,.9617,8.7263;4.0709,6.139,10.2953;5.3256,10.1199,13.9468;5.2094,7.875,15.6606;2.8905,9.0223,14.4132;2.9751,3.7511,8.9764;2.8334,1.9176,11.3238;2.5913,1.05,15.8891;2.7125,4.3481,16.7347;4.7033,7.1005,17.2357;1.7968,4.3964,18.1218;1.8047,4.8897,15.4571;3.6139,-.1623,16.3918;1.0876,.8311,16.5648;4.2141,5.3717,16.9424;3.4708,7.9547,17.9428;3.2901,2.6421,16.4338;6.0305,7.099,18.2448;3.5649,.9382,12.6768;3.777,-.6429,12.2086;5.0255,1.5888,13.1194;2.3904,.9989,14.0759;4.7809,7.6859,10.9462;3.8729,8.9732,10.413;6.3524,7.8662,10.4356;4.7279,7.5761,12.7668;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62710464</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00070444</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">0.00022862</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">0.00070444</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00022862</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10137805</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">0.02968280</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="2.656294"
                                 y3="2.021953"
                                 z3="9.515886"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.446004"
                                 y3="4.83752"
                                 z3="9.072426"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.518783"
                                 y3="8.685419"
                                 z3="14.198194"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.675697"
                                 y3="5.529127"
                                 z3="7.575498"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.799836"
                                 y3="3.982372"
                                 z3="9.502176"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.079834"
                                 y3="1.676537"
                                 z3="9.100357"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.673498"
                                 y3="0.962746"
                                 z3="8.745292"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.076282"
                                 y3="6.123884"
                                 z3="10.317785"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.303147"
                                 y3="10.135892"
                                 z3="13.971461"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.241111"
                                 y3="7.867341"
                                 z3="15.658866"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.897902"
                                 y3="8.96432"
                                 z3="14.41383"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.99137"
                                 y3="3.740982"
                                 z3="8.978777"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.820493"
                                 y3="1.900308"
                                 z3="11.321574"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.549597"
                                 y3="1.057986"
                                 z3="15.890315"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.703873"
                                 y3="4.360498"
                                 z3="16.733153"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.742633"
                                 y3="7.082368"
                                 z3="17.232016"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.802258"
                                 y3="4.419436"
                                 z3="18.128974"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.789514"
                                 y3="4.913092"
                                 z3="15.464931"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.558856"
                                 y3="-0.159719"
                                 z3="16.406872"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.039271"
                                 y3="0.855737"
                                 z3="16.556206"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.21948"
                                 y3="5.366389"
                                 z3="16.925531"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.534488"
                                 y3="7.950777"
                                 z3="17.963514"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.258271"
                                 y3="2.647614"
                                 z3="16.428306"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.082117"
                                 y3="7.047362"
                                 z3="18.223995"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.552858"
                                 y3="0.941634"
                                 z3="12.689424"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.790301"
                                 y3="-0.639472"
                                 z3="12.234042"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.999886"
                                 y3="1.614011"
                                 z3="13.143105"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.362686"
                                 y3="0.996652"
                                 z3="14.075742"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.750363"
                                 y3="7.698618"
                                 z3="10.938633"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.771472"
                                 y3="8.949239"
                                 z3="10.445316"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.291051"
                                 y3="7.938553"
                                 z3="10.36226"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.784214"
                                 y3="7.590808"
                                 z3="12.759377"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.6563,2.022,9.5159;4.446,4.8375,9.0724;4.5188,8.6854,14.1982;4.6757,5.5291,7.5755;5.7998,3.9824,9.5022;1.0798,1.6765,9.1004;3.6735,.9627,8.7453;4.0763,6.1239,10.3178;5.3031,10.1359,13.9715;5.2411,7.8673,15.6589;2.8979,8.9643,14.4138;2.9914,3.741,8.9788;2.8205,1.9003,11.3216;2.5496,1.058,15.8903;2.7039,4.3605,16.7332;4.7426,7.0824,17.232;1.8023,4.4194,18.129;1.7895,4.9131,15.4649;3.5589,-.1597,16.4069;1.0393,.8557,16.5562;4.2195,5.3664,16.9255;3.5345,7.9508,17.9635;3.2583,2.6476,16.4283;6.0821,7.0474,18.224;3.5529,.9416,12.6894;3.7903,-.6395,12.234;4.9999,1.614,13.1431;2.3627,.9967,14.0757;4.7504,7.6986,10.9386;3.7715,8.9492,10.4453;6.2911,7.9386,10.3623;4.7842,7.5908,12.7594;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62705903</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00141892</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">0.00029608</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">0.00141892</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00029608</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05244508</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">0.01635725</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="2.67355"
                                 y3="2.018116"
                                 z3="9.52364"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.451533"
                                 y3="4.843435"
                                 z3="9.074163"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.531278"
                                 y3="8.682824"
                                 z3="14.196782"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.663964"
                                 y3="5.540029"
                                 z3="7.577217"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.81415"
                                 y3="3.995232"
                                 z3="9.490547"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.104204"
                                 y3="1.663781"
                                 z3="9.088508"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.705022"
                                 y3="0.964546"
                                 z3="8.764759"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.084995"
                                 y3="6.123225"
                                 z3="10.326843"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.294325"
                                 y3="10.147966"
                                 z3="13.989193"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.257642"
                                 y3="7.860978"
                                 z3="15.653082"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.905544"
                                 y3="8.934914"
                                 z3="14.40547"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.001571"
                                 y3="3.739678"
                                 z3="8.989461"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.814105"
                                 y3="1.894328"
                                 z3="11.331121"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.527401"
                                 y3="1.054316"
                                 z3="15.89658"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.695677"
                                 y3="4.361049"
                                 z3="16.72688"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.759241"
                                 y3="7.067856"
                                 z3="17.222958"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.796846"
                                 y3="4.432271"
                                 z3="18.123826"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.78192"
                                 y3="4.912219"
                                 z3="15.457559"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.530784"
                                 y3="-0.165192"
                                 z3="16.420607"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.013005"
                                 y3="0.858408"
                                 z3="16.55504"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.217713"
                                 y3="5.359168"
                                 z3="16.909837"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.564614"
                                 y3="7.944228"
                                 z3="17.967116"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.239241"
                                 y3="2.643618"
                                 z3="16.429454"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.103417"
                                 y3="7.012669"
                                 z3="18.207528"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.549716"
                                 y3="0.942239"
                                 z3="12.702465"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.800953"
                                 y3="-0.636632"
                                 z3="12.247095"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.990281"
                                 y3="1.623176"
                                 z3="13.163201"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.350316"
                                 y3="0.989366"
                                 z3="14.081218"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.738804"
                                 y3="7.713584"
                                 z3="10.928889"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.719027"
                                 y3="8.941087"
                                 z3="10.461172"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.258687"
                                 y3="7.98917"
                                 z3="10.313776"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.823914"
                                 y3="7.608331"
                                 z3="12.747849"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.6736,2.0181,9.5236;4.4515,4.8434,9.0742;4.5313,8.6828,14.1968;4.664,5.54,7.5772;5.8141,3.9952,9.4905;1.1042,1.6638,9.0885;3.705,.9645,8.7648;4.085,6.1232,10.3268;5.2943,10.148,13.9892;5.2576,7.861,15.6531;2.9055,8.9349,14.4055;3.0016,3.7397,8.9895;2.8141,1.8943,11.3311;2.5274,1.0543,15.8966;2.6957,4.361,16.7269;4.7592,7.0679,17.223;1.7968,4.4323,18.1238;1.7819,4.9122,15.4576;3.5308,-.1652,16.4206;1.013,.8584,16.555;4.2177,5.3592,16.9098;3.5646,7.9442,17.9671;3.2392,2.6436,16.4295;6.1034,7.0127,18.2075;3.5497,.9422,12.7025;3.801,-.6366,12.2471;4.9903,1.6232,13.1632;2.3503,.9894,14.0812;4.7388,7.7136,10.9289;3.719,8.9411,10.4612;6.2587,7.9892,10.3138;4.8239,7.6083,12.7478;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62708461</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00139244</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">0.00031634</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">0.00139244</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00031634</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06039869</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">0.02084818</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="2.65143"
                                 y3="2.039861"
                                 z3="9.55263"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.454503"
                                 y3="4.853716"
                                 z3="9.063447"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.526062"
                                 y3="8.686477"
                                 z3="14.183049"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.658724"
                                 y3="5.530311"
                                 z3="7.556251"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.819623"
                                 y3="4.011172"
                                 z3="9.483894"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.068194"
                                 y3="1.715878"
                                 z3="9.144648"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.648972"
                                 y3="0.964169"
                                 z3="8.779066"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.092924"
                                 y3="6.150864"
                                 z3="10.298788"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.300169"
                                 y3="10.1479"
                                 z3="13.98598"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.239087"
                                 y3="7.855724"
                                 z3="15.640414"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.901517"
                                 y3="8.951135"
                                 z3="14.380881"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.001601"
                                 y3="3.752656"
                                 z3="9.004638"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.820952"
                                 y3="1.91551"
                                 z3="11.357167"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.54349"
                                 y3="1.033176"
                                 z3="15.911056"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.69118"
                                 y3="4.338715"
                                 z3="16.730358"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.730557"
                                 y3="7.066584"
                                 z3="17.209592"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.787322"
                                 y3="4.419559"
                                 z3="18.123252"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.778111"
                                 y3="4.866318"
                                 z3="15.450585"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.554985"
                                 y3="-0.184321"
                                 z3="16.42511"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.030253"
                                 y3="0.822078"
                                 z3="16.567714"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.204603"
                                 y3="5.351848"
                                 z3="16.904168"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.525894"
                                 y3="7.938961"
                                 z3="17.941898"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.247606"
                                 y3="2.622799"
                                 z3="16.450863"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.067373"
                                 y3="7.023962"
                                 z3="18.204788"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.560844"
                                 y3="0.941735"
                                 z3="12.712321"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.79879"
                                 y3="-0.632309"
                                 z3="12.234029"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.011456"
                                 y3="1.601976"
                                 z3="13.171824"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.366685"
                                 y3="0.982361"
                                 z3="14.09562"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.770596"
                                 y3="7.725731"
                                 z3="10.9149"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.779426"
                                 y3="8.972616"
                                 z3="10.436709"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.304061"
                                 y3="7.979094"
                                 z3="10.323726"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.826451"
                                 y3="7.613728"
                                 z3="12.734467"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.6514,2.0399,9.5526;4.4545,4.8537,9.0634;4.5261,8.6865,14.183;4.6587,5.5303,7.5563;5.8196,4.0112,9.4839;1.0682,1.7159,9.1446;3.649,.9642,8.7791;4.0929,6.1509,10.2988;5.3002,10.1479,13.986;5.2391,7.8557,15.6404;2.9015,8.9511,14.3809;3.0016,3.7527,9.0046;2.821,1.9155,11.3572;2.5435,1.0332,15.9111;2.6912,4.3387,16.7304;4.7306,7.0666,17.2096;1.7873,4.4196,18.1233;1.7781,4.8663,15.4506;3.555,-.1843,16.4251;1.0303,.8221,16.5677;4.2046,5.3518,16.9042;3.5259,7.939,17.9419;3.2476,2.6228,16.4509;6.0674,7.024,18.2048;3.5608,.9417,12.7123;3.7988,-.6323,12.234;5.0115,1.602,13.1718;2.3667,.9824,14.0956;4.7706,7.7257,10.9149;3.7794,8.9726,10.4367;6.3041,7.9791,10.3237;4.8265,7.6137,12.7345;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62727464</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00129627</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">0.00046857</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">0.00129627</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00046857</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03294163</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">0.01179885</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="2.662116"
                                 y3="2.041823"
                                 z3="9.565777"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.458338"
                                 y3="4.864735"
                                 z3="9.062254"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.529147"
                                 y3="8.684234"
                                 z3="14.17771"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.655454"
                                 y3="5.531475"
                                 z3="7.549729"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.830222"
                                 y3="4.034813"
                                 z3="9.486406"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.080149"
                                 y3="1.716209"
                                 z3="9.154294"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.662522"
                                 y3="0.965241"
                                 z3="8.797079"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.090898"
                                 y3="6.168683"
                                 z3="10.28851"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.293392"
                                 y3="10.152876"
                                 z3="13.995358"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.246126"
                                 y3="7.844177"
                                 z3="15.627782"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.90256"
                                 y3="8.936397"
                                 z3="14.375549"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.013322"
                                 y3="3.753251"
                                 z3="9.014636"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.826104"
                                 y3="1.919399"
                                 z3="11.370901"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.528266"
                                 y3="1.024634"
                                 z3="15.920917"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.687363"
                                 y3="4.331662"
                                 z3="16.726121"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.739848"
                                 y3="7.051938"
                                 z3="17.196427"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.78138"
                                 y3="4.431317"
                                 z3="18.116419"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.779064"
                                 y3="4.849298"
                                 z3="15.439028"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.532587"
                                 y3="-0.197228"
                                 z3="16.43894"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.010895"
                                 y3="0.818602"
                                 z3="16.569879"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.204751"
                                 y3="5.340348"
                                 z3="16.890123"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.54197"
                                 y3="7.927576"
                                 z3="17.936021"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.236541"
                                 y3="2.610636"
                                 z3="16.46493"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.080599"
                                 y3="7.000686"
                                 z3="18.185769"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.560568"
                                 y3="0.940446"
                                 z3="12.725841"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.798232"
                                 y3="-0.632509"
                                 z3="12.244356"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.010585"
                                 y3="1.597816"
                                 z3="13.192019"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.361462"
                                 y3="0.978267"
                                 z3="14.104632"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.765757"
                                 y3="7.746182"
                                 z3="10.901778"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.760975"
                                 y3="8.987726"
                                 z3="10.438302"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.29145"
                                 y3="8.012036"
                                 z3="10.296323"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.840797"
                                 y3="7.627238"
                                 z3="12.72002"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.6621,2.0418,9.5658;4.4583,4.8647,9.0623;4.5291,8.6842,14.1777;4.6555,5.5315,7.5497;5.8302,4.0348,9.4864;1.0801,1.7162,9.1543;3.6625,.9652,8.7971;4.0909,6.1687,10.2885;5.2934,10.1529,13.9954;5.2461,7.8442,15.6278;2.9026,8.9364,14.3755;3.0133,3.7533,9.0146;2.8261,1.9194,11.3709;2.5283,1.0246,15.9209;2.6874,4.3317,16.7261;4.7398,7.0519,17.1964;1.7814,4.4313,18.1164;1.7791,4.8493,15.439;3.5326,-.1972,16.4389;1.0109,.8186,16.5699;4.2048,5.3403,16.8901;3.542,7.9276,17.936;3.2365,2.6106,16.4649;6.0806,7.0007,18.1858;3.5606,.9404,12.7258;3.7982,-.6325,12.2444;5.0106,1.5978,13.192;2.3615,.9783,14.1046;4.7658,7.7462,10.9018;3.761,8.9877,10.4383;6.2915,8.012,10.2963;4.8408,7.6272,12.72;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62733809</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00146196</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">0.00047833</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">0.00146196</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00047833</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07005311</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">0.02939466</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="2.691929"
                                 y3="2.045865"
                                 z3="9.596227"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.464838"
                                 y3="4.895162"
                                 z3="9.057219"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.531466"
                                 y3="8.67641"
                                 z3="14.163765"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.650777"
                                 y3="5.530371"
                                 z3="7.529618"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.852963"
                                 y3="4.102706"
                                 z3="9.500668"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.113349"
                                 y3="1.711168"
                                 z3="9.179817"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.701955"
                                 y3="0.969279"
                                 z3="8.839776"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.074946"
                                 y3="6.221688"
                                 z3="10.251939"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.277086"
                                 y3="10.157899"
                                 z3="14.012441"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.261194"
                                 y3="7.810418"
                                 z3="15.592357"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.901848"
                                 y3="8.903843"
                                 z3="14.370214"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.0444"
                                 y3="3.753291"
                                 z3="9.035956"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.848168"
                                 y3="1.932845"
                                 z3="11.402601"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.490001"
                                 y3="1.005971"
                                 z3="15.945088"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.680898"
                                 y3="4.312687"
                                 z3="16.720087"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.7646"
                                 y3="7.014299"
                                 z3="17.162366"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.771988"
                                 y3="4.460416"
                                 z3="18.104427"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.78252"
                                 y3="4.804409"
                                 z3="15.416332"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.471194"
                                 y3="-0.230458"
                                 z3="16.472797"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.961148"
                                 y3="0.817014"
                                 z3="16.572897"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.20841"
                                 y3="5.309297"
                                 z3="16.857613"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.583024"
                                 y3="7.897266"
                                 z3="17.919316"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.211402"
                                 y3="2.579191"
                                 z3="16.507678"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.11659"
                                 y3="6.946467"
                                 z3="18.135074"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.559655"
                                 y3="0.937443"
                                 z3="12.758499"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.789024"
                                 y3="-0.634807"
                                 z3="12.271741"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.010128"
                                 y3="1.583141"
                                 z3="13.240991"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.349828"
                                 y3="0.973417"
                                 z3="14.126858"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.750621"
                                 y3="7.798609"
                                 z3="10.868574"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.728011"
                                 y3="9.036741"
                                 z3="10.436195"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.263962"
                                 y3="8.082089"
                                 z3="10.241378"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.855521"
                                 y3="7.655847"
                                 z3="12.683324"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.6919,2.0459,9.5962;4.4648,4.8952,9.0572;4.5315,8.6764,14.1638;4.6508,5.5304,7.5296;5.853,4.1027,9.5007;1.1133,1.7112,9.1798;3.702,.9693,8.8398;4.0749,6.2217,10.2519;5.2771,10.1579,14.0124;5.2612,7.8104,15.5924;2.9018,8.9038,14.3702;3.0444,3.7533,9.036;2.8482,1.9328,11.4026;2.49,1.006,15.9451;2.6809,4.3127,16.7201;4.7646,7.0143,17.1624;1.772,4.4604,18.1044;1.7825,4.8044,15.4163;3.4712,-.2305,16.4728;.9611,.817,16.5729;4.2084,5.3093,16.8576;3.583,7.8973,17.9193;3.2114,2.5792,16.5077;6.1166,6.9465,18.1351;3.5597,.9374,12.7585;3.789,-.6348,12.2717;5.0101,1.5831,13.241;2.3498,.9734,14.1269;4.7506,7.7986,10.8686;3.728,9.0367,10.4362;6.264,8.0821,10.2414;4.8555,7.6558,12.6833;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62764627</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00181383</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">0.00045575</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">0.00181383</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00045575</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13894442</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">0.05880327</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="2.75685"
                                 y3="2.054208"
                                 z3="9.652533"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.482958"
                                 y3="4.949053"
                                 z3="9.052866"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.530031"
                                 y3="8.657864"
                                 z3="14.137036"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.658406"
                                 y3="5.521563"
                                 z3="7.499214"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.895111"
                                 y3="4.22721"
                                 z3="9.540621"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.187092"
                                 y3="1.698822"
                                 z3="9.221095"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.788959"
                                 y3="0.980825"
                                 z3="8.921536"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.041436"
                                 y3="6.315676"
                                 z3="10.182776"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.229639"
                                 y3="10.16655"
                                 z3="14.049972"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.29148"
                                 y3="7.744703"
                                 z3="15.51932"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.894459"
                                 y3="8.823318"
                                 z3="14.357443"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.108689"
                                 y3="3.755143"
                                 z3="9.077549"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.895295"
                                 y3="1.961308"
                                 z3="11.461769"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.40745"
                                 y3="0.980311"
                                 z3="15.985578"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.671741"
                                 y3="4.279848"
                                 z3="16.711176"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.822751"
                                 y3="6.938206"
                                 z3="17.092928"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.772613"
                                 y3="4.518966"
                                 z3="18.089474"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.779258"
                                 y3="4.725013"
                                 z3="15.387248"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.337172"
                                 y3="-0.288083"
                                 z3="16.530289"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.855749"
                                 y3="0.829528"
                                 z3="16.567087"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.220207"
                                 y3="5.249143"
                                 z3="16.788184"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.681418"
                                 y3="7.835442"
                                 z3="17.893459"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.156885"
                                 y3="2.524638"
                                 z3="16.588866"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.200806"
                                 y3="6.831619"
                                 z3="18.024503"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.558648"
                                 y3="0.936467"
                                 z3="12.821183"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.773339"
                                 y3="-0.634194"
                                 z3="12.323737"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.008708"
                                 y3="1.557458"
                                 z3="13.338134"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.323675"
                                 y3="0.971798"
                                 z3="14.164807"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.709356"
                                 y3="7.894112"
                                 z3="10.807888"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.647481"
                                 y3="9.119069"
                                 z3="10.437817"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.193242"
                                 y3="8.221033"
                                 z3="10.134219"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.882534"
                                 y3="7.713369"
                                 z3="12.613529"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.7569,2.0542,9.6525;4.483,4.9491,9.0529;4.53,8.6579,14.137;4.6584,5.5216,7.4992;5.8951,4.2272,9.5406;1.1871,1.6988,9.2211;3.789,.9808,8.9215;4.0414,6.3157,10.1828;5.2296,10.1666,14.05;5.2915,7.7447,15.5193;2.8945,8.8233,14.3574;3.1087,3.7551,9.0775;2.8953,1.9613,11.4618;2.4074,.9803,15.9856;2.6717,4.2798,16.7112;4.8228,6.9382,17.0929;1.7726,4.519,18.0895;1.7793,4.725,15.3872;3.3372,-.2881,16.5303;.8557,.8295,16.5671;4.2202,5.2491,16.7882;3.6814,7.8354,17.8935;3.1569,2.5246,16.5889;6.2008,6.8316,18.0245;3.5586,.9365,12.8212;3.7733,-.6342,12.3237;5.0087,1.5575,13.3381;2.3237,.9718,14.1648;4.7094,7.8941,10.8079;3.6475,9.1191,10.4378;6.1932,8.221,10.1342;4.8825,7.7134,12.6135;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62803770</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00279652</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">0.00072955</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">0.00279652</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00072955</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.23419307</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">0.09484477</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="2.878452"
                                 y3="2.046502"
                                 z3="9.70588"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.51948"
                                 y3="5.012012"
                                 z3="9.088242"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.511513"
                                 y3="8.627414"
                                 z3="14.112585"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.735279"
                                 y3="5.503059"
                                 z3="7.51167"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.941312"
                                 y3="4.389285"
                                 z3="9.675209"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.336015"
                                 y3="1.637117"
                                 z3="9.227289"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.970363"
                                 y3="1.001516"
                                 z3="9.022463"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.970159"
                                 y3="6.420022"
                                 z3="10.115813"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.130369"
                                 y3="10.173084"
                                 z3="14.115114"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.349042"
                                 y3="7.655606"
                                 z3="15.408669"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.87404"
                                 y3="8.684331"
                                 z3="14.371748"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.212263"
                                 y3="3.748886"
                                 z3="9.131856"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.968467"
                                 y3="1.980644"
                                 z3="11.520349"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.268856"
                                 y3="0.984336"
                                 z3="16.019377"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.674931"
                                 y3="4.262171"
                                 z3="16.68139"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.951071"
                                 y3="6.821646"
                                 z3="16.986236"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.810096"
                                 y3="4.629402"
                                 z3="18.054051"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.781318"
                                 y3="4.661931"
                                 z3="15.344481"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.102979"
                                 y3="-0.334643"
                                 z3="16.59731"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.686992"
                                 y3="0.914443"
                                 z3="16.532036"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.261434"
                                 y3="5.168064"
                                 z3="16.67157"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.896316"
                                 y3="7.734946"
                                 z3="17.881446"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.06998"
                                 y3="2.480256"
                                 z3="16.676916"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.380258"
                                 y3="6.636415"
                                 z3="17.823796"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.544744"
                                 y3="0.927506"
                                 z3="12.897074"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.7301"
                                 y3="-0.649004"
                                 z3="12.405881"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.990686"
                                 y3="1.512431"
                                 z3="13.467177"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.268588"
                                 y3="0.988676"
                                 z3="14.19795"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.593102"
                                 y3="8.017063"
                                 z3="10.743186"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.452761"
                                 y3="9.194825"
                                 z3="10.466939"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.016137"
                                 y3="8.430465"
                                 z3="9.991873"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.88634"
                                 y3="7.799578"
                                 z3="12.528257"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.8785,2.0465,9.7059;4.5195,5.012,9.0882;4.5115,8.6274,14.1126;4.7353,5.5031,7.5117;5.9413,4.3893,9.6752;1.336,1.6371,9.2273;3.9704,1.0015,9.0225;3.9702,6.42,10.1158;5.1304,10.1731,14.1151;5.349,7.6556,15.4087;2.874,8.6843,14.3717;3.2123,3.7489,9.1319;2.9685,1.9806,11.5203;2.2689,.9843,16.0194;2.6749,4.2622,16.6814;4.9511,6.8216,16.9862;1.8101,4.6294,18.0541;1.7813,4.6619,15.3445;3.103,-.3346,16.5973;.687,.9144,16.532;4.2614,5.1681,16.6716;3.8963,7.7349,17.8814;3.07,2.4803,16.6769;6.3803,6.6364,17.8238;3.5447,.9275,12.8971;3.7301,-.649,12.4059;4.9907,1.5124,13.4672;2.2686,.9887,14.198;4.5931,8.0171,10.7432;3.4528,9.1948,10.4669;6.0161,8.4305,9.9919;4.8863,7.7996,12.5283;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62820512</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00537723</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">0.00128974</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">0.00537723</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00128974</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10532806</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">0.04528090</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="2.825331"
                                 y3="2.043395"
                                 z3="9.666021"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.504716"
                                 y3="4.977061"
                                 z3="9.074692"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.514168"
                                 y3="8.635463"
                                 z3="14.126957"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.713524"
                                 y3="5.504193"
                                 z3="7.50903"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.917499"
                                 y3="4.305048"
                                 z3="9.627163"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.271093"
                                 y3="1.65744"
                                 z3="9.205278"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.891744"
                                 y3="0.988341"
                                 z3="8.958626"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.997644"
                                 y3="6.367807"
                                 z3="10.146158"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.149041"
                                 y3="10.174538"
                                 z3="14.08911"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.324515"
                                 y3="7.703648"
                                 z3="15.468402"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.87506"
                                 y3="8.720902"
                                 z3="14.36378"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.161984"
                                 y3="3.749012"
                                 z3="9.099718"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.93739"
                                 y3="1.964999"
                                 z3="11.478815"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.333752"
                                 y3="0.99651"
                                 z3="15.994668"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.675237"
                                 y3="4.282066"
                                 z3="16.708663"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.899083"
                                 y3="6.886627"
                                 z3="17.048037"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.805795"
                                 y3="4.577074"
                                 z3="18.095393"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.768697"
                                 y3="4.710573"
                                 z3="15.389072"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.208307"
                                 y3="-0.303475"
                                 z3="16.555828"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.764607"
                                 y3="0.890587"
                                 z3="16.538029"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.24477"
                                 y3="5.21846"
                                 z3="16.733318"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.809575"
                                 y3="7.796057"
                                 z3="17.904923"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.114983"
                                 y3="2.511489"
                                 z3="16.634414"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.308319"
                                 y3="6.731375"
                                 z3="17.924667"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.548734"
                                 y3="0.924841"
                                 z3="12.850328"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.735941"
                                 y3="-0.651597"
                                 z3="12.359274"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.001718"
                                 y3="1.515113"
                                 z3="13.395015"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.293021"
                                 y3="0.989475"
                                 z3="14.172548"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.644193"
                                 y3="7.953453"
                                 z3="10.774779"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.536914"
                                 y3="9.153015"
                                 z3="10.460035"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.092782"
                                 y3="8.328421"
                                 z3="10.051282"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.893304"
                                 y3="7.758073"
                                 z3="12.569813"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.8253,2.0434,9.666;4.5047,4.9771,9.0747;4.5142,8.6355,14.127;4.7135,5.5042,7.509;5.9175,4.305,9.6272;1.2711,1.6574,9.2053;3.8917,.9883,8.9586;3.9976,6.3678,10.1462;5.149,10.1745,14.0891;5.3245,7.7036,15.4684;2.8751,8.7209,14.3638;3.162,3.749,9.0997;2.9374,1.965,11.4788;2.3338,.9965,15.9947;2.6752,4.2821,16.7087;4.8991,6.8866,17.048;1.8058,4.5771,18.0954;1.7687,4.7106,15.3891;3.2083,-.3035,16.5558;.7646,.8906,16.538;4.2448,5.2185,16.7333;3.8096,7.7961,17.9049;3.115,2.5115,16.6344;6.3083,6.7314,17.9247;3.5487,.9248,12.8503;3.7359,-.6516,12.3593;5.0017,1.5151,13.395;2.293,.9895,14.1725;4.6442,7.9535,10.7748;3.5369,9.153,10.46;6.0928,8.3284,10.0513;4.8933,7.7581,12.5698;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62832256</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00299117</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">0.00071956</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">0.00299117</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00071956</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06685783</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">0.02256644</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="2.815039"
                                 y3="2.042074"
                                 z3="9.638411"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.505806"
                                 y3="4.963494"
                                 z3="9.075208"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.495676"
                                 y3="8.62428"
                                 z3="14.128033"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.74484"
                                 y3="5.487493"
                                 z3="7.512874"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.901771"
                                 y3="4.275843"
                                 z3="9.649847"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.256352"
                                 y3="1.662512"
                                 z3="9.186866"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.872042"
                                 y3="0.986208"
                                 z3="8.918272"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.992921"
                                 y3="6.358099"
                                 z3="10.138602"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.110019"
                                 y3="10.171441"
                                 z3="14.076546"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.311442"
                                 y3="7.72134"
                                 z3="15.485417"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.854886"
                                 y3="8.691643"
                                 z3="14.355922"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.14704"
                                 y3="3.751568"
                                 z3="9.080032"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.941791"
                                 y3="1.961304"
                                 z3="11.450599"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.352894"
                                 y3="1.019397"
                                 z3="15.975607"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.684767"
                                 y3="4.292948"
                                 z3="16.747759"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.890062"
                                 y3="6.916782"
                                 z3="17.071911"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.841264"
                                 y3="4.551238"
                                 z3="18.157354"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.746324"
                                 y3="4.738332"
                                 z3="15.45593"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.226471"
                                 y3="-0.286191"
                                 z3="16.524628"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.786003"
                                 y3="0.911382"
                                 z3="16.523737"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.246789"
                                 y3="5.242887"
                                 z3="16.761135"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.794557"
                                 y3="7.826117"
                                 z3="17.921595"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.139128"
                                 y3="2.527743"
                                 z3="16.628724"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.29855"
                                 y3="6.773698"
                                 z3="17.951674"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.547449"
                                 y3="0.919188"
                                 z3="12.822641"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.707535"
                                 y3="-0.661094"
                                 z3="12.334107"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.013321"
                                 y3="1.485869"
                                 z3="13.357712"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.300989"
                                 y3="1.011855"
                                 z3="14.152866"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.657828"
                                 y3="7.928611"
                                 z3="10.781861"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.571004"
                                 y3="9.144003"
                                 z3="10.457073"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.118248"
                                 y3="8.282865"
                                 z3="10.070968"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.890632"
                                 y3="7.737056"
                                 z3="12.579921"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.815,2.0421,9.6384;4.5058,4.9635,9.0752;4.4957,8.6243,14.128;4.7448,5.4875,7.5129;5.9018,4.2758,9.6498;1.2564,1.6625,9.1869;3.872,.9862,8.9183;3.9929,6.3581,10.1386;5.11,10.1714,14.0765;5.3114,7.7213,15.4854;2.8549,8.6916,14.3559;3.147,3.7516,9.08;2.9418,1.9613,11.4506;2.3529,1.0194,15.9756;2.6848,4.2929,16.7478;4.8901,6.9168,17.0719;1.8413,4.5512,18.1574;1.7463,4.7383,15.4559;3.2265,-.2862,16.5246;.786,.9114,16.5237;4.2468,5.2429,16.7611;3.7946,7.8261,17.9216;3.1391,2.5277,16.6287;6.2985,6.7737,17.9517;3.5474,.9192,12.8226;3.7075,-.6611,12.3341;5.0133,1.4859,13.3577;2.301,1.0119,14.1529;4.6578,7.9286,10.7819;3.571,9.144,10.4571;6.1182,8.2829,10.071;4.8906,7.7371,12.5799;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62835047</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00210402</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">0.00047604</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">0.00210402</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00047604</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13799055</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">0.04692094</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="2.867858"
                                 y3="2.04552"
                                 z3="9.637063"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.52497"
                                 y3="4.984546"
                                 z3="9.10625"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.464147"
                                 y3="8.590641"
                                 z3="14.105984"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.849073"
                                 y3="5.443595"
                                 z3="7.538877"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.889554"
                                 y3="4.333622"
                                 z3="9.787837"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.317332"
                                 y3="1.644111"
                                 z3="9.176624"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.943266"
                                 y3="1.007054"
                                 z3="8.918239"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.940043"
                                 y3="6.418046"
                                 z3="10.077111"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.999494"
                                 y3="10.168015"
                                 z3="14.093821"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.323996"
                                 y3="7.697867"
                                 z3="15.442365"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.823063"
                                 y3="8.568392"
                                 z3="14.332587"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.174026"
                                 y3="3.762875"
                                 z3="9.089904"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.994328"
                                 y3="1.968501"
                                 z3="11.450466"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.310073"
                                 y3="1.049494"
                                 z3="15.971112"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.699305"
                                 y3="4.289373"
                                 z3="16.789812"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.937004"
                                 y3="6.895178"
                                 z3="17.037112"/>
                           <atom elementType="O"
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                                 y3="4.562809"
                                 z3="18.232309"/>
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                                 y3="4.727699"
                                 z3="15.535579"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.129209"
                                 y3="-0.292631"
                                 z3="16.514692"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.731633"
                                 y3="0.984317"
                                 z3="16.490641"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.264799"
                                 y3="5.231211"
                                 z3="16.730334"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.879037"
                                 y3="7.815926"
                                 z3="17.92185"/>
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                                 id="a23"
                                 x3="3.133944"
                                 y3="2.518346"
                                 z3="16.671464"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.366758"
                                 y3="6.726862"
                                 z3="17.877329"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.536135"
                                 y3="0.899492"
                                 z3="12.827492"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.622361"
                                 y3="-0.686205"
                                 z3="12.336833"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.024337"
                                 y3="1.390177"
                                 z3="13.376533"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.285284"
                                 y3="1.055329"
                                 z3="14.147259"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.618286"
                                 y3="7.970091"
                                 z3="10.746812"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.522414"
                                 y3="9.188239"
                                 z3="10.467341"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.061124"
                                 y3="8.337903"
                                 z3="10.006352"/>
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                                 id="a32"
                                 x3="4.904256"
                                 y3="7.763588"
                                 z3="12.53585"/>
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                        <bondArray>
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                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.8679,2.0455,9.6371;4.525,4.9845,9.1062;4.4641,8.5906,14.106;4.8491,5.4436,7.5389;5.8896,4.3336,9.7878;1.3173,1.6441,9.1766;3.9433,1.0071,8.9182;3.94,6.418,10.0771;4.9995,10.168,14.0938;5.324,7.6979,15.4424;2.8231,8.5684,14.3326;3.174,3.7629,9.0899;2.9943,1.9685,11.4505;2.3101,1.0495,15.9711;2.6993,4.2894,16.7898;4.937,6.8952,17.0371;1.9186,4.5628,18.2323;1.7077,4.7277,15.5356;3.1292,-.2926,16.5147;.7316,.9843,16.4906;4.2648,5.2312,16.7303;3.879,7.8159,17.9218;3.1339,2.5183,16.6715;6.3668,6.7269,17.8773;3.5361,.8995,12.8275;3.6224,-.6862,12.3368;5.0243,1.3902,13.3765;2.2853,1.0553,14.1473;4.6183,7.9701,10.7468;3.5224,9.1882,10.4673;6.0611,8.3379,10.0064;4.9043,7.7636,12.5358;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62872419</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00203650</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">0.00064022</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">0.00203650</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00064022</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04137121</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">0.01131757</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="2.865115"
                                 y3="2.058326"
                                 z3="9.645178"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.522224"
                                 y3="4.98991"
                                 z3="9.113427"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.458631"
                                 y3="8.584727"
                                 z3="14.094796"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.875608"
                                 y3="5.423866"
                                 z3="7.545228"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.871395"
                                 y3="4.34417"
                                 z3="9.829209"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.311337"
                                 y3="1.655195"
                                 z3="9.198253"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.935704"
                                 y3="1.021601"
                                 z3="8.91594"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.92655"
                                 y3="6.441597"
                                 z3="10.051316"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.989033"
                                 y3="10.163741"
                                 z3="14.085407"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.318674"
                                 y3="7.693813"
                                 z3="15.432793"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.817406"
                                 y3="8.557119"
                                 z3="14.318538"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.164107"
                                 y3="3.775552"
                                 z3="9.093785"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.008829"
                                 y3="1.979103"
                                 z3="11.457168"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.315071"
                                 y3="1.046105"
                                 z3="15.975081"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.701681"
                                 y3="4.278898"
                                 z3="16.795494"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.92935"
                                 y3="6.893458"
                                 z3="17.028009"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.926143"
                                 y3="4.554035"
                                 z3="18.240551"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.703649"
                                 y3="4.706937"
                                 z3="15.542916"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.130983"
                                 y3="-0.300893"
                                 z3="16.511022"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.736523"
                                 y3="0.982816"
                                 z3="16.494411"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.263144"
                                 y3="5.226154"
                                 z3="16.726273"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.868582"
                                 y3="7.814367"
                                 z3="17.909131"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.143856"
                                 y3="2.50941"
                                 z3="16.681838"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.357881"
                                 y3="6.730959"
                                 z3="17.871668"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.538871"
                                 y3="0.899081"
                                 z3="12.829816"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.604542"
                                 y3="-0.685663"
                                 z3="12.332478"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.034428"
                                 y3="1.368053"
                                 z3="13.37798"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.291392"
                                 y3="1.064739"
                                 z3="14.151287"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.625291"
                                 y3="7.978452"
                                 z3="10.736168"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.546802"
                                 y3="9.21306"
                                 z3="10.4615"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.075235"
                                 y3="8.331371"
                                 z3="10.002183"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.905402"
                                 y3="7.759924"
                                 z3="12.524989"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.8651,2.0583,9.6452;4.5222,4.9899,9.1134;4.4586,8.5847,14.0948;4.8756,5.4239,7.5452;5.8714,4.3442,9.8292;1.3113,1.6552,9.1983;3.9357,1.0216,8.9159;3.9266,6.4416,10.0513;4.989,10.1637,14.0854;5.3187,7.6938,15.4328;2.8174,8.5571,14.3185;3.1641,3.7756,9.0938;3.0088,1.9791,11.4572;2.3151,1.0461,15.9751;2.7017,4.2789,16.7955;4.9294,6.8935,17.028;1.9261,4.554,18.2406;1.7036,4.7069,15.5429;3.131,-.3009,16.511;.7365,.9828,16.4944;4.2631,5.2262,16.7263;3.8686,7.8144,17.9091;3.1439,2.5094,16.6818;6.3579,6.731,17.8717;3.5389,.8991,12.8298;3.6045,-.6857,12.3325;5.0344,1.3681,13.378;2.2914,1.0647,14.1513;4.6253,7.9785,10.7362;3.5468,9.2131,10.4615;6.0752,8.3314,10.0022;4.9054,7.7599,12.525;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62883781</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00238844</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">0.00059896</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">0.00238844</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00059896</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16336671</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">0.03874178</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="2.839481"
                                 y3="2.102479"
                                 z3="9.667911"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.506308"
                                 y3="4.990602"
                                 z3="9.158138"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.44669"
                                 y3="8.574051"
                                 z3="14.064799"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.973824"
                                 y3="5.341576"
                                 z3="7.599069"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.784565"
                                 y3="4.345342"
                                 z3="9.992575"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.27452"
                                 y3="1.691003"
                                 z3="9.273384"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.892367"
                                 y3="1.077921"
                                 z3="8.894727"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.887675"
                                 y3="6.504205"
                                 z3="9.982953"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.983227"
                                 y3="10.150126"
                                 z3="14.043313"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.303448"
                                 y3="7.690591"
                                 z3="15.412393"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.805511"
                                 y3="8.552999"
                                 z3="14.291364"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.107612"
                                 y3="3.821183"
                                 z3="9.104699"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.0493"
                                 y3="2.011363"
                                 z3="11.471913"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.347921"
                                 y3="1.03144"
                                 z3="15.980638"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.709775"
                                 y3="4.250979"
                                 z3="16.787488"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.899077"
                                 y3="6.89574"
                                 z3="17.006523"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.922676"
                                 y3="4.523686"
                                 z3="18.227109"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.715632"
                                 y3="4.65418"
                                 z3="15.523539"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.170307"
                                 y3="-0.320737"
                                 z3="16.49218"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.774285"
                                 y3="0.963375"
                                 z3="16.514539"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.259212"
                                 y3="5.215629"
                                 z3="16.719351"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.81754"
                                 y3="7.813217"
                                 z3="17.865173"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.187793"
                                 y3="2.489945"
                                 z3="16.685692"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.318029"
                                 y3="6.75981"
                                 z3="17.871154"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.550555"
                                 y3="0.901334"
                                 z3="12.828509"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.560266"
                                 y3="-0.679183"
                                 z3="12.312555"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.065219"
                                 y3="1.315937"
                                 z3="13.368618"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.316124"
                                 y3="1.091355"
                                 z3="14.158275"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.647585"
                                 y3="7.993783"
                                 z3="10.714334"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.631518"
                                 y3="9.281664"
                                 z3="10.447959"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.123792"
                                 y3="8.293021"
                                 z3="10.009526"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.891611"
                                 y3="7.731367"
                                 z3="12.50343"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.8395,2.1025,9.6679;4.5063,4.9906,9.1581;4.4467,8.5741,14.0648;4.9738,5.3416,7.5991;5.7846,4.3453,9.9926;1.2745,1.691,9.2734;3.8924,1.0779,8.8947;3.8877,6.5042,9.983;4.9832,10.1501,14.0433;5.3034,7.6906,15.4124;2.8055,8.553,14.2914;3.1076,3.8212,9.1047;3.0493,2.0114,11.4719;2.3479,1.0314,15.9806;2.7098,4.251,16.7875;4.8991,6.8957,17.0065;1.9227,4.5237,18.2271;1.7156,4.6542,15.5235;3.1703,-.3207,16.4922;.7743,.9634,16.5145;4.2592,5.2156,16.7194;3.8175,7.8132,17.8652;3.1878,2.4899,16.6857;6.318,6.7598,17.8712;3.5506,.9013,12.8285;3.5603,-.6792,12.3126;5.0652,1.3159,13.3686;2.3161,1.0914,14.1583;4.6476,7.9938,10.7143;3.6315,9.2817,10.448;6.1238,8.293,10.0095;4.8916,7.7314,12.5034;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62859384</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00179682</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">0.00059519</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">0.00179682</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00059519</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03625215</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">0.01546522</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="2.856081"
                                 y3="2.110479"
                                 z3="9.684253"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.504407"
                                 y3="5.00615"
                                 z3="9.164437"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.447863"
                                 y3="8.559476"
                                 z3="14.051273"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.983117"
                                 y3="5.333791"
                                 z3="7.603712"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.778088"
                                 y3="4.37805"
                                 z3="10.018723"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.294518"
                                 y3="1.686742"
                                 z3="9.289129"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.917246"
                                 y3="1.094432"
                                 z3="8.911221"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.876624"
                                 y3="6.532011"
                                 z3="9.959682"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.966411"
                                 y3="10.141718"
                                 z3="14.048554"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.311138"
                                 y3="7.670862"
                                 z3="15.391444"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.80646"
                                 y3="8.516747"
                                 z3="14.27318"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.110301"
                                 y3="3.830796"
                                 z3="9.118821"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.066289"
                                 y3="2.02003"
                                 z3="11.488167"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.331058"
                                 y3="1.028118"
                                 z3="15.988347"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.703112"
                                 y3="4.243797"
                                 z3="16.789475"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.910655"
                                 y3="6.876521"
                                 z3="16.987343"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.923722"
                                 y3="4.532853"
                                 z3="18.230115"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.703931"
                                 y3="4.6388"
                                 z3="15.526897"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.142855"
                                 y3="-0.33004"
                                 z3="16.501208"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.753649"
                                 y3="0.966036"
                                 z3="16.512331"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.255648"
                                 y3="5.201873"
                                 z3="16.703033"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.841215"
                                 y3="7.800945"
                                 z3="17.853517"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.174919"
                                 y3="2.480109"
                                 z3="16.701977"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.334184"
                                 y3="6.72907"
                                 z3="17.842346"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.55364"
                                 y3="0.9017"
                                 z3="12.843113"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.557048"
                                 y3="-0.677023"
                                 z3="12.321886"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.067964"
                                 y3="1.305685"
                                 z3="13.392446"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.312884"
                                 y3="1.094946"
                                 z3="14.166358"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.642129"
                                 y3="8.016244"
                                 z3="10.697416"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.619491"
                                 y3="9.303015"
                                 z3="10.453135"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.109615"
                                 y3="8.325706"
                                 z3="9.978885"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.907177"
                                 y3="7.740346"
                                 z3="12.48141"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.8561,2.1105,9.6843;4.5044,5.0061,9.1644;4.4479,8.5595,14.0513;4.9831,5.3338,7.6037;5.7781,4.378,10.0187;1.2945,1.6867,9.2891;3.9172,1.0944,8.9112;3.8766,6.532,9.9597;4.9664,10.1417,14.0486;5.3111,7.6709,15.3914;2.8065,8.5167,14.2732;3.1103,3.8308,9.1188;3.0663,2.02,11.4882;2.3311,1.0281,15.9883;2.7031,4.2438,16.7895;4.9107,6.8765,16.9873;1.9237,4.5329,18.2301;1.7039,4.6388,15.5269;3.1429,-.33,16.5012;.7536,.966,16.5123;4.2556,5.2019,16.703;3.8412,7.8009,17.8535;3.1749,2.4801,16.702;6.3342,6.7291,17.8423;3.5536,.9017,12.8431;3.557,-.677,12.3219;5.068,1.3057,13.3924;2.3129,1.0949,14.1664;4.6421,8.0162,10.6974;3.6195,9.303,10.4531;6.1096,8.3257,9.9789;4.9072,7.7403,12.4814;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62856980</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00176213</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">0.00055571</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">0.00176213</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00055571</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10152696</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">0.04169751</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="2.912807"
                                 y3="2.107906"
                                 z3="9.707545"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.505123"
                                 y3="5.040363"
                                 z3="9.164344"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.461143"
                                 y3="8.527229"
                                 z3="14.030803"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.963993"
                                 y3="5.353765"
                                 z3="7.594933"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.79804"
                                 y3="4.446178"
                                 z3="10.014583"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.371071"
                                 y3="1.646859"
                                 z3="9.27622"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.013781"
                                 y3="1.116178"
                                 z3="8.960269"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.86222"
                                 y3="6.564274"
                                 z3="9.946961"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.930214"
                                 y3="10.124352"
                                 z3="14.082871"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.343184"
                                 y3="7.620787"
                                 z3="15.345799"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.820488"
                                 y3="8.426489"
                                 z3="14.238159"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.135332"
                                 y3="3.836052"
                                 z3="9.148645"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.081595"
                                 y3="2.024817"
                                 z3="11.516406"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.270824"
                                 y3="1.026184"
                                 z3="16.000428"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.675382"
                                 y3="4.243595"
                                 z3="16.802743"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.95857"
                                 y3="6.826221"
                                 z3="16.947528"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.929429"
                                 y3="4.561994"
                                 z3="18.254598"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.654307"
                                 y3="4.639892"
                                 z3="15.558449"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.063893"
                                 y3="-0.338624"
                                 z3="16.525879"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.684803"
                                 y3="0.973385"
                                 z3="16.499917"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.240757"
                                 y3="5.176845"
                                 z3="16.667218"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.938817"
                                 y3="7.776863"
                                 z3="17.844712"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.116378"
                                 y3="2.470325"
                                 z3="16.727727"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.397511"
                                 y3="6.627543"
                                 z3="17.764864"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.552159"
                                 y3="0.907951"
                                 z3="12.879947"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.588764"
                                 y3="-0.669777"
                                 z3="12.358347"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.048284"
                                 y3="1.331736"
                                 z3="13.463791"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.283541"
                                 y3="1.088428"
                                 z3="14.178747"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.615808"
                                 y3="8.062715"
                                 z3="10.667319"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.545362"
                                 y3="9.318285"
                                 z3="10.474369"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.043563"
                                 y3="8.422265"
                                 z3="9.893213"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.9563"
                                 y3="7.778907"
                                 z3="12.436499"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.9128,2.1079,9.7075;4.5051,5.0404,9.1643;4.4611,8.5272,14.0308;4.964,5.3538,7.5949;5.798,4.4462,10.0146;1.3711,1.6469,9.2762;4.0138,1.1162,8.9603;3.8622,6.5643,9.947;4.9302,10.1244,14.0829;5.3432,7.6208,15.3458;2.8205,8.4265,14.2382;3.1353,3.8361,9.1486;3.0816,2.0248,11.5164;2.2708,1.0262,16.0004;2.6754,4.2436,16.8027;4.9586,6.8262,16.9475;1.9294,4.562,18.2546;1.6543,4.6399,15.5584;3.0639,-.3386,16.5259;.6848,.9734,16.4999;4.2408,5.1768,16.6672;3.9388,7.7769,17.8447;3.1164,2.4703,16.7277;6.3975,6.6275,17.7649;3.5522,.908,12.8799;3.5888,-.6698,12.3583;5.0483,1.3317,13.4638;2.2835,1.0884,14.1787;4.6158,8.0627,10.6673;3.5454,9.3183,10.4744;6.0436,8.4223,9.8932;4.9563,7.7789,12.4365;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62869323</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00144921</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">0.00042695</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">0.00144921</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00042695</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05145285</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">0.01618082</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="2.926892"
                                 y3="2.12011"
                                 z3="9.72347"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.501967"
                                 y3="5.058997"
                                 z3="9.161198"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.453545"
                                 y3="8.504766"
                                 z3="14.014041"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.962805"
                                 y3="5.346067"
                                 z3="7.58728"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.794841"
                                 y3="4.48159"
                                 z3="10.023003"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.38718"
                                 y3="1.649015"
                                 z3="9.295671"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.031961"
                                 y3="1.135425"
                                 z3="8.973005"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.858178"
                                 y3="6.596348"
                                 z3="9.915203"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.895999"
                                 y3="10.108819"
                                 z3="14.085136"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.343498"
                                 y3="7.59774"
                                 z3="15.323109"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.813624"
                                 y3="8.375036"
                                 z3="14.210845"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.135259"
                                 y3="3.85043"
                                 z3="9.16369"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.100314"
                                 y3="2.036926"
                                 z3="11.532026"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.257827"
                                 y3="1.023382"
                                 z3="16.007897"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.666805"
                                 y3="4.236371"
                                 z3="16.819323"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.965649"
                                 y3="6.810317"
                                 z3="16.930426"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.938647"
                                 y3="4.564261"
                                 z3="18.277951"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.631325"
                                 y3="4.627211"
                                 z3="15.585391"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.045367"
                                 y3="-0.345618"
                                 z3="16.530816"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.669032"
                                 y3="0.970305"
                                 z3="16.49828"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.232026"
                                 y3="5.166488"
                                 z3="16.658124"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.959337"
                                 y3="7.770639"
                                 z3="17.832683"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.103068"
                                 y3="2.46133"
                                 z3="16.748338"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.409097"
                                 y3="6.602918"
                                 z3="17.737292"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.555583"
                                 y3="0.91042"
                                 z3="12.893305"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.587813"
                                 y3="-0.664684"
                                 z3="12.364069"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.050303"
                                 y3="1.323628"
                                 z3="13.488638"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.28123"
                                 y3="1.092284"
                                 z3="14.186571"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.624323"
                                 y3="8.082014"
                                 z3="10.649084"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.558956"
                                 y3="9.343992"
                                 z3="10.471562"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.050713"
                                 y3="8.441547"
                                 z3="9.87195"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.970278"
                                 y3="7.78191"
                                 z3="12.414455"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.9269,2.1201,9.7235;4.502,5.059,9.1612;4.4535,8.5048,14.014;4.9628,5.3461,7.5873;5.7948,4.4816,10.023;1.3872,1.649,9.2957;4.032,1.1354,8.973;3.8582,6.5963,9.9152;4.896,10.1088,14.0851;5.3435,7.5977,15.3231;2.8136,8.375,14.2108;3.1353,3.8504,9.1637;3.1003,2.0369,11.532;2.2578,1.0234,16.0079;2.6668,4.2364,16.8193;4.9656,6.8103,16.9304;1.9386,4.5643,18.278;1.6313,4.6272,15.5854;3.0454,-.3456,16.5308;.669,.9703,16.4983;4.232,5.1665,16.6581;3.9593,7.7706,17.8327;3.1031,2.4613,16.7483;6.4091,6.6029,17.7373;3.5556,.9104,12.8933;3.5878,-.6647,12.3641;5.0503,1.3236,13.4886;2.2812,1.0923,14.1866;4.6243,8.082,10.6491;3.559,9.344,10.4716;6.0507,8.4415,9.872;4.9703,7.7819,12.4145;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62873275</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00207550</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">0.00056709</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">0.00207550</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00056709</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06769017</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">0.03092376</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="2.941898"
                                 y3="2.153224"
                                 z3="9.763029"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.490614"
                                 y3="5.094607"
                                 z3="9.147708"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.444332"
                                 y3="8.469533"
                                 z3="13.97959"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.938478"
                                 y3="5.328588"
                                 z3="7.561101"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.790019"
                                 y3="4.544415"
                                 z3="10.017406"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.403451"
                                 y3="1.664542"
                                 z3="9.351593"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.049487"
                                 y3="1.181696"
                                 z3="8.998979"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.861678"
                                 y3="6.659955"
                                 z3="9.852906"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.857143"
                                 y3="10.079519"
                                 z3="14.083841"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.337222"
                                 y3="7.550332"
                                 z3="15.278152"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.804863"
                                 y3="8.307346"
                                 z3="14.157212"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.122633"
                                 y3="3.887379"
                                 z3="9.201752"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.134671"
                                 y3="2.067876"
                                 z3="11.56975"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.247637"
                                 y3="1.003603"
                                 z3="16.028775"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.639907"
                                 y3="4.215603"
                                 z3="16.847993"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.961423"
                                 y3="6.781162"
                                 z3="16.895547"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.937519"
                                 y3="4.561179"
                                 z3="18.315051"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.58303"
                                 y3="4.588883"
                                 z3="15.627102"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.044632"
                                 y3="-0.36342"
                                 z3="16.54245"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.656897"
                                 y3="0.931665"
                                 z3="16.510021"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.200805"
                                 y3="5.146045"
                                 z3="16.644791"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.977275"
                                 y3="7.765352"
                                 z3="17.796952"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.07743"
                                 y3="2.440145"
                                 z3="16.789737"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.408322"
                                 y3="6.560762"
                                 z3="17.692379"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.564743"
                                 y3="0.919175"
                                 z3="12.921481"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.593229"
                                 y3="-0.648095"
                                 z3="12.369894"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.056163"
                                 y3="1.314447"
                                 z3="13.5369"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.281465"
                                 y3="1.089155"
                                 z3="14.20814"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.65718"
                                 y3="8.117971"
                                 z3="10.61299"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.615577"
                                 y3="9.401753"
                                 z3="10.453351"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.091773"
                                 y3="8.462762"
                                 z3="9.843374"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.991945"
                                 y3="7.782826"
                                 z3="12.373884"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.9419,2.1532,9.763;4.4906,5.0946,9.1477;4.4443,8.4695,13.9796;4.9385,5.3286,7.5611;5.79,4.5444,10.0174;1.4035,1.6645,9.3516;4.0495,1.1817,8.999;3.8617,6.66,9.8529;4.8571,10.0795,14.0838;5.3372,7.5503,15.2782;2.8049,8.3073,14.1572;3.1226,3.8874,9.2018;3.1347,2.0679,11.5698;2.2476,1.0036,16.0288;2.6399,4.2156,16.848;4.9614,6.7812,16.8955;1.9375,4.5612,18.3151;1.583,4.5889,15.6271;3.0446,-.3634,16.5424;.6569,.9317,16.51;4.2008,5.146,16.6448;3.9773,7.7654,17.797;3.0774,2.4401,16.7897;6.4083,6.5608,17.6924;3.5647,.9192,12.9215;3.5932,-.6481,12.3699;5.0562,1.3144,13.5369;2.2815,1.0892,14.2081;4.6572,8.118,10.613;3.6156,9.4018,10.4534;6.0918,8.4628,9.8434;4.9919,7.7828,12.3739;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62908314</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00224426</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">0.00076125</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">0.00224426</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00076125</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.24778224</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">0.10268221</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="3.01335"
                                 y3="2.263222"
                                 z3="9.902026"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.46716"
                                 y3="5.202155"
                                 z3="9.118915"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.419087"
                                 y3="8.346939"
                                 z3="13.868055"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.849767"
                                 y3="5.268875"
                                 z3="7.499136"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.800498"
                                 y3="4.740144"
                                 z3="9.988548"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.488171"
                                 y3="1.710407"
                                 z3="9.526902"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.140762"
                                 y3="1.346471"
                                 z3="9.099932"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.890251"
                                 y3="6.843918"
                                 z3="9.672372"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.712571"
                                 y3="9.968366"
                                 z3="14.106213"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.332291"
                                 y3="7.38135"
                                 z3="15.118365"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.789751"
                                 y3="8.059564"
                                 z3="13.97344"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.101214"
                                 y3="4.010253"
                                 z3="9.350236"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.254366"
                                 y3="2.167856"
                                 z3="11.703268"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.188888"
                                 y3="0.950831"
                                 z3="16.090825"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.55687"
                                 y3="4.157482"
                                 z3="16.926535"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.969821"
                                 y3="6.661264"
                                 z3="16.763909"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.945116"
                                 y3="4.573855"
                                 z3="18.415555"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.433713"
                                 y3="4.485672"
                                 z3="15.753247"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.99749"
                                 y3="-0.41627"
                                 z3="16.584997"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.588742"
                                 y3="0.837077"
                                 z3="16.530581"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.106656"
                                 y3="5.068258"
                                 z3="16.583423"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.074095"
                                 y3="7.721782"
                                 z3="17.671942"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.975251"
                                 y3="2.376242"
                                 z3="16.917384"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.42889"
                                 y3="6.380786"
                                 z3="17.517346"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.594546"
                                 y3="0.953124"
                                 z3="13.024618"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.614886"
                                 y3="-0.588383"
                                 z3="12.405754"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.068728"
                                 y3="1.289955"
                                 z3="13.711493"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.270164"
                                 y3="1.087614"
                                 z3="14.274594"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.732094"
                                 y3="8.243236"
                                 z3="10.4983"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.719295"
                                 y3="9.555834"
                                 z3="10.408624"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.167406"
                                 y3="8.589865"
                                 z3="9.728535"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.07155"
                                 y3="7.82224"
                                 z3="12.238763"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0133,2.2632,9.902;4.4672,5.2022,9.1189;4.4191,8.3469,13.8681;4.8498,5.2689,7.4991;5.8005,4.7401,9.9885;1.4882,1.7104,9.5269;4.1408,1.3465,9.0999;3.8903,6.8439,9.6724;4.7126,9.9684,14.1062;5.3323,7.3814,15.1184;2.7898,8.0596,13.9734;3.1012,4.0103,9.3502;3.2544,2.1679,11.7033;2.1889,.9508,16.0908;2.5569,4.1575,16.9265;4.9698,6.6613,16.7639;1.9451,4.5739,18.4156;1.4337,4.4857,15.7532;2.9975,-.4163,16.585;.5887,.8371,16.5306;4.1067,5.0683,16.5834;4.0741,7.7218,17.6719;2.9753,2.3762,16.9174;6.4289,6.3808,17.5173;3.5945,.9531,13.0246;3.6149,-.5884,12.4058;5.0687,1.29,13.7115;2.2702,1.0876,14.2746;4.7321,8.2432,10.4983;3.7193,9.5558,10.4086;6.1674,8.5899,9.7285;5.0716,7.8222,12.2388;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62896128</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00491494</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">0.00135539</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">0.00491494</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00135539</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30011785</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">0.09700289</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="3.097496"
                                 y3="2.367234"
                                 z3="10.015019"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.47314"
                                 y3="5.28005"
                                 z3="9.11321"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.369179"
                                 y3="8.202268"
                                 z3="13.765535"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.803759"
                                 y3="5.199961"
                                 z3="7.482155"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.830174"
                                 y3="4.887084"
                                 z3="9.979649"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.589553"
                                 y3="1.76173"
                                 z3="9.654509"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.246401"
                                 y3="1.506983"
                                 z3="9.18126"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.93681"
                                 y3="6.973273"
                                 z3="9.528094"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.501711"
                                 y3="9.819055"
                                 z3="14.137503"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.327088"
                                 y3="7.214968"
                                 z3="14.964459"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.771167"
                                 y3="7.759446"
                                 z3="13.788557"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.106457"
                                 y3="4.126925"
                                 z3="9.49658"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.375563"
                                 y3="2.256559"
                                 z3="11.811641"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.119618"
                                 y3="0.939892"
                                 z3="16.124331"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.505401"
                                 y3="4.128604"
                                 z3="17.013121"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="5.000495"
                                 y3="6.545836"
                                 z3="16.639871"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.016339"
                                 y3="4.591949"
                                 z3="18.533608"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.302672"
                                 y3="4.451463"
                                 z3="15.920458"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.913483"
                                 y3="-0.440352"
                                 z3="16.604503"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.508527"
                                 y3="0.814287"
                                 z3="16.518747"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.038656"
                                 y3="5.00455"
                                 z3="16.531137"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.202309"
                                 y3="7.673806"
                                 z3="17.558533"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.883503"
                                 y3="2.338826"
                                 z3="17.017192"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.473681"
                                 y3="6.203353"
                                 z3="17.337457"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.613734"
                                 y3="0.990033"
                                 z3="13.107104"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.610641"
                                 y3="-0.529018"
                                 z3="12.434741"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.069801"
                                 y3="1.254679"
                                 z3="13.860133"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.249176"
                                 y3="1.119341"
                                 z3="14.31414"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.768342"
                                 y3="8.350036"
                                 z3="10.404846"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.74291"
                                 y3="9.655244"
                                 z3="10.36962"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.195512"
                                 y3="8.739646"
                                 z3="9.639491"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.120143"
                                 y3="7.872274"
                                 z3="12.12663"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0975,2.3672,10.015;4.4731,5.2801,9.1132;4.3692,8.2023,13.7655;4.8038,5.2,7.4822;5.8302,4.8871,9.9796;1.5896,1.7617,9.6545;4.2464,1.507,9.1813;3.9368,6.9733,9.5281;4.5017,9.8191,14.1375;5.3271,7.215,14.9645;2.7712,7.7594,13.7886;3.1065,4.1269,9.4966;3.3756,2.2566,11.8116;2.1196,.9399,16.1243;2.5054,4.1286,17.0131;5.0005,6.5458,16.6399;2.0163,4.5919,18.5336;1.3027,4.4515,15.9205;2.9135,-.4404,16.6045;.5085,.8143,16.5187;4.0387,5.0046,16.5311;4.2023,7.6738,17.5585;2.8835,2.3388,17.0172;6.4737,6.2034,17.3375;3.6137,.99,13.1071;3.6106,-.529,12.4347;5.0698,1.2547,13.8601;2.2492,1.1193,14.3141;4.7683,8.35,10.4048;3.7429,9.6552,10.3696;6.1955,8.7396,9.6395;5.1201,7.8723,12.1266;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62812298</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00550843</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">0.00161571</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">0.00550843</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00161571</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07792130</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">0.02561000</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="3.073494"
                                 y3="2.367002"
                                 z3="10.005525"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.474334"
                                 y3="5.262105"
                                 z3="9.081618"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.364972"
                                 y3="8.20504"
                                 z3="13.77989"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.75772"
                                 y3="5.203121"
                                 z3="7.440761"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.852195"
                                 y3="4.842881"
                                 z3="9.901728"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.549376"
                                 y3="1.787332"
                                 z3="9.670553"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.19484"
                                 y3="1.488106"
                                 z3="9.153872"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.957391"
                                 y3="6.950501"
                                 z3="9.536862"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.496385"
                                 y3="9.825705"
                                 z3="14.133707"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.311396"
                                 y3="7.231673"
                                 z3="14.999053"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.765799"
                                 y3="7.765683"
                                 z3="13.797438"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.101428"
                                 y3="4.125899"
                                 z3="9.493197"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.385712"
                                 y3="2.257357"
                                 z3="11.797199"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.144879"
                                 y3="0.946118"
                                 z3="16.107091"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.507219"
                                 y3="4.13748"
                                 z3="17.031528"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.974236"
                                 y3="6.582154"
                                 z3="16.677764"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.02629"
                                 y3="4.568771"
                                 z3="18.564181"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.292758"
                                 y3="4.473021"
                                 z3="15.955077"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.950289"
                                 y3="-0.427761"
                                 z3="16.585775"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.535108"
                                 y3="0.80401"
                                 z3="16.500716"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.031718"
                                 y3="5.030896"
                                 z3="16.560744"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.151727"
                                 y3="7.708229"
                                 z3="17.576816"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.894114"
                                 y3="2.350697"
                                 z3="17.004918"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.441227"
                                 y3="6.256397"
                                 z3="17.396785"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.629546"
                                 y3="0.986773"
                                 z3="13.086658"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.610073"
                                 y3="-0.529198"
                                 z3="12.406953"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.092125"
                                 y3="1.235335"
                                 z3="13.832525"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.267096"
                                 y3="1.123527"
                                 z3="14.295747"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.792575"
                                 y3="8.32013"
                                 z3="10.418031"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.78454"
                                 y3="9.638785"
                                 z3="10.356603"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.237534"
                                 y3="8.689871"
                                 z3="9.677434"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.115349"
                                 y3="7.852342"
                                 z3="12.147084"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0735,2.367,10.0055;4.4743,5.2621,9.0816;4.365,8.205,13.7799;4.7577,5.2031,7.4408;5.8522,4.8429,9.9017;1.5494,1.7873,9.6706;4.1948,1.4881,9.1539;3.9574,6.9505,9.5369;4.4964,9.8257,14.1337;5.3114,7.2317,14.9991;2.7658,7.7657,13.7974;3.1014,4.1259,9.4932;3.3857,2.2574,11.7972;2.1449,.9461,16.1071;2.5072,4.1375,17.0315;4.9742,6.5822,16.6778;2.0263,4.5688,18.5642;1.2928,4.473,15.9551;2.9503,-.4278,16.5858;.5351,.804,16.5007;4.0317,5.0309,16.5607;4.1517,7.7082,17.5768;2.8941,2.3507,17.0049;6.4412,6.2564,17.3968;3.6295,.9868,13.0867;3.6101,-.5292,12.407;5.0921,1.2353,13.8325;2.2671,1.1235,14.2957;4.7926,8.3201,10.418;3.7845,9.6388,10.3566;6.2375,8.6899,9.6774;5.1153,7.8523,12.1471;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62866171</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00369312</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">0.00122253</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">0.00369312</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00122253</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07481792</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">0.02554970</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="3.049851"
                                 y3="2.339405"
                                 z3="9.978711"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.476248"
                                 y3="5.238912"
                                 z3="9.083695"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.381453"
                                 y3="8.24303"
                                 z3="13.808225"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.777853"
                                 y3="5.218804"
                                 z3="7.445396"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.84623"
                                 y3="4.803503"
                                 z3="9.908566"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.520228"
                                 y3="1.774314"
                                 z3="9.642667"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.164759"
                                 y3="1.444334"
                                 z3="9.135439"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.941487"
                                 y3="6.912921"
                                 z3="9.573953"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.552471"
                                 y3="9.866558"
                                 z3="14.130714"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.316308"
                                 y3="7.274872"
                                 z3="15.041192"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.773258"
                                 y3="7.840501"
                                 z3="13.845807"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.100192"
                                 y3="4.093507"
                                 z3="9.456693"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.358769"
                                 y3="2.238348"
                                 z3="11.771377"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.160671"
                                 y3="0.949905"
                                 z3="16.095113"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.521724"
                                 y3="4.147137"
                                 z3="17.003474"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.968248"
                                 y3="6.610933"
                                 z3="16.710739"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.010484"
                                 y3="4.564397"
                                 z3="18.530329"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.326145"
                                 y3="4.487149"
                                 z3="15.907049"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.966531"
                                 y3="-0.421688"
                                 z3="16.579616"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.552467"
                                 y3="0.813115"
                                 z3="16.497134"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.051875"
                                 y3="5.046656"
                                 z3="16.569625"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.119205"
                                 y3="7.717234"
                                 z3="17.609245"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.915835"
                                 y3="2.362428"
                                 z3="16.974729"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.430995"
                                 y3="6.298734"
                                 z3="17.445042"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.628623"
                                 y3="0.979437"
                                 z3="13.065754"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.612098"
                                 y3="-0.542687"
                                 z3="12.399277"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.096748"
                                 y3="1.244594"
                                 z3="13.795372"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.273783"
                                 y3="1.119513"
                                 z3="14.28268"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.776379"
                                 y3="8.289895"
                                 z3="10.442529"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.765585"
                                 y3="9.606091"
                                 z3="10.369395"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.220122"
                                 y3="8.655428"
                                 z3="9.698388"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.106816"
                                 y3="7.842706"
                                 z3="12.17591"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0499,2.3394,9.9787;4.4762,5.2389,9.0837;4.3815,8.243,13.8082;4.7779,5.2188,7.4454;5.8462,4.8035,9.9086;1.5202,1.7743,9.6427;4.1648,1.4443,9.1354;3.9415,6.9129,9.574;4.5525,9.8666,14.1307;5.3163,7.2749,15.0412;2.7733,7.8405,13.8458;3.1002,4.0935,9.4567;3.3588,2.2383,11.7714;2.1607,.9499,16.0951;2.5217,4.1471,17.0035;4.9682,6.6109,16.7107;2.0105,4.5644,18.5303;1.3261,4.4871,15.907;2.9665,-.4217,16.5796;.5525,.8131,16.4971;4.0519,5.0467,16.5696;4.1192,7.7172,17.6092;2.9158,2.3624,16.9747;6.431,6.2987,17.445;3.6286,.9794,13.0658;3.6121,-.5427,12.3993;5.0967,1.2446,13.7954;2.2738,1.1195,14.2827;4.7764,8.2899,10.4425;3.7656,9.6061,10.3694;6.2201,8.6554,9.6984;5.1068,7.8427,12.1759;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62891723</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00275259</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">0.00094244</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">0.00275259</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094244</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03533206</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">0.01004343</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="3.052656"
                                 y3="2.338214"
                                 z3="9.979904"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.486942"
                                 y3="5.229449"
                                 z3="9.093037"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.383288"
                                 y3="8.238045"
                                 z3="13.811045"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.798393"
                                 y3="5.205259"
                                 z3="7.456823"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.851773"
                                 y3="4.794982"
                                 z3="9.926396"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.522456"
                                 y3="1.772066"
                                 z3="9.647352"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.167884"
                                 y3="1.447365"
                                 z3="9.132133"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.939932"
                                 y3="6.901576"
                                 z3="9.578381"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.534104"
                                 y3="9.86132"
                                 z3="14.142735"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.326103"
                                 y3="7.27264"
                                 z3="15.042104"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.780592"
                                 y3="7.813446"
                                 z3="13.845381"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.10473"
                                 y3="4.091916"
                                 z3="9.467687"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.375511"
                                 y3="2.243503"
                                 z3="11.771646"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.153565"
                                 y3="0.957794"
                                 z3="16.084533"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.526983"
                                 y3="4.155913"
                                 z3="16.996678"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.978039"
                                 y3="6.609516"
                                 z3="16.709808"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.026299"
                                 y3="4.566319"
                                 z3="18.529441"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.326656"
                                 y3="4.508895"
                                 z3="15.908875"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.952498"
                                 y3="-0.416828"
                                 z3="16.571567"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.543665"
                                 y3="0.827034"
                                 z3="16.482134"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.058971"
                                 y3="5.047957"
                                 z3="16.562683"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.129602"
                                 y3="7.714086"
                                 z3="17.61106"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.910576"
                                 y3="2.370108"
                                 z3="16.963546"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.440151"
                                 y3="6.292346"
                                 z3="17.44451"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.63027"
                                 y3="0.981466"
                                 z3="13.063141"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.598705"
                                 y3="-0.541049"
                                 z3="12.396943"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.099436"
                                 y3="1.232023"
                                 z3="13.796515"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.270793"
                                 y3="1.134284"
                                 z3="14.273154"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.759374"
                                 y3="8.289856"
                                 z3="10.44325"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.730253"
                                 y3="9.592086"
                                 z3="10.372224"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.194689"
                                 y3="8.673736"
                                 z3="9.693182"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.108549"
                                 y3="7.854661"
                                 z3="12.175966"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0527,2.3382,9.9799;4.4869,5.2294,9.093;4.3833,8.238,13.811;4.7984,5.2053,7.4568;5.8518,4.795,9.9264;1.5225,1.7721,9.6474;4.1679,1.4474,9.1321;3.9399,6.9016,9.5784;4.5341,9.8613,14.1427;5.3261,7.2726,15.0421;2.7806,7.8134,13.8454;3.1047,4.0919,9.4677;3.3755,2.2435,11.7716;2.1536,.9578,16.0845;2.527,4.1559,16.9967;4.978,6.6095,16.7098;2.0263,4.5663,18.5294;1.3267,4.5089,15.9089;2.9525,-.4168,16.5716;.5437,.827,16.4821;4.059,5.048,16.5627;4.1296,7.7141,17.6111;2.9106,2.3701,16.9635;6.4402,6.2923,17.4445;3.6303,.9815,13.0631;3.5987,-.541,12.3969;5.0994,1.232,13.7965;2.2708,1.1343,14.2732;4.7594,8.2899,10.4433;3.7303,9.5921,10.3722;6.1947,8.6737,9.6932;5.1085,7.8547,12.176;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62891948</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00173176</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">0.00060199</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">0.00173176</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00060199</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06556765</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">0.01945545</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="3.065766"
                                 y3="2.358844"
                                 z3="10.007877"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.4938"
                                 y3="5.238489"
                                 z3="9.091361"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.373918"
                                 y3="8.210749"
                                 z3="13.795056"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.78294"
                                 y3="5.187557"
                                 z3="7.451691"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.869059"
                                 y3="4.814141"
                                 z3="9.91243"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.532068"
                                 y3="1.791614"
                                 z3="9.693395"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.172102"
                                 y3="1.473785"
                                 z3="9.14259"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.955412"
                                 y3="6.918452"
                                 z3="9.557233"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.485476"
                                 y3="9.830517"
                                 z3="14.156574"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.327128"
                                 y3="7.240338"
                                 z3="15.015496"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.781359"
                                 y3="7.747878"
                                 z3="13.80987"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.112702"
                                 y3="4.113816"
                                 z3="9.507384"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.417091"
                                 y3="2.264046"
                                 z3="11.795713"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.140072"
                                 y3="0.956781"
                                 z3="16.084211"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.519445"
                                 y3="4.154301"
                                 z3="17.006368"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.983532"
                                 y3="6.58959"
                                 z3="16.687692"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.044649"
                                 y3="4.571271"
                                 z3="18.546006"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.304733"
                                 y3="4.513565"
                                 z3="15.936344"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.936766"
                                 y3="-0.419571"
                                 z3="16.569972"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.527627"
                                 y3="0.822032"
                                 z3="16.470622"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.048877"
                                 y3="5.036734"
                                 z3="16.548965"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.146928"
                                 y3="7.704484"
                                 z3="17.587637"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.888051"
                                 y3="2.36624"
                                 z3="16.975812"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.446419"
                                 y3="6.263935"
                                 z3="17.41769"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.638986"
                                 y3="0.987665"
                                 z3="13.077762"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.592937"
                                 y3="-0.52887"
                                 z3="12.398624"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.104454"
                                 y3="1.21302"
                                 z3="13.827083"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.268443"
                                 y3="1.145686"
                                 z3="14.27491"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.763823"
                                 y3="8.309737"
                                 z3="10.428016"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.725858"
                                 y3="9.605023"
                                 z3="10.360975"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.196344"
                                 y3="8.706102"
                                 z3="9.679452"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.116673"
                                 y3="7.872032"
                                 z3="12.159024"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0658,2.3588,10.0079;4.4938,5.2385,9.0914;4.3739,8.2107,13.7951;4.7829,5.1876,7.4517;5.8691,4.8141,9.9124;1.5321,1.7916,9.6934;4.1721,1.4738,9.1426;3.9554,6.9185,9.5572;4.4855,9.8305,14.1566;5.3271,7.2403,15.0155;2.7814,7.7479,13.8099;3.1127,4.1138,9.5074;3.4171,2.264,11.7957;2.1401,.9568,16.0842;2.5194,4.1543,17.0064;4.9835,6.5896,16.6877;2.0446,4.5713,18.546;1.3047,4.5136,15.9363;2.9368,-.4196,16.57;.5276,.822,16.4706;4.0489,5.0367,16.549;4.1469,7.7045,17.5876;2.8881,2.3662,16.9758;6.4464,6.2639,17.4177;3.639,.9877,13.0778;3.5929,-.5289,12.3986;5.1045,1.213,13.8271;2.2684,1.1457,14.2749;4.7638,8.3097,10.428;3.7259,9.605,10.361;6.1963,8.7061,9.6795;5.1167,7.872,12.159;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62882460</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00252685</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">0.00055575</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">0.00252685</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00055575</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06166270</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">0.02200872</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="3.082562"
                                 y3="2.377404"
                                 z3="10.043732"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.494324"
                                 y3="5.254334"
                                 z3="9.089305"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.36824"
                                 y3="8.186097"
                                 z3="13.775335"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.752929"
                                 y3="5.179488"
                                 z3="7.445486"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.885847"
                                 y3="4.845443"
                                 z3="9.890763"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.543255"
                                 y3="1.811603"
                                 z3="9.755058"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.174215"
                                 y3="1.495266"
                                 z3="9.157452"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.965865"
                                 y3="6.941503"
                                 z3="9.537444"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.454479"
                                 y3="9.799007"
                                 z3="14.172294"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.325902"
                                 y3="7.202229"
                                 z3="14.982728"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.782656"
                                 y3="7.700184"
                                 z3="13.76647"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.124531"
                                 y3="4.132619"
                                 z3="9.549155"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.466648"
                                 y3="2.281281"
                                 z3="11.826312"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.120858"
                                 y3="0.952598"
                                 z3="16.084369"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.506909"
                                 y3="4.148945"
                                 z3="17.014695"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.986848"
                                 y3="6.561021"
                                 z3="16.658792"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.058986"
                                 y3="4.577615"
                                 z3="18.559401"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.278522"
                                 y3="4.514117"
                                 z3="15.96206"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.910096"
                                 y3="-0.427006"
                                 z3="16.573116"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.503777"
                                 y3="0.817772"
                                 z3="16.452055"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.034416"
                                 y3="5.018225"
                                 z3="16.529362"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.16587"
                                 y3="7.687068"
                                 z3="17.559238"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.857953"
                                 y3="2.357989"
                                 z3="16.99067"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.451099"
                                 y3="6.224084"
                                 z3="17.381156"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.657244"
                                 y3="0.991945"
                                 z3="13.099803"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.606256"
                                 y3="-0.519048"
                                 z3="12.408967"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.114712"
                                 y3="1.201497"
                                 z3="13.869473"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.27027"
                                 y3="1.152546"
                                 z3="14.278225"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.768096"
                                 y3="8.334614"
                                 z3="10.411367"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.72368"
                                 y3="9.624587"
                                 z3="10.351215"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.195919"
                                 y3="8.739662"
                                 z3="9.658522"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.130476"
                                 y3="7.895293"
                                 z3="12.139815"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0826,2.3774,10.0437;4.4943,5.2543,9.0893;4.3682,8.1861,13.7753;4.7529,5.1795,7.4455;5.8858,4.8454,9.8908;1.5433,1.8116,9.7551;4.1742,1.4953,9.1575;3.9659,6.9415,9.5374;4.4545,9.799,14.1723;5.3259,7.2022,14.9827;2.7827,7.7002,13.7665;3.1245,4.1326,9.5492;3.4666,2.2813,11.8263;2.1209,.9526,16.0844;2.5069,4.1489,17.0147;4.9868,6.561,16.6588;2.059,4.5776,18.5594;1.2785,4.5141,15.9621;2.9101,-.427,16.5731;.5038,.8178,16.4521;4.0344,5.0182,16.5294;4.1659,7.6871,17.5592;2.858,2.358,16.9907;6.4511,6.2241,17.3812;3.6572,.9919,13.0998;3.6063,-.519,12.409;5.1147,1.2015,13.8695;2.2703,1.1525,14.2782;4.7681,8.3346,10.4114;3.7237,9.6246,10.3512;6.1959,8.7397,9.6585;5.1305,7.8953,12.1398;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62873318</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00192012</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">0.00049701</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">0.00192012</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049701</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09784256</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">0.02338048</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="3.068591"
                                 y3="2.357211"
                                 z3="10.054959"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.48228"
                                 y3="5.25081"
                                 z3="9.099617"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.391045"
                                 y3="8.229877"
                                 z3="13.787441"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.728725"
                                 y3="5.202267"
                                 z3="7.453242"/>
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                                 id="a5"
                                 x3="5.882525"
                                 y3="4.838963"
                                 z3="9.884796"/>
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                                 id="a6"
                                 x3="1.515356"
                                 y3="1.811365"
                                 z3="9.805629"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.128447"
                                 y3="1.457037"
                                 z3="9.149237"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.955244"
                                 y3="6.930377"
                                 z3="9.575945"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.534404"
                                 y3="9.838894"
                                 z3="14.185365"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.327967"
                                 y3="7.222081"
                                 z3="14.993382"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.790722"
                                 y3="7.798027"
                                 z3="13.784085"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.12697"
                                 y3="4.107601"
                                 z3="9.548122"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.48598"
                                 y3="2.26498"
                                 z3="11.831867"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.121079"
                                 y3="0.936927"
                                 z3="16.078057"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.504013"
                                 y3="4.14353"
                                 z3="16.975069"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.9756"
                                 y3="6.559594"
                                 z3="16.658181"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.026963"
                                 y3="4.586558"
                                 z3="18.506914"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.298197"
                                 y3="4.506145"
                                 z3="15.895452"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.907822"
                                 y3="-0.439276"
                                 z3="16.581087"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.501402"
                                 y3="0.807031"
                                 z3="16.438182"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.041272"
                                 y3="5.006186"
                                 z3="16.510099"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.136115"
                                 y3="7.670644"
                                 z3="17.559611"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.850504"
                                 y3="2.351725"
                                 z3="16.972606"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.436941"
                                 y3="6.232346"
                                 z3="17.390943"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.679503"
                                 y3="0.975783"
                                 z3="13.104855"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.643061"
                                 y3="-0.537996"
                                 z3="12.419731"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.131435"
                                 y3="1.205546"
                                 z3="13.879257"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.282893"
                                 y3="1.133137"
                                 z3="14.273773"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.762652"
                                 y3="8.337333"
                                 z3="10.422113"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.717773"
                                 y3="9.625661"
                                 z3="10.354606"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.181954"
                                 y3="8.729131"
                                 z3="9.646751"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.146006"
                                 y3="7.920489"
                                 z3="12.152859"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0686,2.3572,10.055;4.4823,5.2508,9.0996;4.391,8.2299,13.7874;4.7287,5.2023,7.4532;5.8825,4.839,9.8848;1.5154,1.8114,9.8056;4.1284,1.457,9.1492;3.9552,6.9304,9.5759;4.5344,9.8389,14.1854;5.328,7.2221,14.9934;2.7907,7.798,13.7841;3.127,4.1076,9.5481;3.486,2.265,11.8319;2.1211,.9369,16.0781;2.504,4.1435,16.9751;4.9756,6.5596,16.6582;2.027,4.5866,18.5069;1.2982,4.5061,15.8955;2.9078,-.4393,16.5811;.5014,.807,16.4382;4.0413,5.0062,16.5101;4.1361,7.6706,17.5596;2.8505,2.3517,16.9726;6.4369,6.2323,17.3909;3.6795,.9758,13.1049;3.6431,-.538,12.4197;5.1314,1.2055,13.8793;2.2829,1.1331,14.2738;4.7627,8.3373,10.4221;3.7178,9.6257,10.3546;6.182,8.7291,9.6468;5.146,7.9205,12.1529;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62909363</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00245914</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">0.00076755</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">0.00245914</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00076755</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16883547</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">0.04503499</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="3.024596"
                                 y3="2.312988"
                                 z3="10.00881"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.483625"
                                 y3="5.210954"
                                 z3="9.128654"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.408874"
                                 y3="8.323526"
                                 z3="13.82455"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.768497"
                                 y3="5.216491"
                                 z3="7.488039"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.861575"
                                 y3="4.761396"
                                 z3="9.932392"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.458566"
                                 y3="1.797693"
                                 z3="9.777072"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.054758"
                                 y3="1.39083"
                                 z3="9.090904"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.949903"
                                 y3="6.873876"
                                 z3="9.654536"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.630123"
                                 y3="9.935254"
                                 z3="14.17378"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.317764"
                                 y3="7.311204"
                                 z3="15.049021"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.790469"
                                 y3="7.966862"
                                 z3="13.842189"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.110079"
                                 y3="4.064015"
                                 z3="9.50603"/>
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                                 id="a13"
                                 x3="3.45826"
                                 y3="2.2135"
                                 z3="11.781601"/>
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                                 x3="2.155793"
                                 y3="0.931522"
                                 z3="16.054726"/>
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                                 id="a15"
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                                 y3="4.148054"
                                 z3="16.947787"/>
                           <atom elementType="V"
                                 id="a16"
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                                 y3="-0.435092"
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                                 id="a20"
                                 x3="0.542206"
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                                 id="a21"
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                                 z3="16.524058"/>
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                                 id="a22"
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                                 y3="7.694574"
                                 z3="17.595986"/>
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                                 z3="16.917938"/>
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                                 id="a24"
                                 x3="6.405572"
                                 y3="6.320296"
                                 z3="17.451537"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.672564"
                                 y3="0.935367"
                                 z3="13.061282"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.635071"
                                 y3="-0.585373"
                                 z3="12.391116"/>
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                                 id="a27"
                                 x3="5.131997"
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                                 z3="13.816602"/>
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                                 id="a28"
                                 x3="2.290367"
                                 y3="1.106133"
                                 z3="14.246422"/>
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                                 id="a29"
                                 x3="4.759915"
                                 y3="8.304248"
                                 z3="10.4555"/>
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                                 id="a30"
                                 x3="3.719746"
                                 y3="9.594065"
                                 z3="10.352608"/>
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                                 id="a31"
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                                 z3="9.668346"/>
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                                 id="a32"
                                 x3="5.142891"
                                 y3="7.930231"
                                 z3="12.198204"/>
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                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0246,2.313,10.0088;4.4836,5.211,9.1287;4.4089,8.3235,13.8246;4.7685,5.2165,7.488;5.8616,4.7614,9.9324;1.4586,1.7977,9.7771;4.0548,1.3908,9.0909;3.9499,6.8739,9.6545;4.6301,9.9353,14.1738;5.3178,7.3112,15.049;2.7905,7.9669,13.8422;3.1101,4.064,9.506;3.4583,2.2135,11.7816;2.1558,.9315,16.0547;2.5259,4.1481,16.9478;4.9487,6.6155,16.697;2.0192,4.5604,18.4783;1.3356,4.5192,15.854;2.9556,-.4351,16.5638;.5422,.8023,16.4412;4.0638,5.0336,16.5241;4.0663,7.6946,17.596;2.8949,2.3604,16.9179;6.4056,6.3203,17.4515;3.6726,.9354,13.0613;3.6351,-.5854,12.3911;5.132,1.1784,13.8166;2.2904,1.1061,14.2464;4.7599,8.3042,10.4555;3.7197,9.5941,10.3526;6.18,8.6676,9.6683;5.1429,7.9302,12.1982;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62957755</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00401315</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">0.00093595</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">0.00401315</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00093595</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10926108</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">0.03172358</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="3.023124"
                                 y3="2.347622"
                                 z3="10.057853"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.471847"
                                 y3="5.225306"
                                 z3="9.153202"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.416959"
                                 y3="8.306505"
                                 z3="13.791606"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.733274"
                                 y3="5.177255"
                                 z3="7.509248"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.854617"
                                 y3="4.779904"
                                 z3="9.95055"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.44862"
                                 y3="1.836301"
                                 z3="9.886333"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.011666"
                                 y3="1.440606"
                                 z3="9.079938"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.969736"
                                 y3="6.912521"
                                 z3="9.629106"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.600235"
                                 y3="9.913285"
                                 z3="14.181608"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.312182"
                                 y3="7.278249"
                                 z3="15.01288"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.804497"
                                 y3="7.921615"
                                 z3="13.765337"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.088317"
                                 y3="4.107368"
                                 z3="9.583086"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.541319"
                                 y3="2.216854"
                                 z3="11.80643"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.157204"
                                 y3="0.921518"
                                 z3="16.046231"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.50367"
                                 y3="4.137821"
                                 z3="16.963118"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.926139"
                                 y3="6.600371"
                                 z3="16.66426"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.035423"
                                 y3="4.551424"
                                 z3="18.505421"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.286169"
                                 y3="4.505149"
                                 z3="15.898202"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.965269"
                                 y3="-0.440123"
                                 z3="16.55529"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.54149"
                                 y3="0.772595"
                                 z3="16.415506"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.031548"
                                 y3="5.022498"
                                 z3="16.502352"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.043747"
                                 y3="7.69521"
                                 z3="17.544045"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.873355"
                                 y3="2.350785"
                                 z3="16.929341"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.374535"
                                 y3="6.302521"
                                 z3="17.43358"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.70224"
                                 y3="0.91906"
                                 z3="13.072633"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.639524"
                                 y3="-0.590355"
                                 z3="12.378214"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.155261"
                                 y3="1.113532"
                                 z3="13.853759"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.306221"
                                 y3="1.103976"
                                 z3="14.239974"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.791938"
                                 y3="8.336626"
                                 z3="10.428908"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.757388"
                                 y3="9.632087"
                                 z3="10.334058"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.207866"
                                 y3="8.6945"
                                 z3="9.631993"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.188067"
                                 y3="7.9674"
                                 z3="12.169773"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0231,2.3476,10.0579;4.4718,5.2253,9.1532;4.417,8.3065,13.7916;4.7333,5.1773,7.5092;5.8546,4.7799,9.9505;1.4486,1.8363,9.8863;4.0117,1.4406,9.0799;3.9697,6.9125,9.6291;4.6002,9.9133,14.1816;5.3122,7.2782,15.0129;2.8045,7.9216,13.7653;3.0883,4.1074,9.5831;3.5413,2.2169,11.8064;2.1572,.9215,16.0462;2.5037,4.1378,16.9631;4.9261,6.6004,16.6643;2.0354,4.5514,18.5054;1.2862,4.5051,15.8982;2.9653,-.4401,16.5553;.5415,.7726,16.4155;4.0315,5.0225,16.5024;4.0437,7.6952,17.544;2.8734,2.3508,16.9293;6.3745,6.3025,17.4336;3.7022,.9191,13.0726;3.6395,-.5904,12.3782;5.1553,1.1135,13.8538;2.3062,1.104,14.24;4.7919,8.3366,10.4289;3.7574,9.6321,10.3341;6.2079,8.6945,9.632;5.1881,7.9674,12.1698;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62969886</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00293179</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">0.00073743</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">0.00293179</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00073743</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30042627</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">0.07613924</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="2.973017"
                                 y3="2.407252"
                                 z3="10.174592"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.413814"
                                 y3="5.235192"
                                 z3="9.24125"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.455571"
                                 y3="8.325329"
                                 z3="13.749792"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.595343"
                                 y3="5.098562"
                                 z3="7.59123"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.810172"
                                 y3="4.756342"
                                 z3="9.994056"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.383888"
                                 y3="1.918053"
                                 z3="10.186759"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.811942"
                                 y3="1.545957"
                                 z3="9.02725"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.024761"
                                 y3="6.97089"
                                 z3="9.640795"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.60057"
                                 y3="9.916604"
                                 z3="14.210325"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.29799"
                                 y3="7.247492"
                                 z3="14.963391"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.848064"
                                 y3="7.927961"
                                 z3="13.633756"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.008484"
                                 y3="4.188818"
                                 z3="9.778424"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.727964"
                                 y3="2.164627"
                                 z3="11.823869"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.188831"
                                 y3="0.887056"
                                 z3="16.009023"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.458068"
                                 y3="4.128667"
                                 z3="16.924085"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.858964"
                                 y3="6.596052"
                                 z3="16.611232"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.017088"
                                 y3="4.557415"
                                 z3="18.469881"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.220235"
                                 y3="4.476741"
                                 z3="15.875748"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.033383"
                                 y3="-0.439485"
                                 z3="16.549842"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.571649"
                                 y3="0.678667"
                                 z3="16.340164"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.977648"
                                 y3="5.011695"
                                 z3="16.432115"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.933553"
                                 y3="7.697569"
                                 z3="17.435986"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.829598"
                                 y3="2.343246"
                                 z3="16.908344"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.276147"
                                 y3="6.318112"
                                 z3="17.442649"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.794212"
                                 y3="0.847097"
                                 z3="13.076573"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.709101"
                                 y3="-0.645761"
                                 z3="12.347424"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.223512"
                                 y3="0.975572"
                                 z3="13.912856"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.365427"
                                 y3="1.048424"
                                 z3="14.202985"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.88375"
                                 y3="8.394655"
                                 z3="10.401263"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.878826"
                                 y3="9.713241"
                                 z3="10.287908"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.298532"
                                 y3="8.70379"
                                 z3="9.583536"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.293336"
                                 y3="8.064153"
                                 z3="12.146735"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:2.973,2.4073,10.1746;4.4138,5.2352,9.2413;4.4556,8.3253,13.7498;4.5953,5.0986,7.5912;5.8102,4.7563,9.9941;1.3839,1.9181,10.1868;3.8119,1.546,9.0273;4.0248,6.9709,9.6408;4.6006,9.9166,14.2103;5.298,7.2475,14.9634;2.8481,7.928,13.6338;3.0085,4.1888,9.7784;3.728,2.1646,11.8239;2.1888,.8871,16.009;2.4581,4.1287,16.9241;4.859,6.5961,16.6112;2.0171,4.5574,18.4699;1.2202,4.4767,15.8757;3.0334,-.4395,16.5498;.5716,.6787,16.3402;3.9776,5.0117,16.4321;3.9336,7.6976,17.436;2.8296,2.3432,16.9083;6.2761,6.3181,17.4426;3.7942,.8471,13.0766;3.7091,-.6458,12.3474;5.2235,.9756,13.9129;2.3654,1.0484,14.203;4.8838,8.3947,10.4013;3.8788,9.7132,10.2879;6.2985,8.7038,9.5835;5.2933,8.0642,12.1467;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62932143</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00480034</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">0.00115144</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">0.00480034</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00115144</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07575691</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">0.02843349</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="3.016751"
                                 y3="2.410361"
                                 z3="10.190848"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.441445"
                                 y3="5.256276"
                                 z3="9.197309"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.434616"
                                 y3="8.292341"
                                 z3="13.741329"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.592884"
                                 y3="5.136144"
                                 z3="7.543539"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.864158"
                                 y3="4.809789"
                                 z3="9.920494"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.421819"
                                 y3="1.938359"
                                 z3="10.196374"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.858283"
                                 y3="1.519708"
                                 z3="9.069711"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.006821"
                                 y3="6.974692"
                                 z3="9.61923"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.55841"
                                 y3="9.881621"
                                 z3="14.216107"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.297896"
                                 y3="7.217446"
                                 z3="14.944513"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.83511"
                                 y3="7.868682"
                                 z3="13.626725"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.069687"
                                 y3="4.183649"
                                 z3="9.766351"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.752264"
                                 y3="2.191316"
                                 z3="11.851848"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.153149"
                                 y3="0.897678"
                                 z3="16.015161"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.462404"
                                 y3="4.121991"
                                 z3="16.947268"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.880099"
                                 y3="6.569606"
                                 z3="16.599592"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.04031"
                                 y3="4.553483"
                                 z3="18.497971"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.21591"
                                 y3="4.483298"
                                 z3="15.913058"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.957626"
                                 y3="-0.455996"
                                 z3="16.549608"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.527903"
                                 y3="0.72882"
                                 z3="16.330527"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.980136"
                                 y3="4.994944"
                                 z3="16.433925"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.981817"
                                 y3="7.680052"
                                 z3="17.442183"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.81707"
                                 y3="2.333202"
                                 z3="16.929447"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.309926"
                                 y3="6.277166"
                                 z3="17.405432"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.791837"
                                 y3="0.867908"
                                 z3="13.100018"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.692149"
                                 y3="-0.622551"
                                 z3="12.368583"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.218683"
                                 y3="0.980451"
                                 z3="13.942619"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.3553"
                                 y3="1.080729"
                                 z3="14.2140"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.855073"
                                 y3="8.396452"
                                 z3="10.394338"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.834343"
                                 y3="9.703421"
                                 z3="10.296946"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.263017"
                                 y3="8.7285"
                                 z3="9.573114"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.276546"
                                 y3="8.060446"
                                 z3="12.135666"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0168,2.4104,10.1908;4.4414,5.2563,9.1973;4.4346,8.2923,13.7413;4.5929,5.1361,7.5435;5.8642,4.8098,9.9205;1.4218,1.9384,10.1964;3.8583,1.5197,9.0697;4.0068,6.9747,9.6192;4.5584,9.8816,14.2161;5.2979,7.2174,14.9445;2.8351,7.8687,13.6267;3.0697,4.1836,9.7664;3.7523,2.1913,11.8518;2.1531,.8977,16.0152;2.4624,4.122,16.9473;4.8801,6.5696,16.5996;2.0403,4.5535,18.498;1.2159,4.4833,15.9131;2.9576,-.456,16.5496;.5279,.7288,16.3305;3.9801,4.9949,16.4339;3.9818,7.6801,17.4422;2.8171,2.3332,16.9294;6.3099,6.2772,17.4054;3.7918,.8679,13.1;3.6921,-.6226,12.3686;5.2187,.9805,13.9426;2.3553,1.0807,14.214;4.8551,8.3965,10.3943;3.8343,9.7034,10.2969;6.263,8.7285,9.5731;5.2765,8.0604,12.1357;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62961094</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00230195</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">0.00077385</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">0.00230195</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00077385</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06176367</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">0.02166125</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="3.037614"
                                 y3="2.39316"
                                 z3="10.1735"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.447321"
                                 y3="5.26141"
                                 z3="9.157995"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.425742"
                                 y3="8.287792"
                                 z3="13.754153"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.585993"
                                 y3="5.180676"
                                 z3="7.500636"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.884006"
                                 y3="4.822361"
                                 z3="9.85873"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.44369"
                                 y3="1.918007"
                                 z3="10.148677"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.908614"
                                 y3="1.481667"
                                 z3="9.092786"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.984671"
                                 y3="6.958874"
                                 z3="9.63101"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.566336"
                                 y3="9.878762"
                                 z3="14.21916"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.296764"
                                 y3="7.213603"
                                 z3="14.952162"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.822464"
                                 y3="7.874014"
                                 z3="13.66089"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.0979"
                                 y3="4.159232"
                                 z3="9.719574"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.727453"
                                 y3="2.209827"
                                 z3="11.856804"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.131426"
                                 y3="0.904355"
                                 z3="16.021438"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.465644"
                                 y3="4.123961"
                                 z3="16.95249"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.901044"
                                 y3="6.558326"
                                 z3="16.61095"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.035992"
                                 y3="4.555802"
                                 z3="18.501021"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.227698"
                                 y3="4.493054"
                                 z3="15.911129"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.914698"
                                 y3="-0.460349"
                                 z3="16.559596"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.502863"
                                 y3="0.759613"
                                 z3="16.331383"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.990394"
                                 y3="4.990007"
                                 z3="16.446542"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.021671"
                                 y3="7.667178"
                                 z3="17.475184"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.812796"
                                 y3="2.333193"
                                 z3="16.932833"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.341857"
                                 y3="6.253721"
                                 z3="17.392519"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.786906"
                                 y3="0.892249"
                                 z3="13.11187"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.714045"
                                 y3="-0.605036"
                                 z3="12.391877"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.209717"
                                 y3="1.036866"
                                 z3="13.956257"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.345292"
                                 y3="1.088272"
                                 z3="14.221469"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.832204"
                                 y3="8.383471"
                                 z3="10.401617"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.809306"
                                 y3="9.688841"
                                 z3="10.305865"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.240269"
                                 y3="8.718478"
                                 z3="9.581864"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.251051"
                                 y3="8.038599"
                                 z3="12.141854"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0376,2.3932,10.1735;4.4473,5.2614,9.158;4.4257,8.2878,13.7542;4.586,5.1807,7.5006;5.884,4.8224,9.8587;1.4437,1.918,10.1487;3.9086,1.4817,9.0928;3.9847,6.9589,9.631;4.5663,9.8788,14.2192;5.2968,7.2136,14.9522;2.8225,7.874,13.6609;3.0979,4.1592,9.7196;3.7275,2.2098,11.8568;2.1314,.9044,16.0214;2.4656,4.124,16.9525;4.901,6.5583,16.6109;2.036,4.5558,18.501;1.2277,4.4931,15.9111;2.9147,-.4603,16.5596;.5029,.7596,16.3314;3.9904,4.99,16.4465;4.0217,7.6672,17.4752;2.8128,2.3332,16.9328;6.3419,6.2537,17.3925;3.7869,.8922,13.1119;3.714,-.605,12.3919;5.2097,1.0369,13.9563;2.3453,1.0883,14.2215;4.8322,8.3835,10.4016;3.8093,9.6888,10.3059;6.2403,8.7185,9.5819;5.2511,8.0386,12.1419;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62995264</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00202547</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">0.00056951</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">0.00202547</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00056951</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13374135</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">0.05706030</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="3.110586"
                                 y3="2.40802"
                                 z3="10.244734"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.430268"
                                 y3="5.30026"
                                 z3="9.128998"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.414316"
                                 y3="8.234866"
                                 z3="13.727885"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.45545"
                                 y3="5.219846"
                                 z3="7.465983"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.921113"
                                 y3="4.89134"
                                 z3="9.729493"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.520986"
                                 y3="1.919374"
                                 z3="10.264162"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.962133"
                                 y3="1.501154"
                                 z3="9.145195"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.97223"
                                 y3="6.98888"
                                 z3="9.633799"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.519526"
                                 y3="9.803558"
                                 z3="14.27141"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.29406"
                                 y3="7.119794"
                                 z3="14.881151"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.822023"
                                 y3="7.791378"
                                 z3="13.59962"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.147603"
                                 y3="4.173739"
                                 z3="9.787357"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.844047"
                                 y3="2.229556"
                                 z3="11.910429"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.056437"
                                 y3="0.911842"
                                 z3="16.005828"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.429154"
                                 y3="4.124425"
                                 z3="16.964291"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.935937"
                                 y3="6.479965"
                                 z3="16.555105"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.051825"
                                 y3="4.574774"
                                 z3="18.521353"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.17286"
                                 y3="4.518521"
                                 z3="15.954237"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.790499"
                                 y3="-0.469508"
                                 z3="16.570645"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.414301"
                                 y3="0.799756"
                                 z3="16.250874"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.958182"
                                 y3="4.951275"
                                 z3="16.407424"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.128172"
                                 y3="7.616898"
                                 z3="17.451643"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.729774"
                                 y3="2.325535"
                                 z3="16.94658"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.391138"
                                 y3="6.11998"
                                 z3="17.285848"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.840656"
                                 y3="0.917095"
                                 z3="13.175359"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.812191"
                                 y3="-0.583678"
                                 z3="12.459775"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.219952"
                                 y3="1.080219"
                                 z3="14.08543"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.347697"
                                 y3="1.101472"
                                 z3="14.216624"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.816742"
                                 y3="8.427941"
                                 z3="10.381032"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.782544"
                                 y3="9.725135"
                                 z3="10.296611"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.210645"
                                 y3="8.770414"
                                 z3="9.540578"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.260393"
                                 y3="8.086159"
                                 z3="12.114381"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.1106,2.408,10.2447;4.4303,5.3003,9.129;4.4143,8.2349,13.7279;4.4554,5.2198,7.466;5.9211,4.8913,9.7295;1.521,1.9194,10.2642;3.9621,1.5012,9.1452;3.9722,6.9889,9.6338;4.5195,9.8036,14.2714;5.2941,7.1198,14.8812;2.822,7.7914,13.5996;3.1476,4.1737,9.7874;3.844,2.2296,11.9104;2.0564,.9118,16.0058;2.4292,4.1244,16.9643;4.9359,6.48,16.5551;2.0518,4.5748,18.5214;1.1729,4.5185,15.9542;2.7905,-.4695,16.5706;.4143,.7998,16.2509;3.9582,4.9513,16.4074;4.1282,7.6169,17.4516;2.7298,2.3255,16.9466;6.3911,6.12,17.2858;3.8407,.9171,13.1754;3.8122,-.5837,12.4598;5.22,1.0802,14.0854;2.3477,1.1015,14.2166;4.8167,8.4279,10.381;3.7825,9.7251,10.2966;6.2106,8.7704,9.5406;5.2604,8.0862,12.1144;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62975273</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00238577</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">0.00071244</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">0.00238577</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00071244</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14897174</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">0.05525661</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="3.180357"
                                 y3="2.409769"
                                 z3="10.300792"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.399438"
                                 y3="5.331302"
                                 z3="9.140431"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.416132"
                                 y3="8.206778"
                                 z3="13.701838"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.357568"
                                 y3="5.243798"
                                 z3="7.477822"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.921246"
                                 y3="4.950143"
                                 z3="9.679872"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.604564"
                                 y3="1.880248"
                                 z3="10.337225"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.040935"
                                 y3="1.528245"
                                 z3="9.187457"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.943749"
                                 y3="7.016797"
                                 z3="9.658978"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.500855"
                                 y3="9.745972"
                                 z3="14.327511"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.298212"
                                 y3="7.047052"
                                 z3="14.807979"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.830411"
                                 y3="7.754349"
                                 z3="13.53611"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.170459"
                                 y3="4.178644"
                                 z3="9.850623"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.933034"
                                 y3="2.233225"
                                 z3="11.957434"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.975935"
                                 y3="0.919032"
                                 z3="15.985205"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.399923"
                                 y3="4.125157"
                                 z3="16.960154"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.977214"
                                 y3="6.398294"
                                 z3="16.487891"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.074477"
                                 y3="4.592666"
                                 z3="18.523641"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.128152"
                                 y3="4.54477"
                                 z3="15.980072"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.654461"
                                 y3="-0.478234"
                                 z3="16.580487"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.323241"
                                 y3="0.846175"
                                 z3="16.162225"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.931691"
                                 y3="4.91375"
                                 z3="16.35436"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.248077"
                                 y3="7.551971"
                                 z3="17.428766"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.653678"
                                 y3="2.318441"
                                 z3="16.944677"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.443317"
                                 y3="5.971008"
                                 z3="17.157903"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.889647"
                                 y3="0.935555"
                                 z3="13.240491"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.930385"
                                 y3="-0.574456"
                                 z3="12.545026"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.219054"
                                 y3="1.142962"
                                 z3="14.213156"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.3486"
                                 y3="1.105388"
                                 z3="14.210312"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.788418"
                                 y3="8.475871"
                                 z3="10.366054"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.740404"
                                 y3="9.76266"
                                 z3="10.289345"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.159137"
                                 y3="8.818884"
                                 z3="9.4884"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.280669"
                                 y3="8.163767"
                                 z3="12.091598"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.1804,2.4098,10.3008;4.3994,5.3313,9.1404;4.4161,8.2068,13.7018;4.3576,5.2438,7.4778;5.9212,4.9501,9.6799;1.6046,1.8802,10.3372;4.0409,1.5282,9.1875;3.9437,7.0168,9.659;4.5009,9.746,14.3275;5.2982,7.0471,14.808;2.8304,7.7543,13.5361;3.1705,4.1786,9.8506;3.933,2.2332,11.9574;1.9759,.919,15.9852;2.3999,4.1252,16.9602;4.9772,6.3983,16.4879;2.0745,4.5927,18.5236;1.1282,4.5448,15.9801;2.6545,-.4782,16.5805;.3232,.8462,16.1622;3.9317,4.9138,16.3544;4.2481,7.552,17.4288;2.6537,2.3184,16.9447;6.4433,5.971,17.1579;3.8896,.9356,13.2405;3.9304,-.5745,12.545;5.2191,1.143,14.2132;2.3486,1.1054,14.2103;4.7884,8.4759,10.3661;3.7404,9.7627,10.2893;6.1591,8.8189,9.4884;5.2807,8.1638,12.0916;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62905393</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00340666</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">0.00098942</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">0.00340666</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00098942</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08707472</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">0.02322279</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="3.162804"
                                 y3="2.407383"
                                 z3="10.29195"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.41374"
                                 y3="5.324074"
                                 z3="9.160578"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.40709"
                                 y3="8.227522"
                                 z3="13.706815"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.403773"
                                 y3="5.228599"
                                 z3="7.497833"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.923326"
                                 y3="4.942026"
                                 z3="9.730817"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.581185"
                                 y3="1.896622"
                                 z3="10.341347"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.998305"
                                 y3="1.524766"
                                 z3="9.159713"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.941448"
                                 y3="7.012394"
                                 z3="9.657358"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.474306"
                                 y3="9.77701"
                                 z3="14.308175"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.291942"
                                 y3="7.08574"
                                 z3="14.828867"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.824512"
                                 y3="7.763409"
                                 z3="13.537029"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.165923"
                                 y3="4.179617"
                                 z3="9.853001"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.93761"
                                 y3="2.204252"
                                 z3="11.934798"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.000819"
                                 y3="0.927485"
                                 z3="15.985834"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.422092"
                                 y3="4.125898"
                                 z3="16.957811"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.964048"
                                 y3="6.430751"
                                 z3="16.503852"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.086733"
                                 y3="4.591939"
                                 z3="18.519395"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.15061"
                                 y3="4.534005"
                                 z3="15.972344"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.6753"
                                 y3="-0.475312"
                                 z3="16.572335"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.349395"
                                 y3="0.862964"
                                 z3="16.174209"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.94932"
                                 y3="4.926795"
                                 z3="16.360179"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.200778"
                                 y3="7.570781"
                                 z3="17.434658"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.689342"
                                 y3="2.320973"
                                 z3="16.946718"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.429039"
                                 y3="6.030772"
                                 z3="17.192028"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.876565"
                                 y3="0.901293"
                                 z3="13.210627"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.860715"
                                 y3="-0.603744"
                                 z3="12.502549"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.227731"
                                 y3="1.055888"
                                 z3="14.162648"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.35669"
                                 y3="1.107685"
                                 z3="14.206629"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.794184"
                                 y3="8.4624"
                                 z3="10.372572"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.752259"
                                 y3="9.754417"
                                 z3="10.288849"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.169353"
                                 y3="8.799193"
                                 z3="9.499859"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.282503"
                                 y3="8.162386"
                                 z3="12.102456"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.1628,2.4074,10.2919;4.4137,5.3241,9.1606;4.4071,8.2275,13.7068;4.4038,5.2286,7.4978;5.9233,4.942,9.7308;1.5812,1.8966,10.3413;3.9983,1.5248,9.1597;3.9414,7.0124,9.6574;4.4743,9.777,14.3082;5.2919,7.0857,14.8289;2.8245,7.7634,13.537;3.1659,4.1796,9.853;3.9376,2.2043,11.9348;2.0008,.9275,15.9858;2.4221,4.1259,16.9578;4.964,6.4308,16.5039;2.0867,4.5919,18.5194;1.1506,4.534,15.9723;2.6753,-.4753,16.5723;.3494,.863,16.1742;3.9493,4.9268,16.3602;4.2008,7.5708,17.4347;2.6893,2.321,16.9467;6.429,6.0308,17.192;3.8766,.9013,13.2106;3.8607,-.6037,12.5025;5.2277,1.0559,14.1626;2.3567,1.1077,14.2066;4.7942,8.4624,10.3726;3.7523,9.7544,10.2888;6.1694,8.7992,9.4999;5.2825,8.1624,12.1025;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">-10.62942169</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00139521</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">0.00044290</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">0.00139521</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044290</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07655414</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">0.03023775</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="3.127355"
                                 y3="2.393092"
                                 z3="10.252623"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.4157"
                                 y3="5.304842"
                                 z3="9.170867"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.408239"
                                 y3="8.260259"
                                 z3="13.726771"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.45441"
                                 y3="5.222006"
                                 z3="7.507855"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.905118"
                                 y3="4.908173"
                                 z3="9.781735"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.544007"
                                 y3="1.886419"
                                 z3="10.284791"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.971038"
                                 y3="1.509474"
                                 z3="9.12685"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.93511"
                                 y3="6.990424"
                                 z3="9.672088"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.493728"
                                 y3="9.826876"
                                 z3="14.279256"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.289753"
                                 y3="7.143492"
                                 z3="14.875661"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.819481"
                                 y3="7.809037"
                                 z3="13.57877"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.137468"
                                 y3="4.16647"
                                 z3="9.816219"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.884898"
                                 y3="2.191746"
                                 z3="11.902515"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.034831"
                                 y3="0.926579"
                                 z3="15.992483"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.444824"
                                 y3="4.126905"
                                 z3="16.944643"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.950729"
                                 y3="6.474834"
                                 z3="16.542538"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.068852"
                                 y3="4.586764"
                                 z3="18.498543"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.190968"
                                 y3="4.519517"
                                 z3="15.931104"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.722553"
                                 y3="-0.4728"
                                 z3="16.571401"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.387135"
                                 y3="0.859032"
                                 z3="16.208497"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.97644"
                                 y3="4.945868"
                                 z3="16.384453"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.14671"
                                 y3="7.594544"
                                 z3="17.463816"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.737308"
                                 y3="2.325123"
                                 z3="16.936122"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.413761"
                                 y3="6.107326"
                                 z3="17.252227"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.855487"
                                 y3="0.887339"
                                 z3="13.176866"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.819471"
                                 y3="-0.616897"
                                 z3="12.467769"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.228709"
                                 y3="1.035237"
                                 z3="14.097897"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.359607"
                                 y3="1.099842"
                                 z3="14.206661"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.802091"
                                 y3="8.432178"
                                 z3="10.386709"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.775533"
                                 y3="9.735823"
                                 z3="10.29139"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.18718"
                                 y3="8.751346"
                                 z3="9.52337"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.274943"
                                 y3="8.129112"
                                 z3="12.121343"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.1274,2.3931,10.2526;4.4157,5.3048,9.1709;4.4082,8.2603,13.7268;4.4544,5.222,7.5079;5.9051,4.9082,9.7817;1.544,1.8864,10.2848;3.971,1.5095,9.1268;3.9351,6.9904,9.6721;4.4937,9.8269,14.2793;5.2898,7.1435,14.8757;2.8195,7.809,13.5788;3.1375,4.1665,9.8162;3.8849,2.1917,11.9025;2.0348,.9266,15.9925;2.4448,4.1269,16.9446;4.9507,6.4748,16.5425;2.0689,4.5868,18.4985;1.191,4.5195,15.9311;2.7226,-.4728,16.5714;.3871,.859,16.2085;3.9764,4.9459,16.3845;4.1467,7.5945,17.4638;2.7373,2.3251,16.9361;6.4138,6.1073,17.2522;3.8555,.8873,13.1769;3.8195,-.6169,12.4678;5.2287,1.0352,14.0979;2.3596,1.0998,14.2067;4.8021,8.4322,10.3867;3.7755,9.7358,10.2914;6.1872,8.7513,9.5234;5.2749,8.1291,12.1213;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">40</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62972980</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00097576</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">0.00035661</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">0.00097576</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00035661</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05428607</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">0.01516529</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="3.128167"
                                 y3="2.375111"
                                 z3="10.238707"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.405371"
                                 y3="5.302164"
                                 z3="9.183266"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.416957"
                                 y3="8.279497"
                                 z3="13.739139"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.461892"
                                 y3="5.236464"
                                 z3="7.519959"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.891238"
                                 y3="4.909978"
                                 z3="9.805494"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.548763"
                                 y3="1.855524"
                                 z3="10.25738"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.989351"
                                 y3="1.500136"
                                 z3="9.119391"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.906559"
                                 y3="6.978326"
                                 z3="9.699944"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.523306"
                                 y3="9.849634"
                                 z3="14.278336"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.295241"
                                 y3="7.164074"
                                 z3="14.891463"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.822243"
                                 y3="7.844916"
                                 z3="13.605628"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.128864"
                                 y3="4.148865"
                                 z3="9.803289"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.873848"
                                 y3="2.183136"
                                 z3="11.894444"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.03177"
                                 y3="0.930228"
                                 z3="15.993308"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.452042"
                                 y3="4.130506"
                                 z3="16.918695"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.960722"
                                 y3="6.479499"
                                 z3="16.552312"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.043789"
                                 y3="4.599243"
                                 z3="18.461782"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.220265"
                                 y3="4.517191"
                                 z3="15.876818"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.710301"
                                 y3="-0.471354"
                                 z3="16.578177"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.383851"
                                 y3="0.875289"
                                 z3="16.211048"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.995266"
                                 y3="4.945733"
                                 z3="16.385357"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.151225"
                                 y3="7.588205"
                                 z3="17.482425"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.747142"
                                 y3="2.328273"
                                 z3="16.927924"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.426092"
                                 y3="6.113931"
                                 z3="17.258243"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.852679"
                                 y3="0.883203"
                                 z3="13.173728"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.819579"
                                 y3="-0.624509"
                                 z3="12.471903"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.228471"
                                 y3="1.04126"
                                 z3="14.089697"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.359966"
                                 y3="1.093878"
                                 z3="14.207234"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.786752"
                                 y3="8.420892"
                                 z3="10.396487"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.764627"
                                 y3="9.728187"
                                 z3="10.30253"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.165806"
                                 y3="8.729214"
                                 z3="9.520203"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.271296"
                                 y3="8.123292"
                                 z3="12.129525"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.1282,2.3751,10.2387;4.4054,5.3022,9.1833;4.417,8.2795,13.7391;4.4619,5.2365,7.52;5.8912,4.91,9.8055;1.5488,1.8555,10.2574;3.9894,1.5001,9.1194;3.9066,6.9783,9.6999;4.5233,9.8496,14.2783;5.2952,7.1641,14.8915;2.8222,7.8449,13.6056;3.1289,4.1489,9.8033;3.8738,2.1831,11.8944;2.0318,.9302,15.9933;2.452,4.1305,16.9187;4.9607,6.4795,16.5523;2.0438,4.5992,18.4618;1.2203,4.5172,15.8768;2.7103,-.4714,16.5782;.3839,.8753,16.211;3.9953,4.9457,16.3854;4.1512,7.5882,17.4824;2.7471,2.3283,16.9279;6.4261,6.1139,17.2582;3.8527,.8832,13.1737;3.8196,-.6245,12.4719;5.2285,1.0413,14.0897;2.36,1.0939,14.2072;4.7868,8.4209,10.3965;3.7646,9.7282,10.3025;6.1658,8.7292,9.5202;5.2713,8.1233,12.1295;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">41</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62976142</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00087460</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">0.00027980</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">0.00087460</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00027980</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07947252</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">0.02388231</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="3.120032"
                                 y3="2.349323"
                                 z3="10.22235"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.37785"
                                 y3="5.291239"
                                 z3="9.213149"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.433539"
                                 y3="8.31689"
                                 z3="13.758688"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.444314"
                                 y3="5.250401"
                                 z3="7.549415"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.859674"
                                 y3="4.889106"
                                 z3="9.838333"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.547776"
                                 y3="1.808846"
                                 z3="10.242229"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.988933"
                                 y3="1.498016"
                                 z3="9.090493"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.875595"
                                 y3="6.959009"
                                 z3="9.755803"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.569631"
                                 y3="9.889938"
                                 z3="14.283279"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.29878"
                                 y3="7.199368"
                                 z3="14.91774"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.830686"
                                 y3="7.909828"
                                 z3="13.634917"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.09828"
                                 y3="4.127735"
                                 z3="9.805955"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.876358"
                                 y3="2.155205"
                                 z3="11.87264"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.035792"
                                 y3="0.934361"
                                 z3="15.983634"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.460972"
                                 y3="4.138467"
                                 z3="16.877828"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.964644"
                                 y3="6.497746"
                                 z3="16.570379"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.005645"
                                 y3="4.614951"
                                 z3="18.405252"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.261395"
                                 y3="4.518346"
                                 z3="15.797345"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.706431"
                                 y3="-0.464811"
                                 z3="16.583436"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.387298"
                                 y3="0.889583"
                                 z3="16.198937"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.018842"
                                 y3="4.95322"
                                 z3="16.387818"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.138457"
                                 y3="7.590979"
                                 z3="17.504408"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.759702"
                                 y3="2.336092"
                                 z3="16.906306"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.430334"
                                 y3="6.142155"
                                 z3="17.280795"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.859515"
                                 y3="0.864153"
                                 z3="13.161542"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.830812"
                                 y3="-0.648153"
                                 z3="12.469336"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.235754"
                                 y3="1.032598"
                                 z3="14.07533"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.368971"
                                 y3="1.076441"
                                 z3="14.196344"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.778689"
                                 y3="8.404754"
                                 z3="10.414368"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.770047"
                                 y3="9.721786"
                                 z3="10.309103"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.151138"
                                 y3="8.683477"
                                 z3="9.518869"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.277554"
                                 y3="8.128934"
                                 z3="12.14781"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.12,2.3493,10.2224;4.3778,5.2912,9.2131;4.4335,8.3169,13.7587;4.4443,5.2504,7.5494;5.8597,4.8891,9.8383;1.5478,1.8088,10.2422;3.9889,1.498,9.0905;3.8756,6.959,9.7558;4.5696,9.8899,14.2833;5.2988,7.1994,14.9177;2.8307,7.9098,13.6349;3.0983,4.1277,9.806;3.8764,2.1552,11.8726;2.0358,.9344,15.9836;2.461,4.1385,16.8778;4.9646,6.4977,16.5704;2.0056,4.615,18.4053;1.2614,4.5183,15.7973;2.7064,-.4648,16.5834;.3873,.8896,16.1989;4.0188,4.9532,16.3878;4.1385,7.591,17.5044;2.7597,2.3361,16.9063;6.4303,6.1422,17.2808;3.8595,.8642,13.1615;3.8308,-.6482,12.4693;5.2358,1.0326,14.0753;2.369,1.0764,14.1963;4.7787,8.4048,10.4144;3.77,9.7218,10.3091;6.1511,8.6835,9.5189;5.2776,8.1289,12.1478;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">42</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62984763</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00095500</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">0.00032312</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">0.00095500</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032312</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.20908992</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">0.06466788</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="3.085492"
                                 y3="2.289492"
                                 z3="10.178272"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.309008"
                                 y3="5.254406"
                                 z3="9.290518"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.47474"
                                 y3="8.41816"
                                 z3="13.810821"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.399477"
                                 y3="5.280381"
                                 z3="7.627692"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.776669"
                                 y3="4.81015"
                                 z3="9.920085"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.530872"
                                 y3="1.700972"
                                 z3="10.202107"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.967933"
                                 y3="1.498144"
                                 z3="9.013192"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.814447"
                                 y3="6.902361"
                                 z3="9.90251"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.689669"
                                 y3="9.997377"
                                 z3="14.291283"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.303327"
                                 y3="7.298931"
                                 z3="14.991775"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.853108"
                                 y3="8.085576"
                                 z3="13.708739"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.011847"
                                 y3="4.078348"
                                 z3="9.813628"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.8713"
                                 y3="2.08637"
                                 z3="11.81284"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.057303"
                                 y3="0.941488"
                                 z3="15.959044"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.494764"
                                 y3="4.157133"
                                 z3="16.768669"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.963149"
                                 y3="6.557561"
                                 z3="16.622947"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.911784"
                                 y3="4.651954"
                                 z3="18.245967"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.387849"
                                 y3="4.515378"
                                 z3="15.588255"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.718058"
                                 y3="-0.446656"
                                 z3="16.594639"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.408559"
                                 y3="0.913589"
                                 z3="16.176185"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.082586"
                                 y3="4.979116"
                                 z3="16.399567"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.078678"
                                 y3="7.606428"
                                 z3="17.55506"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.79993"
                                 y3="2.355265"
                                 z3="16.84848"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.425613"
                                 y3="6.242652"
                                 z3="17.358917"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.871913"
                                 y3="0.813905"
                                 z3="13.122029"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.851276"
                                 y3="-0.707447"
                                 z3="12.449627"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.253257"
                                 y3="1.006131"
                                 z3="14.024396"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.391925"
                                 y3="1.028217"
                                 z3="14.167711"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.76727"
                                 y3="8.354418"
                                 z3="10.468006"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.791377"
                                 y3="9.692589"
                                 z3="10.325621"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.124577"
                                 y3="8.558102"
                                 z3="9.531902"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.295685"
                                 y3="8.139492"
                                 z3="12.203349"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0855,2.2895,10.1783;4.309,5.2544,9.2905;4.4747,8.4182,13.8108;4.3995,5.2804,7.6277;5.7767,4.8102,9.9201;1.5309,1.701,10.2021;3.9679,1.4981,9.0132;3.8144,6.9024,9.9025;4.6897,9.9974,14.2913;5.3033,7.2989,14.9918;2.8531,8.0856,13.7087;3.0118,4.0783,9.8136;3.8713,2.0864,11.8128;2.0573,.9415,15.959;2.4948,4.1571,16.7687;4.9631,6.5576,16.6229;1.9118,4.652,18.246;1.3878,4.5154,15.5883;2.7181,-.4467,16.5946;.4086,.9136,16.1762;4.0826,4.9791,16.3996;4.0787,7.6064,17.5551;2.7999,2.3553,16.8485;6.4256,6.2427,17.3589;3.8719,.8139,13.122;3.8513,-.7074,12.4496;5.2533,1.0061,14.0244;2.3919,1.0282,14.1677;4.7673,8.3544,10.468;3.7914,9.6926,10.3256;6.1246,8.5581,9.5319;5.2957,8.1395,12.2033;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">43</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62972863</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00280911</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">0.00085871</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">0.00280911</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085871</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09631472</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">0.03381802</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="3.118158"
                                 y3="2.300264"
                                 z3="10.193739"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.341921"
                                 y3="5.277387"
                                 z3="9.258778"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.47352"
                                 y3="8.369967"
                                 z3="13.788638"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.422827"
                                 y3="5.292447"
                                 z3="7.595307"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.821119"
                                 y3="4.865583"
                                 z3="9.883529"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.555198"
                                 y3="1.733723"
                                 z3="10.208967"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.001033"
                                 y3="1.473764"
                                 z3="9.053861"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.821889"
                                 y3="6.920897"
                                 z3="9.860214"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.654546"
                                 y3="9.943601"
                                 z3="14.298754"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.314427"
                                 y3="7.245523"
                                 z3="14.957893"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.859759"
                                 y3="8.00337"
                                 z3="13.681584"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.067774"
                                 y3="4.082774"
                                 z3="9.795664"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.879986"
                                 y3="2.108653"
                                 z3="11.840884"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.034784"
                                 y3="0.946693"
                                 z3="15.965291"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.462256"
                                 y3="4.157482"
                                 z3="16.81746"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.977128"
                                 y3="6.515347"
                                 z3="16.596739"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.941643"
                                 y3="4.639536"
                                 z3="18.321936"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.311202"
                                 y3="4.532867"
                                 z3="15.68457"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.687986"
                                 y3="-0.448599"
                                 z3="16.59329"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.384944"
                                 y3="0.923587"
                                 z3="16.172304"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.043809"
                                 y3="4.965129"
                                 z3="16.394772"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.143058"
                                 y3="7.591954"
                                 z3="17.543089"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.771061"
                                 y3="2.35606"
                                 z3="16.865342"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.442395"
                                 y3="6.156669"
                                 z3="17.306483"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.8723"
                                 y3="0.83669"
                                 z3="13.148367"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.857495"
                                 y3="-0.686017"
                                 z3="12.478201"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.246032"
                                 y3="1.029675"
                                 z3="14.061066"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.380343"
                                 y3="1.051747"
                                 z3="14.178098"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.747024"
                                 y3="8.385452"
                                 z3="10.439512"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.741615"
                                 y3="9.704215"
                                 z3="10.321643"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.095804"
                                 y3="8.630085"
                                 z3="9.500287"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.290404"
                                 y3="8.153459"
                                 z3="12.167569"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.1182,2.3003,10.1937;4.3419,5.2774,9.2588;4.4735,8.37,13.7886;4.4228,5.2924,7.5953;5.8211,4.8656,9.8835;1.5552,1.7337,10.209;4.001,1.4738,9.0539;3.8219,6.9209,9.8602;4.6545,9.9436,14.2988;5.3144,7.2455,14.9579;2.8598,8.0034,13.6816;3.0678,4.0828,9.7957;3.88,2.1087,11.8409;2.0348,.9467,15.9653;2.4623,4.1575,16.8175;4.9771,6.5153,16.5967;1.9416,4.6395,18.3219;1.3112,4.5329,15.6846;2.688,-.4486,16.5933;.3849,.9236,16.1723;4.0438,4.9651,16.3948;4.1431,7.592,17.5431;2.7711,2.3561,16.8653;6.4424,6.1567,17.3065;3.8723,.8367,13.1484;3.8575,-.686,12.4782;5.246,1.0297,14.0611;2.3803,1.0517,14.1781;4.747,8.3855,10.4395;3.7416,9.7042,10.3216;6.0958,8.6301,9.5003;5.2904,8.1535,12.1676;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">44</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62992223</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00230725</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">0.00061415</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">0.00230725</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00061415</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03527593</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">0.01324988</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="3.114416"
                                 y3="2.318404"
                                 z3="10.213666"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.334054"
                                 y3="5.283418"
                                 z3="9.252774"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.474022"
                                 y3="8.359427"
                                 z3="13.77852"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.391621"
                                 y3="5.277738"
                                 z3="7.588386"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.818841"
                                 y3="4.868187"
                                 z3="9.862515"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.551464"
                                 y3="1.752475"
                                 z3="10.244243"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.983652"
                                 y3="1.496753"
                                 z3="9.060154"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.838152"
                                 y3="6.940591"
                                 z3="9.835664"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.646765"
                                 y3="9.930714"
                                 z3="14.299277"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.310896"
                                 y3="7.230093"
                                 z3="14.945738"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.862817"
                                 y3="7.986955"
                                 z3="13.658496"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.06002"
                                 y3="4.102365"
                                 z3="9.822759"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.894399"
                                 y3="2.112733"
                                 z3="11.851306"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.042282"
                                 y3="0.935568"
                                 z3="15.968407"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.454321"
                                 y3="4.153483"
                                 z3="16.821933"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.965559"
                                 y3="6.515542"
                                 z3="16.58986"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.936167"
                                 y3="4.641477"
                                 z3="18.325426"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.299346"
                                 y3="4.521936"
                                 z3="15.690266"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.714306"
                                 y3="-0.450936"
                                 z3="16.595194"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.392774"
                                 y3="0.889387"
                                 z3="16.177521"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.031428"
                                 y3="4.965458"
                                 z3="16.390759"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.127181"
                                 y3="7.598794"
                                 z3="17.524426"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.758052"
                                 y3="2.352102"
                                 z3="16.873973"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.426532"
                                 y3="6.16199"
                                 z3="17.31109"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.876693"
                                 y3="0.8330"
                                 z3="13.152042"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.858544"
                                 y3="-0.684496"
                                 z3="12.470871"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.24867"
                                 y3="1.015845"
                                 z3="14.069777"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.382499"
                                 y3="1.043951"
                                 z3="14.180119"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.768594"
                                 y3="8.394811"
                                 z3="10.434363"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.772251"
                                 y3="9.72021"
                                 z3="10.319138"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.123293"
                                 y3="8.637486"
                                 z3="9.502297"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.303829"
                                 y3="8.154524"
                                 z3="12.162874"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.1144,2.3184,10.2137;4.3341,5.2834,9.2528;4.474,8.3594,13.7785;4.3916,5.2777,7.5884;5.8188,4.8682,9.8625;1.5515,1.7525,10.2442;3.9837,1.4968,9.0602;3.8382,6.9406,9.8357;4.6468,9.9307,14.2993;5.3109,7.2301,14.9457;2.8628,7.987,13.6585;3.06,4.1024,9.8228;3.8944,2.1127,11.8513;2.0423,.9356,15.9684;2.4543,4.1535,16.8219;4.9656,6.5155,16.5899;1.9362,4.6415,18.3254;1.2993,4.5219,15.6903;2.7143,-.4509,16.5952;.3928,.8894,16.1775;4.0314,4.9655,16.3908;4.1272,7.5988,17.5244;2.7581,2.3521,16.874;6.4265,6.162,17.3111;3.8767,.833,13.152;3.8585,-.6845,12.4709;5.2487,1.0158,14.0698;2.3825,1.044,14.1801;4.7686,8.3948,10.4344;3.7723,9.7202,10.3191;6.1233,8.6375,9.5023;5.3038,8.1545,12.1629;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">45</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62997588</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00088117</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">0.00034446</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">0.00088117</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034446</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08184582</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">0.01888408</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="3.115595"
                                 y3="2.306767"
                                 z3="10.219093"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.317599"
                                 y3="5.280229"
                                 z3="9.271469"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.487285"
                                 y3="8.386112"
                                 z3="13.792672"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.365094"
                                 y3="5.295678"
                                 z3="7.606975"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.806011"
                                 y3="4.858468"
                                 z3="9.867781"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.55598"
                                 y3="1.732167"
                                 z3="10.254454"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.983037"
                                 y3="1.496398"
                                 z3="9.056198"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.819415"
                                 y3="6.927994"
                                 z3="9.879047"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.67529"
                                 y3="9.956644"
                                 z3="14.311757"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.318383"
                                 y3="7.247731"
                                 z3="14.95456"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.872955"
                                 y3="8.02703"
                                 z3="13.678812"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.047944"
                                 y3="4.0928"
                                 z3="9.839394"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.908052"
                                 y3="2.092524"
                                 z3="11.849664"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.043588"
                                 y3="0.93436"
                                 z3="15.963678"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.459139"
                                 y3="4.160686"
                                 z3="16.779549"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.972294"
                                 y3="6.526405"
                                 z3="16.595318"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.893873"
                                 y3="4.664784"
                                 z3="18.260603"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.339937"
                                 y3="4.515901"
                                 z3="15.60842"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.715095"
                                 y3="-0.445995"
                                 z3="16.604008"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.393789"
                                 y3="0.890503"
                                 z3="16.173161"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.047371"
                                 y3="4.971801"
                                 z3="16.387583"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.125868"
                                 y3="7.601458"
                                 z3="17.532038"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.757056"
                                 y3="2.359411"
                                 z3="16.857055"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.432293"
                                 y3="6.177764"
                                 z3="17.32092"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.879213"
                                 y3="0.810443"
                                 z3="13.148694"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.855452"
                                 y3="-0.705371"
                                 z3="12.464175"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.250293"
                                 y3="0.984601"
                                 z3="14.069693"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.383894"
                                 y3="1.024074"
                                 z3="14.174087"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.759259"
                                 y3="8.387897"
                                 z3="10.449422"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.766375"
                                 y3="9.715052"
                                 z3="10.327585"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.10473"
                                 y3="8.61571"
                                 z3="9.50023"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.311283"
                                 y3="8.169957"
                                 z3="12.175739"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.1156,2.3068,10.2191;4.3176,5.2802,9.2715;4.4873,8.3861,13.7927;4.3651,5.2957,7.607;5.806,4.8585,9.8678;1.556,1.7322,10.2545;3.983,1.4964,9.0562;3.8194,6.928,9.879;4.6753,9.9566,14.3118;5.3184,7.2477,14.9546;2.873,8.027,13.6788;3.0479,4.0928,9.8394;3.9081,2.0925,11.8497;2.0436,.9344,15.9637;2.4591,4.1607,16.7795;4.9723,6.5264,16.5953;1.8939,4.6648,18.2606;1.3399,4.5159,15.6084;2.7151,-.446,16.604;.3938,.8905,16.1732;4.0474,4.9718,16.3876;4.1259,7.6015,17.532;2.7571,2.3594,16.8571;6.4323,6.1778,17.3209;3.8792,.8104,13.1487;3.8555,-.7054,12.4642;5.2503,.9846,14.0697;2.3839,1.0241,14.1741;4.7593,8.3879,10.4494;3.7664,9.7151,10.3276;6.1047,8.6157,9.5002;5.3113,8.17,12.1757;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">46</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62988234</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00074282</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">0.00028245</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">0.00074282</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028245</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.21875544</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">0.05737204</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="3.115035"
                                 y3="2.255536"
                                 z3="10.215569"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.270868"
                                 y3="5.257568"
                                 z3="9.342272"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.530035"
                                 y3="8.464319"
                                 z3="13.841338"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.305527"
                                 y3="5.345812"
                                 z3="7.67995"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.761942"
                                 y3="4.805824"
                                 z3="9.908821"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.567663"
                                 y3="1.650779"
                                 z3="10.265836"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.976772"
                                 y3="1.483588"
                                 z3="9.022039"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.775258"
                                 y3="6.875198"
                                 z3="10.031395"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.759058"
                                 y3="10.028915"
                                 z3="14.364312"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.349095"
                                 y3="7.302984"
                                 z3="14.987605"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.907562"
                                 y3="8.142342"
                                 z3="13.744348"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.006155"
                                 y3="4.046682"
                                 z3="9.870533"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.942625"
                                 y3="2.016412"
                                 z3="11.825083"/>
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                                 id="a14"
                                 x3="2.039365"
                                 y3="0.945871"
                                 z3="15.934088"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.471032"
                                 y3="4.195688"
                                 z3="16.654844"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="5.000935"
                                 y3="6.554062"
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                           <atom elementType="O"
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                                 z3="15.389664"/>
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                                 id="a19"
                                 x3="2.693958"
                                 y3="-0.416376"
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                                 id="a20"
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                                 y3="0.922187"
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                                 id="a21"
                                 x3="4.089586"
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                                 z3="16.376699"/>
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                                 id="a22"
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                                 y3="7.605532"
                                 z3="17.567389"/>
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                                 id="a23"
                                 x3="2.751239"
                                 y3="2.395177"
                                 z3="16.787397"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.459289"
                                 y3="6.203001"
                                 z3="17.342496"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.89778"
                                 y3="0.745884"
                                 z3="13.135625"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.880445"
                                 y3="-0.776037"
                                 z3="12.463745"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.259713"
                                 y3="0.926449"
                                 z3="14.068874"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.393674"
                                 y3="0.969776"
                                 z3="14.144531"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.716462"
                                 y3="8.369798"
                                 z3="10.500133"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.71137"
                                 y3="9.685115"
                                 z3="10.351901"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.026505"
                                 y3="8.562089"
                                 z3="9.49581"/>
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                                 id="a32"
                                 x3="5.331578"
                                 y3="8.237908"
                                 z3="12.21499"/>
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                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.115,2.2555,10.2156;4.2709,5.2576,9.3423;4.53,8.4643,13.8413;4.3055,5.3458,7.6799;5.7619,4.8058,9.9088;1.5677,1.6508,10.2658;3.9768,1.4836,9.022;3.7753,6.8752,10.0314;4.7591,10.0289,14.3643;5.3491,7.303,14.9876;2.9076,8.1423,13.7443;3.0062,4.0467,9.8705;3.9426,2.0164,11.8251;2.0394,.9459,15.9341;2.471,4.1957,16.6548;5.0009,6.5541,16.615;1.7908,4.7332,18.0744;1.4523,4.5293,15.3897;2.694,-.4164,16.6284;.3871,.9222,16.1288;4.0896,4.9954,16.3767;4.1427,7.6055,17.5674;2.7512,2.3952,16.7874;6.4593,6.203,17.3425;3.8978,.7459,13.1356;3.8804,-.776,12.4637;5.2597,.9264,14.0689;2.3937,.9698,14.1445;4.7165,8.3698,10.5001;3.7114,9.6851,10.3519;6.0265,8.5621,9.4958;5.3316,8.2379,12.215;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">47</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62949307</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00165663</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">0.00050482</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">0.00165663</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050482</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07571758</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">0.01854036</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="3.115068"
                                 y3="2.244871"
                                 z3="10.223634"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.260526"
                                 y3="5.252299"
                                 z3="9.362747"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.548241"
                                 y3="8.480755"
                                 z3="13.855877"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.285993"
                                 y3="5.354808"
                                 z3="7.701159"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.754234"
                                 y3="4.794933"
                                 z3="9.917411"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.569556"
                                 y3="1.636621"
                                 z3="10.28338"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.967999"
                                 y3="1.481405"
                                 z3="9.018194"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.767408"
                                 y3="6.863533"
                                 z3="10.068966"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.790024"
                                 y3="10.041693"
                                 z3="14.384294"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.366287"
                                 y3="7.307595"
                                 z3="14.991089"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.923502"
                                 y3="8.169456"
                                 z3="13.767267"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.998184"
                                 y3="4.036882"
                                 z3="9.887461"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.956302"
                                 y3="1.993813"
                                 z3="11.824597"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.041633"
                                 y3="0.947211"
                                 z3="15.926596"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.465097"
                                 y3="4.210421"
                                 z3="16.609501"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="5.010175"
                                 y3="6.559235"
                                 z3="16.617013"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.746619"
                                 y3="4.761446"
                                 z3="18.005043"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.482106"
                                 y3="4.533915"
                                 z3="15.313947"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.700581"
                                 y3="-0.402803"
                                 z3="16.6404"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.388993"
                                 y3="0.919217"
                                 z3="16.117965"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.092039"
                                 y3="5.005808"
                                 z3="16.370988"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.154213"
                                 y3="7.611982"
                                 z3="17.570115"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.740353"
                                 y3="2.411625"
                                 z3="16.764013"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.464631"
                                 y3="6.198913"
                                 z3="17.347687"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.905061"
                                 y3="0.723528"
                                 z3="13.134335"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.887405"
                                 y3="-0.798659"
                                 z3="12.462519"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.264024"
                                 y3="0.901919"
                                 z3="14.072209"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.396719"
                                 y3="0.949231"
                                 z3="14.137004"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.700756"
                                 y3="8.370344"
                                 z3="10.514746"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.684527"
                                 y3="9.677251"
                                 z3="10.366811"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="5.99762"
                                 y3="8.562922"
                                 z3="9.493786"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.337563"
                                 y3="8.257816"
                                 z3="12.223076"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.1151,2.2449,10.2236;4.2605,5.2523,9.3627;4.5482,8.4808,13.8559;4.286,5.3548,7.7012;5.7542,4.7949,9.9174;1.5696,1.6366,10.2834;3.968,1.4814,9.0182;3.7674,6.8635,10.069;4.79,10.0417,14.3843;5.3663,7.3076,14.9911;2.9235,8.1695,13.7673;2.9982,4.0369,9.8875;3.9563,1.9938,11.8246;2.0416,.9472,15.9266;2.4651,4.2104,16.6095;5.0102,6.5592,16.617;1.7466,4.7614,18.005;1.4821,4.5339,15.3139;2.7006,-.4028,16.6404;.389,.9192,16.118;4.092,5.0058,16.371;4.1542,7.612,17.5701;2.7404,2.4116,16.764;6.4646,6.1989,17.3477;3.9051,.7235,13.1343;3.8874,-.7987,12.4625;5.264,.9019,14.0722;2.3967,.9492,14.137;4.7008,8.3703,10.5147;3.6845,9.6773,10.3668;5.9976,8.5629,9.4938;5.3376,8.2578,12.2231;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">48</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62936675</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00197865</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">0.00056484</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">0.00197865</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00056484</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05042231</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">0.01438157</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="3.114092"
                                 y3="2.257693"
                                 z3="10.227734"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.275037"
                                 y3="5.258922"
                                 z3="9.347745"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.545234"
                                 y3="8.461796"
                                 z3="13.843099"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.305474"
                                 y3="5.339934"
                                 z3="7.685042"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.768423"
                                 y3="4.812784"
                                 z3="9.912508"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.563275"
                                 y3="1.66259"
                                 z3="10.285672"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.964058"
                                 y3="1.480849"
                                 z3="9.028893"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.777035"
                                 y3="6.878316"
                                 z3="10.030654"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.780811"
                                 y3="10.02315"
                                 z3="14.372488"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.364201"
                                 y3="7.290661"
                                 z3="14.980714"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.921466"
                                 y3="8.145511"
                                 z3="13.751925"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.011558"
                                 y3="4.048678"
                                 z3="9.881394"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.947455"
                                 y3="2.012024"
                                 z3="11.833468"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.045417"
                                 y3="0.941222"
                                 z3="15.935165"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.455072"
                                 y3="4.201734"
                                 z3="16.638217"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="5.001645"
                                 y3="6.551141"
                                 z3="16.609912"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.762059"
                                 y3="4.742926"
                                 z3="18.050499"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.446054"
                                 y3="4.530064"
                                 z3="15.364369"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.713389"
                                 y3="-0.411254"
                                 z3="16.636119"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.393723"
                                 y3="0.904087"
                                 z3="16.132085"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.075847"
                                 y3="5.001027"
                                 z3="16.373785"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.150138"
                                 y3="7.614288"
                                 z3="17.555746"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.740951"
                                 y3="2.403412"
                                 z3="16.779121"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.453869"
                                 y3="6.187299"
                                 z3="17.343198"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.900903"
                                 y3="0.737314"
                                 z3="13.138162"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.88221"
                                 y3="-0.782373"
                                 z3="12.46081"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.262222"
                                 y3="0.912175"
                                 z3="14.073115"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.394299"
                                 y3="0.958843"
                                 z3="14.144892"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.708867"
                                 y3="8.37908"
                                 z3="10.499075"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.691422"
                                 y3="9.686258"
                                 z3="10.360763"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.011561"
                                 y3="8.58475"
                                 z3="9.488055"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.335672"
                                 y3="8.245082"
                                 z3="12.209409"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.1141,2.2577,10.2277;4.275,5.2589,9.3477;4.5452,8.4618,13.8431;4.3055,5.3399,7.685;5.7684,4.8128,9.9125;1.5633,1.6626,10.2857;3.9641,1.4808,9.0289;3.777,6.8783,10.0307;4.7808,10.0231,14.3725;5.3642,7.2907,14.9807;2.9215,8.1455,13.7519;3.0116,4.0487,9.8814;3.9475,2.012,11.8335;2.0454,.9412,15.9352;2.4551,4.2017,16.6382;5.0016,6.5511,16.6099;1.7621,4.7429,18.0505;1.4461,4.5301,15.3644;2.7134,-.4113,16.6361;.3937,.9041,16.1321;4.0758,5.001,16.3738;4.1501,7.6143,17.5557;2.741,2.4034,16.7791;6.4539,6.1873,17.3432;3.9009,.7373,13.1382;3.8822,-.7824,12.4608;5.2622,.9122,14.0731;2.3943,.9588,14.1449;4.7089,8.3791,10.4991;3.6914,9.6863,10.3608;6.0116,8.5847,9.4881;5.3357,8.2451,12.2094;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">49</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62947432</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00116546</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">0.00037092</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">0.00116546</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00037092</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06076928</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">0.01724823</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="3.10053"
                                 y3="2.246964"
                                 z3="10.229661"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.271872"
                                 y3="5.250061"
                                 z3="9.373861"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.563396"
                                 y3="8.485052"
                                 z3="13.85471"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.309284"
                                 y3="5.339666"
                                 z3="7.711879"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.7625"
                                 y3="4.797908"
                                 z3="9.94178"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.547377"
                                 y3="1.659168"
                                 z3="10.297216"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.935599"
                                 y3="1.473134"
                                 z3="9.018172"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.773732"
                                 y3="6.866062"
                                 z3="10.06589"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.81529"
                                 y3="10.045074"
                                 z3="14.380819"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.378201"
                                 y3="7.308567"
                                 z3="14.990562"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.936434"
                                 y3="8.183941"
                                 z3="13.770346"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.002136"
                                 y3="4.040229"
                                 z3="9.892186"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.947184"
                                 y3="1.990797"
                                 z3="11.826012"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.054858"
                                 y3="0.938694"
                                 z3="15.930076"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.456446"
                                 y3="4.208042"
                                 z3="16.599869"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="5.00001"
                                 y3="6.563987"
                                 z3="16.614586"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.730024"
                                 y3="4.751395"
                                 z3="17.994587"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.475203"
                                 y3="4.529864"
                                 z3="15.3036"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.727506"
                                 y3="-0.404891"
                                 z3="16.644084"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.403683"
                                 y3="0.900101"
                                 z3="16.130658"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.080728"
                                 y3="5.011429"
                                 z3="16.372103"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.136698"
                                 y3="7.624955"
                                 z3="17.552576"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.749644"
                                 y3="2.411775"
                                 z3="16.7550"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.446056"
                                 y3="6.202413"
                                 z3="17.360859"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.902921"
                                 y3="0.715931"
                                 z3="13.12956"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.88352"
                                 y3="-0.803237"
                                 z3="12.450494"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.265827"
                                 y3="0.888315"
                                 z3="14.062495"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.398492"
                                 y3="0.937349"
                                 z3="14.139127"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.699968"
                                 y3="8.376931"
                                 z3="10.510367"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.67157"
                                 y3="9.675409"
                                 z3="10.367769"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="5.992506"
                                 y3="8.581497"
                                 z3="9.486435"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.344247"
                                 y3="8.263404"
                                 z3="12.216495"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.1005,2.247,10.2297;4.2719,5.2501,9.3739;4.5634,8.4851,13.8547;4.3093,5.3397,7.7119;5.7625,4.7979,9.9418;1.5474,1.6592,10.2972;3.9356,1.4731,9.0182;3.7737,6.8661,10.0659;4.8153,10.0451,14.3808;5.3782,7.3086,14.9906;2.9364,8.1839,13.7703;3.0021,4.0402,9.8922;3.9472,1.9908,11.826;2.0549,.9387,15.9301;2.4564,4.208,16.5999;5,6.564,16.6146;1.73,4.7514,17.9946;1.4752,4.5299,15.3036;2.7275,-.4049,16.6441;.4037,.9001,16.1307;4.0807,5.0114,16.3721;4.1367,7.625,17.5526;2.7496,2.4118,16.755;6.4461,6.2024,17.3609;3.9029,.7159,13.1296;3.8835,-.8032,12.4505;5.2658,.8883,14.0625;2.3985,.9373,14.1391;4.7,8.3769,10.5104;3.6716,9.6754,10.3678;5.9925,8.5815,9.4864;5.3442,8.2634,12.2165;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">50</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62945640</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00078168</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">0.00024763</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">0.00078168</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00024763</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09104613</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">0.02482884</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="3.080384"
                                 y3="2.250397"
                                 z3="10.253576"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.268106"
                                 y3="5.248304"
                                 z3="9.381482"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.594139"
                                 y3="8.488856"
                                 z3="13.867598"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.286367"
                                 y3="5.328722"
                                 z3="7.718811"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.764941"
                                 y3="4.795376"
                                 z3="9.933239"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.521012"
                                 y3="1.682988"
                                 z3="10.344554"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.884017"
                                 y3="1.467526"
                                 z3="9.026479"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.784553"
                                 y3="6.869677"
                                 z3="10.07109"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.869476"
                                 y3="10.044171"
                                 z3="14.395015"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.408186"
                                 y3="7.296448"
                                 z3="14.989836"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.962972"
                                 y3="8.207993"
                                 z3="13.796862"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.99891"
                                 y3="4.044762"
                                 z3="9.915553"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.944632"
                                 y3="1.978008"
                                 z3="11.836778"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.076139"
                                 y3="0.924217"
                                 z3="15.935213"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.43304"
                                 y3="4.218615"
                                 z3="16.544251"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.993968"
                                 y3="6.571355"
                                 z3="16.615919"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.655669"
                                 y3="4.77284"
                                 z3="17.907276"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.494334"
                                 y3="4.519794"
                                 z3="15.212554"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.777288"
                                 y3="-0.39195"
                                 z3="16.672754"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.426491"
                                 y3="0.857652"
                                 z3="16.141788"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.059118"
                                 y3="5.030451"
                                 z3="16.368534"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.128034"
                                 y3="7.648759"
                                 z3="17.532879"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.738172"
                                 y3="2.428074"
                                 z3="16.729811"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.423714"
                                 y3="6.197542"
                                 z3="17.386646"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.913152"
                                 y3="0.694353"
                                 z3="13.129979"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.903421"
                                 y3="-0.820426"
                                 z3="12.439876"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.27573"
                                 y3="0.869338"
                                 z3="14.062363"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.407294"
                                 y3="0.896501"
                                 z3="14.142651"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.697725"
                                 y3="8.387259"
                                 z3="10.519972"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.653026"
                                 y3="9.674492"
                                 z3="10.390605"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="5.982359"
                                 y3="8.611262"
                                 z3="9.490045"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.357071"
                                 y3="8.266628"
                                 z3="12.219846"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0804,2.2504,10.2536;4.2681,5.2483,9.3815;4.5941,8.4889,13.8676;4.2864,5.3287,7.7188;5.7649,4.7954,9.9332;1.521,1.683,10.3446;3.884,1.4675,9.0265;3.7846,6.8697,10.0711;4.8695,10.0442,14.395;5.4082,7.2964,14.9898;2.963,8.208,13.7969;2.9989,4.0448,9.9156;3.9446,1.978,11.8368;2.0761,.9242,15.9352;2.433,4.2186,16.5443;4.994,6.5714,16.6159;1.6557,4.7728,17.9073;1.4943,4.5198,15.2126;2.7773,-.392,16.6728;.4265,.8577,16.1418;4.0591,5.0305,16.3685;4.128,7.6488,17.5329;2.7382,2.4281,16.7298;6.4237,6.1975,17.3866;3.9132,.6944,13.13;3.9034,-.8204,12.4399;5.2757,.8693,14.0624;2.4073,.8965,14.1427;4.6977,8.3873,10.52;3.653,9.6745,10.3906;5.9824,8.6113,9.49;5.3571,8.2666,12.2198;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">51</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62945746</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131609</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">0.00046080</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">0.00131609</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00046080</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04220027</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">0.01312011</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="3.074364"
                                 y3="2.257017"
                                 z3="10.25294"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.271656"
                                 y3="5.252184"
                                 z3="9.379179"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.583877"
                                 y3="8.497455"
                                 z3="13.856414"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.296026"
                                 y3="5.328843"
                                 z3="7.716477"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.765886"
                                 y3="4.798026"
                                 z3="9.937617"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.513305"
                                 y3="1.693898"
                                 z3="10.344052"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.87818"
                                 y3="1.468414"
                                 z3="9.029984"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.79066"
                                 y3="6.876604"
                                 z3="10.06258"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.861758"
                                 y3="10.053022"
                                 z3="14.383075"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.388467"
                                 y3="7.307815"
                                 z3="14.987257"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.952318"
                                 y3="8.220931"
                                 z3="13.777584"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.000163"
                                 y3="4.052439"
                                 z3="9.913744"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.939434"
                                 y3="1.990559"
                                 z3="11.835907"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.073581"
                                 y3="0.916611"
                                 z3="15.940305"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.440713"
                                 y3="4.19885"
                                 z3="16.569539"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.980061"
                                 y3="6.566403"
                                 z3="16.607684"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.685598"
                                 y3="4.744776"
                                 z3="17.947705"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.478578"
                                 y3="4.502177"
                                 z3="15.254754"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.770285"
                                 y3="-0.410034"
                                 z3="16.662914"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.424254"
                                 y3="0.856318"
                                 z3="16.151722"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.062314"
                                 y3="5.014151"
                                 z3="16.364659"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.105771"
                                 y3="7.63439"
                                 z3="17.527241"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.75458"
                                 y3="2.407138"
                                 z3="16.743586"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.41381"
                                 y3="6.206002"
                                 z3="17.377745"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.909398"
                                 y3="0.706755"
                                 z3="13.131177"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.903777"
                                 y3="-0.807047"
                                 z3="12.439837"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.273015"
                                 y3="0.885085"
                                 z3="14.06157"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.406692"
                                 y3="0.90193"
                                 z3="14.14804"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.714743"
                                 y3="8.387893"
                                 z3="10.506639"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.683647"
                                 y3="9.683972"
                                 z3="10.362118"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.009848"
                                 y3="8.596386"
                                 z3="9.485988"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.356684"
                                 y3="8.271018"
                                 z3="12.213802"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0744,2.257,10.2529;4.2717,5.2522,9.3792;4.5839,8.4975,13.8564;4.296,5.3288,7.7165;5.7659,4.798,9.9376;1.5133,1.6939,10.3441;3.8782,1.4684,9.03;3.7907,6.8766,10.0626;4.8618,10.053,14.3831;5.3885,7.3078,14.9873;2.9523,8.2209,13.7776;3.0002,4.0524,9.9137;3.9394,1.9906,11.8359;2.0736,.9166,15.9403;2.4407,4.1989,16.5695;4.9801,6.5664,16.6077;1.6856,4.7448,17.9477;1.4786,4.5022,15.2548;2.7703,-.41,16.6629;.4243,.8563,16.1517;4.0623,5.0142,16.3647;4.1058,7.6344,17.5272;2.7546,2.4071,16.7436;6.4138,6.206,17.3777;3.9094,.7068,13.1312;3.9038,-.807,12.4398;5.273,.8851,14.0616;2.4067,.9019,14.148;4.7147,8.3879,10.5066;3.6836,9.684,10.3621;6.0098,8.5964,9.486;5.3567,8.271,12.2138;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">52</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62956855</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00076205</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">0.00030770</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">0.00076205</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00030770</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03587853</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">0.01171295</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="3.080588"
                                 y3="2.267373"
                                 z3="10.255591"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.280081"
                                 y3="5.259201"
                                 z3="9.361744"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.578036"
                                 y3="8.474096"
                                 z3="13.848245"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.306188"
                                 y3="5.32062"
                                 z3="7.698288"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.775095"
                                 y3="4.815976"
                                 z3="9.92612"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.518007"
                                 y3="1.707476"
                                 z3="10.341527"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.890211"
                                 y3="1.471416"
                                 z3="9.041367"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.79162"
                                 y3="6.888587"
                                 z3="10.027353"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.844529"
                                 y3="10.031124"
                                 z3="14.375706"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.387823"
                                 y3="7.28838"
                                 z3="14.979597"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.948636"
                                 y3="8.185053"
                                 z3="13.769993"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.01195"
                                 y3="4.06068"
                                 z3="9.907765"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.93656"
                                 y3="2.007555"
                                 z3="11.845195"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.073164"
                                 y3="0.91767"
                                 z3="15.947067"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.432332"
                                 y3="4.197236"
                                 z3="16.589548"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.981124"
                                 y3="6.557395"
                                 z3="16.604783"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.693412"
                                 y3="4.742882"
                                 z3="17.976654"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.454341"
                                 y3="4.500205"
                                 z3="15.286042"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.773196"
                                 y3="-0.411101"
                                 z3="16.662306"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.424055"
                                 y3="0.852274"
                                 z3="16.15885"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.051719"
                                 y3="5.011307"
                                 z3="16.36628"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.117226"
                                 y3="7.633263"
                                 z3="17.524787"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.748261"
                                 y3="2.406008"
                                 z3="16.759515"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.415429"
                                 y3="6.189356"
                                 z3="17.37035"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.907407"
                                 y3="0.72001"
                                 z3="13.136527"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.897108"
                                 y3="-0.792103"
                                 z3="12.441582"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.272823"
                                 y3="0.894417"
                                 z3="14.065105"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.405031"
                                 y3="0.914375"
                                 z3="14.154432"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.715871"
                                 y3="8.392533"
                                 z3="10.497119"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.686601"
                                 y3="9.691293"
                                 z3="10.365454"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.015129"
                                 y3="8.612649"
                                 z3="9.484189"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.349888"
                                 y3="8.252778"
                                 z3="12.204753"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0806,2.2674,10.2556;4.2801,5.2592,9.3617;4.578,8.4741,13.8482;4.3062,5.3206,7.6983;5.7751,4.816,9.9261;1.518,1.7075,10.3415;3.8902,1.4714,9.0414;3.7916,6.8886,10.0274;4.8445,10.0311,14.3757;5.3878,7.2884,14.9796;2.9486,8.1851,13.77;3.012,4.0607,9.9078;3.9366,2.0076,11.8452;2.0732,.9177,15.9471;2.4323,4.1972,16.5895;4.9811,6.5574,16.6048;1.6934,4.7429,17.9767;1.4543,4.5002,15.286;2.7732,-.4111,16.6623;.4241,.8523,16.1589;4.0517,5.0113,16.3663;4.1172,7.6333,17.5248;2.7483,2.406,16.7595;6.4154,6.1894,17.3703;3.9074,.72,13.1365;3.8971,-.7921,12.4416;5.2728,.8944,14.0651;2.405,.9144,14.1544;4.7159,8.3925,10.4971;3.6866,9.6913,10.3655;6.0151,8.6126,9.4842;5.3499,8.2528,12.2048;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">53</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62952686</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050908</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">0.00018319</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">0.00050908</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00018319</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03811784</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">0.00811820</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="3.074968"
                                 y3="2.267214"
                                 z3="10.260754"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.276127"
                                 y3="5.257646"
                                 z3="9.369854"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.581678"
                                 y3="8.480931"
                                 z3="13.853402"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.302313"
                                 y3="5.31894"
                                 z3="7.706343"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.770252"
                                 y3="4.812128"
                                 z3="9.934424"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.512405"
                                 y3="1.707787"
                                 z3="10.35049"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.880059"
                                 y3="1.473816"
                                 z3="9.041759"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.788938"
                                 y3="6.887816"
                                 z3="10.035173"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.851622"
                                 y3="10.037888"
                                 z3="14.379621"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.392089"
                                 y3="7.294359"
                                 z3="14.983088"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.951759"
                                 y3="8.194424"
                                 z3="13.778814"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.006511"
                                 y3="4.061271"
                                 z3="9.91719"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.93637"
                                 y3="2.001541"
                                 z3="11.846352"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.076704"
                                 y3="0.916453"
                                 z3="15.948546"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.434735"
                                 y3="4.198964"
                                 z3="16.567034"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.982615"
                                 y3="6.560898"
                                 z3="16.606389"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.675655"
                                 y3="4.753521"
                                 z3="17.939622"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.474309"
                                 y3="4.490356"
                                 z3="15.247924"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.776531"
                                 y3="-0.407757"
                                 z3="16.672237"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.427392"
                                 y3="0.852277"
                                 z3="16.159891"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.055452"
                                 y3="5.014644"
                                 z3="16.360713"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.115231"
                                 y3="7.633235"
                                 z3="17.527128"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.750643"
                                 y3="2.409485"
                                 z3="16.75295"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.415458"
                                 y3="6.192505"
                                 z3="17.374484"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.90922"
                                 y3="0.711366"
                                 z3="13.135607"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.89868"
                                 y3="-0.799426"
                                 z3="12.437618"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.275761"
                                 y3="0.884748"
                                 z3="14.062699"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.408275"
                                 y3="0.902595"
                                 z3="14.155666"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.713866"
                                 y3="8.392256"
                                 z3="10.50234"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.685288"
                                 y3="9.691438"
                                 z3="10.369441"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.011803"
                                 y3="8.609633"
                                 z3="9.487136"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.350728"
                                 y3="8.257034"
                                 z3="12.209144"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.075,2.2672,10.2608;4.2761,5.2576,9.3699;4.5817,8.4809,13.8534;4.3023,5.3189,7.7063;5.7703,4.8121,9.9344;1.5124,1.7078,10.3505;3.8801,1.4738,9.0418;3.7889,6.8878,10.0352;4.8516,10.0379,14.3796;5.3921,7.2944,14.9831;2.9518,8.1944,13.7788;3.0065,4.0613,9.9172;3.9364,2.0015,11.8464;2.0767,.9165,15.9485;2.4347,4.199,16.567;4.9826,6.5609,16.6064;1.6757,4.7535,17.9396;1.4743,4.4904,15.2479;2.7765,-.4078,16.6722;.4274,.8523,16.1599;4.0555,5.0146,16.3607;4.1152,7.6332,17.5271;2.7506,2.4095,16.7529;6.4155,6.1925,17.3745;3.9092,.7114,13.1356;3.8987,-.7994,12.4376;5.2758,.8847,14.0627;2.4083,.9026,14.1557;4.7139,8.3923,10.5023;3.6853,9.6914,10.3694;6.0118,8.6096,9.4871;5.3507,8.257,12.2091;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">54</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62951083</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00043412</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">0.00014293</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">0.00043412</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00014293</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08846319</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">0.02101847</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="3.050449"
                                 y3="2.278715"
                                 z3="10.283183"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.267933"
                                 y3="5.259295"
                                 z3="9.380466"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.589457"
                                 y3="8.494697"
                                 z3="13.860181"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.286112"
                                 y3="5.307985"
                                 z3="7.716262"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.762361"
                                 y3="4.809421"
                                 z3="9.940526"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.484276"
                                 y3="1.73184"
                                 z3="10.387814"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.835517"
                                 y3="1.482039"
                                 z3="9.053165"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.792797"
                                 y3="6.897963"
                                 z3="10.034301"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.871565"
                                 y3="10.051106"
                                 z3="14.382362"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.396865"
                                 y3="7.305441"
                                 z3="14.988466"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.95735"
                                 y3="8.219404"
                                 z3="13.790882"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.995569"
                                 y3="4.07464"
                                 z3="9.945746"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.92639"
                                 y3="1.999076"
                                 z3="11.857424"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.091587"
                                 y3="0.902395"
                                 z3="15.961966"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.436573"
                                 y3="4.191287"
                                 z3="16.51548"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.974171"
                                 y3="6.565858"
                                 z3="16.606191"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.630271"
                                 y3="4.768497"
                                 z3="17.851159"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.515445"
                                 y3="4.445281"
                                 z3="15.161211"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.798436"
                                 y3="-0.407816"
                                 z3="16.703764"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.442497"
                                 y3="0.833453"
                                 z3="16.175608"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.055405"
                                 y3="5.01798"
                                 z3="16.342403"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.093851"
                                 y3="7.630267"
                                 z3="17.523631"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.760064"
                                 y3="2.40836"
                                 z3="16.74505"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.400833"
                                 y3="6.199574"
                                 z3="17.38645"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.915007"
                                 y3="0.697537"
                                 z3="13.137581"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.912912"
                                 y3="-0.807027"
                                 z3="12.425883"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.285222"
                                 y3="0.873933"
                                 z3="14.058467"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.419989"
                                 y3="0.865477"
                                 z3="14.16831"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.725042"
                                 y3="8.395925"
                                 z3="10.507486"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.705568"
                                 y3="9.701734"
                                 z3="10.369435"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.028164"
                                 y3="8.604254"
                                 z3="9.496757"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.355765"
                                 y3="8.261392"
                                 z3="12.216222"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0504,2.2787,10.2832;4.2679,5.2593,9.3805;4.5895,8.4947,13.8602;4.2861,5.308,7.7163;5.7624,4.8094,9.9405;1.4843,1.7318,10.3878;3.8355,1.482,9.0532;3.7928,6.898,10.0343;4.8716,10.0511,14.3824;5.3969,7.3054,14.9885;2.9573,8.2194,13.7909;2.9956,4.0746,9.9457;3.9264,1.9991,11.8574;2.0916,.9024,15.962;2.4366,4.1913,16.5155;4.9742,6.5659,16.6062;1.6303,4.7685,17.8512;1.5154,4.4453,15.1612;2.7984,-.4078,16.7038;.4425,.8335,16.1756;4.0554,5.018,16.3424;4.0939,7.6303,17.5236;2.7601,2.4084,16.745;6.4008,6.1996,17.3864;3.915,.6975,13.1376;3.9129,-.807,12.4259;5.2852,.8739,14.0585;2.42,.8655,14.1683;4.725,8.3959,10.5075;3.7056,9.7017,10.3694;6.0282,8.6043,9.4968;5.3558,8.2614,12.2162;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">55</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62936290</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00091937</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">0.00028785</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">0.00091937</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028785</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05144581</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">0.01325331</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="3.050427"
                                 y3="2.287739"
                                 z3="10.291015"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.270625"
                                 y3="5.265124"
                                 z3="9.371503"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.581478"
                                 y3="8.494019"
                                 z3="13.849071"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.274676"
                                 y3="5.307991"
                                 z3="7.707059"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.769481"
                                 y3="4.815308"
                                 z3="9.920187"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.482075"
                                 y3="1.748302"
                                 z3="10.402011"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.826776"
                                 y3="1.486584"
                                 z3="9.058471"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.80522"
                                 y3="6.906675"
                                 z3="10.023146"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.857944"
                                 y3="10.049079"
                                 z3="14.377952"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.384121"
                                 y3="7.303738"
                                 z3="14.979635"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.950105"
                                 y3="8.216973"
                                 z3="13.76736"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.002733"
                                 y3="4.08418"
                                 z3="9.953601"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.931517"
                                 y3="2.004102"
                                 z3="11.861651"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.087173"
                                 y3="0.894653"
                                 z3="15.960041"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.431502"
                                 y3="4.181103"
                                 z3="16.541655"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.96465"
                                 y3="6.558806"
                                 z3="16.595961"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.658169"
                                 y3="4.744365"
                                 z3="17.902379"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.477657"
                                 y3="4.448578"
                                 z3="15.212657"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.789248"
                                 y3="-0.419951"
                                 z3="16.698735"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.437703"
                                 y3="0.829507"
                                 z3="16.170643"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.045234"
                                 y3="5.010523"
                                 z3="16.335016"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.087404"
                                 y3="7.622912"
                                 z3="17.516667"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.761409"
                                 y3="2.395817"
                                 z3="16.747946"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.393261"
                                 y3="6.192153"
                                 z3="17.372469"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.921187"
                                 y3="0.702734"
                                 z3="13.14234"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.93137"
                                 y3="-0.801665"
                                 z3="12.430396"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.286346"
                                 y3="0.88707"
                                 z3="14.069165"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.421394"
                                 y3="0.861843"
                                 z3="14.167423"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.741499"
                                 y3="8.40133"
                                 z3="10.496234"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.729268"
                                 y3="9.71171"
                                 z3="10.348039"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.052443"
                                 y3="8.600807"
                                 z3="9.493727"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.359343"
                                 y3="8.267875"
                                 z3="12.209677"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0504,2.2877,10.291;4.2706,5.2651,9.3715;4.5815,8.494,13.8491;4.2747,5.308,7.7071;5.7695,4.8153,9.9202;1.4821,1.7483,10.402;3.8268,1.4866,9.0585;3.8052,6.9067,10.0231;4.8579,10.0491,14.378;5.3841,7.3037,14.9796;2.9501,8.217,13.7674;3.0027,4.0842,9.9536;3.9315,2.0041,11.8617;2.0872,.8947,15.96;2.4315,4.1811,16.5417;4.9646,6.5588,16.596;1.6582,4.7444,17.9024;1.4777,4.4486,15.2127;2.7892,-.42,16.6987;.4377,.8295,16.1706;4.0452,5.0105,16.335;4.0874,7.6229,17.5167;2.7614,2.3958,16.7479;6.3933,6.1922,17.3725;3.9212,.7027,13.1423;3.9314,-.8017,12.4304;5.2863,.8871,14.0692;2.4214,.8618,14.1674;4.7415,8.4013,10.4962;3.7293,9.7117,10.348;6.0524,8.6008,9.4937;5.3593,8.2679,12.2097;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">56</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62947387</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00104175</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">0.00026199</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">0.00104175</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026199</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03625962</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">0.01194767</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="3.040917"
                                 y3="2.304775"
                                 z3="10.312343"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.277627"
                                 y3="5.273463"
                                 z3="9.365506"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.581115"
                                 y3="8.488613"
                                 z3="13.840614"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.268659"
                                 y3="5.296052"
                                 z3="7.700611"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.781175"
                                 y3="4.831347"
                                 z3="9.907804"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.466708"
                                 y3="1.784562"
                                 z3="10.43371"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.799641"
                                 y3="1.493239"
                                 z3="9.075777"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.816152"
                                 y3="6.923066"
                                 z3="9.998337"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.852401"
                                 y3="10.043375"
                                 z3="14.372726"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.382491"
                                 y3="7.298239"
                                 z3="14.972281"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.950609"
                                 y3="8.207364"
                                 z3="13.754249"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.014042"
                                 y3="4.101218"
                                 z3="9.973924"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.929105"
                                 y3="2.012323"
                                 z3="11.877236"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.093057"
                                 y3="0.882232"
                                 z3="15.968456"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.42327"
                                 y3="4.171195"
                                 z3="16.538966"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.954543"
                                 y3="6.552808"
                                 z3="16.586359"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.655242"
                                 y3="4.734478"
                                 z3="17.902682"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.46004"
                                 y3="4.430206"
                                 z3="15.214939"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.799394"
                                 y3="-0.427607"
                                 z3="16.711682"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.444091"
                                 y3="0.813521"
                                 z3="16.181362"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.030891"
                                 y3="5.008271"
                                 z3="16.319463"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.077411"
                                 y3="7.618758"
                                 z3="17.504957"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.764445"
                                 y3="2.388382"
                                 z3="16.748779"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.379191"
                                 y3="6.180999"
                                 z3="17.367695"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.925352"
                                 y3="0.701581"
                                 z3="13.148525"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.942079"
                                 y3="-0.797101"
                                 z3="12.424542"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.290486"
                                 y3="0.885494"
                                 z3="14.075446"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.425843"
                                 y3="0.842633"
                                 z3="14.175831"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.755183"
                                 y3="8.411185"
                                 z3="10.486042"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.747528"
                                 y3="9.725212"
                                 z3="10.338674"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.07257"
                                 y3="8.612052"
                                 z3="9.492145"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.362183"
                                 y3="8.268049"
                                 z3="12.202171"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0409,2.3048,10.3123;4.2776,5.2735,9.3655;4.5811,8.4886,13.8406;4.2687,5.2961,7.7006;5.7812,4.8313,9.9078;1.4667,1.7846,10.4337;3.7996,1.4932,9.0758;3.8162,6.9231,9.9983;4.8524,10.0434,14.3727;5.3825,7.2982,14.9723;2.9506,8.2074,13.7542;3.014,4.1012,9.9739;3.9291,2.0123,11.8772;2.0931,.8822,15.9685;2.4233,4.1712,16.539;4.9545,6.5528,16.5864;1.6552,4.7345,17.9027;1.46,4.4302,15.2149;2.7994,-.4276,16.7117;.4441,.8135,16.1814;4.0309,5.0083,16.3195;4.0774,7.6188,17.505;2.7644,2.3884,16.7488;6.3792,6.181,17.3677;3.9254,.7016,13.1485;3.9421,-.7971,12.4245;5.2905,.8855,14.0754;2.4258,.8426,14.1758;4.7552,8.4112,10.486;3.7475,9.7252,10.3387;6.0726,8.6121,9.4921;5.3622,8.268,12.2022;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">57</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62937605</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00111574</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">0.00026293</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">0.00111574</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026293</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03268693</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">0.01146015</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="3.033023"
                                 y3="2.32033"
                                 z3="10.334747"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.282685"
                                 y3="5.281464"
                                 z3="9.362602"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.58347"
                                 y3="8.485459"
                                 z3="13.83347"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.256922"
                                 y3="5.285171"
                                 z3="7.697726"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.79223"
                                 y3="4.847102"
                                 z3="9.894764"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.453811"
                                 y3="1.817249"
                                 z3="10.464034"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.776292"
                                 y3="1.501355"
                                 z3="9.09385"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.825831"
                                 y3="6.938119"
                                 z3="9.97906"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.850348"
                                 y3="10.039319"
                                 z3="14.370227"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.383138"
                                 y3="7.293488"
                                 z3="14.965032"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.953767"
                                 y3="8.200794"
                                 z3="13.742476"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.025063"
                                 y3="4.116977"
                                 z3="9.998042"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.927194"
                                 y3="2.0182"
                                 z3="11.89435"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.098151"
                                 y3="0.86944"
                                 z3="15.976092"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.414767"
                                 y3="4.163188"
                                 z3="16.530648"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.946101"
                                 y3="6.547001"
                                 z3="16.576351"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.648545"
                                 y3="4.727981"
                                 z3="17.89483"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.446061"
                                 y3="4.413147"
                                 z3="15.208902"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.810262"
                                 y3="-0.433393"
                                 z3="16.726309"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.449819"
                                 y3="0.795899"
                                 z3="16.192087"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.01687"
                                 y3="5.007447"
                                 z3="16.301646"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.069742"
                                 y3="7.61494"
                                 z3="17.493367"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.765055"
                                 y3="2.382792"
                                 z3="16.745583"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.366225"
                                 y3="6.168175"
                                 z3="17.362581"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.928872"
                                 y3="0.697682"
                                 z3="13.155422"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.953596"
                                 y3="-0.794722"
                                 z3="12.418585"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.292759"
                                 y3="0.881067"
                                 z3="14.084243"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.428652"
                                 y3="0.819178"
                                 z3="14.183455"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.766915"
                                 y3="8.421539"
                                 z3="10.477498"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.762246"
                                 y3="9.737968"
                                 z3="10.331361"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.088327"
                                 y3="8.623814"
                                 z3="9.489157"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.3667"
                                 y3="8.271814"
                                 z3="12.195336"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.033,2.3203,10.3347;4.2827,5.2815,9.3626;4.5835,8.4855,13.8335;4.2569,5.2852,7.6977;5.7922,4.8471,9.8948;1.4538,1.8172,10.464;3.7763,1.5014,9.0938;3.8258,6.9381,9.9791;4.8503,10.0393,14.3702;5.3831,7.2935,14.965;2.9538,8.2008,13.7425;3.0251,4.117,9.998;3.9272,2.0182,11.8943;2.0982,.8694,15.9761;2.4148,4.1632,16.5306;4.9461,6.547,16.5764;1.6485,4.728,17.8948;1.4461,4.4131,15.2089;2.8103,-.4334,16.7263;.4498,.7959,16.1921;4.0169,5.0074,16.3016;4.0697,7.6149,17.4934;2.7651,2.3828,16.7456;6.3662,6.1682,17.3626;3.9289,.6977,13.1554;3.9536,-.7947,12.4186;5.2928,.8811,14.0842;2.4287,.8192,14.1835;4.7669,8.4215,10.4775;3.7622,9.738,10.3314;6.0883,8.6238,9.4892;5.3667,8.2718,12.1953;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">58</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62927137</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00108600</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">0.00026293</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">0.00108600</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026293</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03022749</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">0.01057056</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="3.026868"
                                 y3="2.335575"
                                 z3="10.355751"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.288176"
                                 y3="5.288955"
                                 z3="9.361448"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.584404"
                                 y3="8.481486"
                                 z3="13.826039"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.24937"
                                 y3="5.2721"
                                 z3="7.696914"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.802511"
                                 y3="4.863116"
                                 z3="9.8871"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.443453"
                                 y3="1.847476"
                                 z3="10.491575"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.756562"
                                 y3="1.51121"
                                 z3="9.110506"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.834162"
                                 y3="6.953063"
                                 z3="9.958726"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.845587"
                                 y3="10.034771"
                                 z3="14.367043"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.383688"
                                 y3="7.288984"
                                 z3="14.957632"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.955774"
                                 y3="8.191866"
                                 z3="13.731046"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.035806"
                                 y3="4.132414"
                                 z3="10.021782"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.926075"
                                 y3="2.02337"
                                 z3="11.91053"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.102526"
                                 y3="0.858466"
                                 z3="15.983027"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.407799"
                                 y3="4.155826"
                                 z3="16.523662"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.939099"
                                 y3="6.541373"
                                 z3="16.56641"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.644602"
                                 y3="4.722297"
                                 z3="17.888919"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.432781"
                                 y3="4.397201"
                                 z3="15.204956"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.818854"
                                 y3="-0.438627"
                                 z3="16.739301"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.454716"
                                 y3="0.781695"
                                 z3="16.201805"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.004524"
                                 y3="5.00659"
                                 z3="16.284224"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.063818"
                                 y3="7.610888"
                                 z3="17.482592"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.766239"
                                 y3="2.377641"
                                 z3="16.743215"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.355372"
                                 y3="6.155913"
                                 z3="17.356433"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.931221"
                                 y3="0.693353"
                                 z3="13.161427"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.96074"
                                 y3="-0.792848"
                                 z3="12.412112"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.294501"
                                 y3="0.873944"
                                 z3="14.091685"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.430841"
                                 y3="0.798537"
                                 z3="14.190391"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.776808"
                                 y3="8.431807"
                                 z3="10.468808"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.774943"
                                 y3="9.750525"
                                 z3="10.324733"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.101991"
                                 y3="8.636115"
                                 z3="9.485867"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.36963"
                                 y3="8.274903"
                                 z3="12.188173"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0269,2.3356,10.3558;4.2882,5.289,9.3614;4.5844,8.4815,13.826;4.2494,5.2721,7.6969;5.8025,4.8631,9.8871;1.4435,1.8475,10.4916;3.7566,1.5112,9.1105;3.8342,6.9531,9.9587;4.8456,10.0348,14.367;5.3837,7.289,14.9576;2.9558,8.1919,13.731;3.0358,4.1324,10.0218;3.9261,2.0234,11.9105;2.1025,.8585,15.983;2.4078,4.1558,16.5237;4.9391,6.5414,16.5664;1.6446,4.7223,17.8889;1.4328,4.3972,15.205;2.8189,-.4386,16.7393;.4547,.7817,16.2018;4.0045,5.0066,16.2842;4.0638,7.6109,17.4826;2.7662,2.3776,16.7432;6.3554,6.1559,17.3564;3.9312,.6934,13.1614;3.9607,-.7928,12.4121;5.2945,.8739,14.0917;2.4308,.7985,14.1904;4.7768,8.4318,10.4688;3.7749,9.7505,10.3247;6.102,8.6361,9.4859;5.3696,8.2749,12.1882;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">59</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62910613</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00108614</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">0.00028012</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">0.00108614</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028012</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03049575</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">0.01046077</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="3.021958"
                                 y3="2.351268"
                                 z3="10.37707"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.294191"
                                 y3="5.2966"
                                 z3="9.360113"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.584469"
                                 y3="8.476771"
                                 z3="13.818055"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.242817"
                                 y3="5.259077"
                                 z3="7.696267"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.813165"
                                 y3="4.879442"
                                 z3="9.879516"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.434557"
                                 y3="1.877972"
                                 z3="10.519294"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.738384"
                                 y3="1.521586"
                                 z3="9.127799"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.84245"
                                 y3="6.967877"
                                 z3="9.937817"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.838736"
                                 y3="10.029661"
                                 z3="14.363254"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.384081"
                                 y3="7.284253"
                                 z3="14.949694"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.957169"
                                 y3="8.181006"
                                 z3="13.718851"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.047532"
                                 y3="4.147979"
                                 z3="10.045108"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.92566"
                                 y3="2.028892"
                                 z3="11.92729"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.106245"
                                 y3="0.848287"
                                 z3="15.98981"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.401522"
                                 y3="4.14825"
                                 z3="16.517607"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.932646"
                                 y3="6.535468"
                                 z3="16.556016"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.641907"
                                 y3="4.716662"
                                 z3="17.884133"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.419815"
                                 y3="4.381062"
                                 z3="15.202308"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.82536"
                                 y3="-0.444218"
                                 z3="16.751405"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.458818"
                                 y3="0.769593"
                                 z3="16.210758"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.992796"
                                 y3="5.005289"
                                 z3="16.267051"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.058653"
                                 y3="7.606515"
                                 z3="17.471608"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.76759"
                                 y3="2.372231"
                                 z3="16.742058"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.345406"
                                 y3="6.143637"
                                 z3="17.349278"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.933287"
                                 y3="0.689063"
                                 z3="13.167485"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.965657"
                                 y3="-0.790789"
                                 z3="12.405614"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.29639"
                                 y3="0.865233"
                                 z3="14.098853"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.432926"
                                 y3="0.779768"
                                 z3="14.197272"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.786015"
                                 y3="8.442032"
                                 z3="10.460174"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.786359"
                                 y3="9.762661"
                                 z3="10.319121"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.114591"
                                 y3="8.6494"
                                 z3="9.482381"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.372292"
                                 y3="8.277455"
                                 z3="12.180776"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.022,2.3513,10.3771;4.2942,5.2966,9.3601;4.5845,8.4768,13.8181;4.2428,5.2591,7.6963;5.8132,4.8794,9.8795;1.4346,1.878,10.5193;3.7384,1.5216,9.1278;3.8424,6.9679,9.9378;4.8387,10.0297,14.3633;5.3841,7.2843,14.9497;2.9572,8.181,13.7189;3.0475,4.148,10.0451;3.9257,2.0289,11.9273;2.1062,.8483,15.9898;2.4015,4.1482,16.5176;4.9326,6.5355,16.556;1.6419,4.7167,17.8841;1.4198,4.3811,15.2023;2.8254,-.4442,16.7514;.4588,.7696,16.2108;3.9928,5.0053,16.2671;4.0587,7.6065,17.4716;2.7676,2.3722,16.7421;6.3454,6.1436,17.3493;3.9333,.6891,13.1675;3.9657,-.7908,12.4056;5.2964,.8652,14.0989;2.4329,.7798,14.1973;4.786,8.442,10.4602;3.7864,9.7627,10.3191;6.1146,8.6494,9.4824;5.3723,8.2775,12.1808;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">60</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62899438</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00105064</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">0.00031415</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">0.00105064</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00031415</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02443348</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">0.00870690</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="3.019683"
                                 y3="2.364248"
                                 z3="10.395882"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.299517"
                                 y3="5.303205"
                                 z3="9.361369"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.583873"
                                 y3="8.474376"
                                 z3="13.810816"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.238972"
                                 y3="5.24835"
                                 z3="7.698345"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.82205"
                                 y3="4.893767"
                                 z3="9.876626"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.429275"
                                 y3="1.902406"
                                 z3="10.542603"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.725836"
                                 y3="1.531669"
                                 z3="9.142824"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.848599"
                                 y3="6.98011"
                                 z3="9.922251"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.831587"
                                 y3="10.026948"
                                 z3="14.35978"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.384425"
                                 y3="7.281847"
                                 z3="14.942014"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.957872"
                                 y3="8.17285"
                                 z3="13.707709"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.058035"
                                 y3="4.160869"
                                 z3="10.066404"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.926346"
                                 y3="2.031878"
                                 z3="11.942475"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.108484"
                                 y3="0.840422"
                                 z3="15.995214"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.397669"
                                 y3="4.141697"
                                 z3="16.511346"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.928155"
                                 y3="6.530616"
                                 z3="16.545747"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.640896"
                                 y3="4.712233"
                                 z3="17.878633"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.410616"
                                 y3="4.366977"
                                 z3="15.198726"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.827873"
                                 y3="-0.449436"
                                 z3="16.761121"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.461233"
                                 y3="0.762581"
                                 z3="16.217761"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.984352"
                                 y3="5.00391"
                                 z3="16.25128"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.055333"
                                 y3="7.602155"
                                 z3="17.461868"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.769696"
                                 y3="2.367492"
                                 z3="16.741044"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.33848"
                                 y3="6.133486"
                                 z3="17.340794"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.934154"
                                 y3="0.682935"
                                 z3="13.172472"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.965691"
                                 y3="-0.791264"
                                 z3="12.399523"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.297696"
                                 y3="0.852274"
                                 z3="14.104481"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.43388"
                                 y3="0.76453"
                                 z3="14.202778"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.792315"
                                 y3="8.451259"
                                 z3="10.453384"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.793511"
                                 y3="9.77277"
                                 z3="10.315432"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.12267"
                                 y3="8.661772"
                                 z3="9.478631"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.374664"
                                 y3="8.281052"
                                 z3="12.1745"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0197,2.3642,10.3959;4.2995,5.3032,9.3614;4.5839,8.4744,13.8108;4.239,5.2484,7.6983;5.822,4.8938,9.8766;1.4293,1.9024,10.5426;3.7258,1.5317,9.1428;3.8486,6.9801,9.9223;4.8316,10.0269,14.3598;5.3844,7.2818,14.942;2.9579,8.1729,13.7077;3.058,4.1609,10.0664;3.9263,2.0319,11.9425;2.1085,.8404,15.9952;2.3977,4.1417,16.5113;4.9282,6.5306,16.5457;1.6409,4.7122,17.8786;1.4106,4.367,15.1987;2.8279,-.4494,16.7611;.4612,.7626,16.2178;3.9844,5.0039,16.2513;4.0553,7.6022,17.4619;2.7697,2.3675,16.741;6.3385,6.1335,17.3408;3.9342,.6829,13.1725;3.9657,-.7913,12.3995;5.2977,.8523,14.1045;2.4339,.7645,14.2028;4.7923,8.4513,10.4534;3.7935,9.7728,10.3154;6.1227,8.6618,9.4786;5.3747,8.2811,12.1745;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">61</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62880733</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00105150</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">0.00033301</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">0.00105150</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00033301</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02445032</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">0.00641428</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="3.022639"
                                 y3="2.365465"
                                 z3="10.399997"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.302359"
                                 y3="5.304377"
                                 z3="9.374842"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.582282"
                                 y3="8.479899"
                                 z3="13.808291"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.251326"
                                 y3="5.23929"
                                 z3="7.712002"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.822678"
                                 y3="4.90082"
                                 z3="9.901076"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.432486"
                                 y3="1.900448"
                                 z3="10.538931"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.73404"
                                 y3="1.541303"
                                 z3="9.144422"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.846284"
                                 y3="6.984186"
                                 z3="9.922841"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.827298"
                                 y3="10.032342"
                                 z3="14.358882"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.385897"
                                 y3="7.287607"
                                 z3="14.93764"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.956861"
                                 y3="8.175442"
                                 z3="13.705571"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.059213"
                                 y3="4.163762"
                                 z3="10.080116"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.92458"
                                 y3="2.025292"
                                 z3="11.947894"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.10796"
                                 y3="0.839823"
                                 z3="15.99711"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.401089"
                                 y3="4.141092"
                                 z3="16.503384"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.931259"
                                 y3="6.530081"
                                 z3="16.538553"/>
                           <atom elementType="O"
                                 id="a17"
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                                 y3="4.362602"
                                 z3="15.191074"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.824576"
                                 y3="-0.450254"
                                 z3="16.765269"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.460892"
                                 y3="0.767791"
                                 z3="16.222923"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.986644"
                                 y3="5.004443"
                                 z3="16.240111"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.059899"
                                 y3="7.598718"
                                 z3="17.459514"/>
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                                 id="a23"
                                 x3="2.774797"
                                 y3="2.367429"
                                 z3="16.737202"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.342427"
                                 y3="6.129572"
                                 z3="17.33049"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.928465"
                                 y3="0.671917"
                                 z3="13.172243"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.951568"
                                 y3="-0.799894"
                                 z3="12.39433"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.293984"
                                 y3="0.831669"
                                 z3="14.103165"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.429475"
                                 y3="0.757456"
                                 z3="14.204222"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.788218"
                                 y3="8.457751"
                                 z3="10.451229"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.787168"
                                 y3="9.777582"
                                 z3="10.314207"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.116756"
                                 y3="8.669951"
                                 z3="9.474437"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.372693"
                                 y3="8.288358"
                                 z3="12.171739"/>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0226,2.3655,10.4;4.3024,5.3044,9.3748;4.5823,8.4799,13.8083;4.2513,5.2393,7.712;5.8227,4.9008,9.9011;1.4325,1.9004,10.5389;3.734,1.5413,9.1444;3.8463,6.9842,9.9228;4.8273,10.0323,14.3589;5.3859,7.2876,14.9376;2.9569,8.1754,13.7056;3.0592,4.1638,10.0801;3.9246,2.0253,11.9479;2.108,.8398,15.9971;2.4011,4.1411,16.5034;4.9313,6.5301,16.5386;1.6448,4.7137,17.8701;1.4129,4.3626,15.1911;2.8246,-.4503,16.7653;.4609,.7678,16.2229;3.9866,5.0044,16.2401;4.0599,7.5987,17.4595;2.7748,2.3674,16.7372;6.3424,6.1296,17.3305;3.9285,.6719,13.1722;3.9516,-.7999,12.3943;5.294,.8317,14.1032;2.4295,.7575,14.2042;4.7882,8.4578,10.4512;3.7872,9.7776,10.3142;6.1168,8.67,9.4744;5.3727,8.2884,12.1717;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">62</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62880911</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00115417</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">0.00030179</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">0.00115417</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00030179</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07741556</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">0.02236287</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="3.027828"
                                 y3="2.360041"
                                 z3="10.416437"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.294416"
                                 y3="5.304255"
                                 z3="9.426487"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.586625"
                                 y3="8.512873"
                                 z3="13.807842"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.261638"
                                 y3="5.219079"
                                 z3="7.764388"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.810488"
                                 y3="4.910767"
                                 z3="9.972636"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.44224"
                                 y3="1.879439"
                                 z3="10.550297"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.741371"
                                 y3="1.568614"
                                 z3="9.141127"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.831512"
                                 y3="6.990289"
                                 z3="9.950066"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.84134"
                                 y3="10.063809"
                                 z3="14.3586"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.388727"
                                 y3="7.315431"
                                 z3="14.932734"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.959257"
                                 y3="8.218335"
                                 z3="13.706716"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.049219"
                                 y3="4.164398"
                                 z3="10.129882"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.935618"
                                 y3="1.989925"
                                 z3="11.954295"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.110543"
                                 y3="0.840327"
                                 z3="15.992386"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.413375"
                                 y3="4.143409"
                                 z3="16.461741"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.934111"
                                 y3="6.538259"
                                 z3="16.523218"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.64411"
                                 y3="4.724058"
                                 z3="17.81782"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.435816"
                                 y3="4.352144"
                                 z3="15.13986"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.816695"
                                 y3="-0.447073"
                                 z3="16.774645"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.463266"
                                 y3="0.785463"
                                 z3="16.221145"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.998724"
                                 y3="5.010074"
                                 z3="16.20697"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.05436"
                                 y3="7.592004"
                                 z3="17.453533"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.789845"
                                 y3="2.371787"
                                 z3="16.714371"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.345514"
                                 y3="6.136229"
                                 z3="17.313971"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.922384"
                                 y3="0.626295"
                                 z3="13.164445"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.915993"
                                 y3="-0.840096"
                                 z3="12.375955"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.293042"
                                 y3="0.754253"
                                 z3="14.093857"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.425689"
                                 y3="0.732873"
                                 z3="14.19931"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.777806"
                                 y3="8.469677"
                                 z3="10.455439"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.776685"
                                 y3="9.789017"
                                 z3="10.31489"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.098239"
                                 y3="8.672182"
                                 z3="9.46614"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.376965"
                                 y3="8.311847"
                                 z3="12.172634"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0278,2.36,10.4164;4.2944,5.3043,9.4265;4.5866,8.5129,13.8078;4.2616,5.2191,7.7644;5.8105,4.9108,9.9726;1.4422,1.8794,10.5503;3.7414,1.5686,9.1411;3.8315,6.9903,9.9501;4.8413,10.0638,14.3586;5.3887,7.3154,14.9327;2.9593,8.2183,13.7067;3.0492,4.1644,10.1299;3.9356,1.9899,11.9543;2.1105,.8403,15.9924;2.4134,4.1434,16.4617;4.9341,6.5383,16.5232;1.6441,4.7241,17.8178;1.4358,4.3521,15.1399;2.8167,-.4471,16.7746;.4633,.7855,16.2211;3.9987,5.0101,16.207;4.0544,7.592,17.4535;2.7898,2.3718,16.7144;6.3455,6.1362,17.314;3.9224,.6263,13.1644;3.916,-.8401,12.376;5.293,.7543,14.0939;2.4257,.7329,14.1993;4.7778,8.4697,10.4554;3.7767,9.789,10.3149;6.0982,8.6722,9.4661;5.377,8.3118,12.1726;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">63</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62852037</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082505</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">0.00025403</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">0.00082505</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00025403</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04242186</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">0.01510336</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="3.033398"
                                 y3="2.359443"
                                 z3="10.433227"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.2956"
                                 y3="5.307944"
                                 z3="9.457281"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.59118"
                                 y3="8.530731"
                                 z3="13.806458"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.2662"
                                 y3="5.212435"
                                 z3="7.795858"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.812308"
                                 y3="4.924413"
                                 z3="10.009077"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.447825"
                                 y3="1.876384"
                                 z3="10.556104"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.752057"
                                 y3="1.582511"
                                 z3="9.151952"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.825257"
                                 y3="6.995757"
                                 z3="9.968189"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.844728"
                                 y3="10.078094"
                                 z3="14.368618"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.395768"
                                 y3="7.326782"
                                 z3="14.922386"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.964246"
                                 y3="8.234991"
                                 z3="13.705028"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.054864"
                                 y3="4.167118"
                                 z3="10.16762"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.938834"
                                 y3="1.972621"
                                 z3="11.968523"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.108012"
                                 y3="0.836563"
                                 z3="15.994465"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.414634"
                                 y3="4.14483"
                                 z3="16.429658"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.940512"
                                 y3="6.533827"
                                 z3="16.504832"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.639247"
                                 y3="4.732095"
                                 z3="17.779268"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.442191"
                                 y3="4.34402"
                                 z3="15.102503"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.813565"
                                 y3="-0.442673"
                                 z3="16.790725"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.461207"
                                 y3="0.787806"
                                 z3="16.228439"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.999387"
                                 y3="5.012392"
                                 z3="16.174355"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.066261"
                                 y3="7.581484"
                                 z3="17.447147"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.793484"
                                 y3="2.375173"
                                 z3="16.694365"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.35134"
                                 y3="6.118597"
                                 z3="17.289876"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.915352"
                                 y3="0.600111"
                                 z3="13.168017"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.902048"
                                 y3="-0.859953"
                                 z3="12.367742"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.284943"
                                 y3="0.711831"
                                 z3="14.100838"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.418247"
                                 y3="0.705953"
                                 z3="14.20208"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.768384"
                                 y3="8.483486"
                                 z3="10.454884"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.760728"
                                 y3="9.797425"
                                 z3="10.310242"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.081221"
                                 y3="8.684013"
                                 z3="9.454851"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.380412"
                                 y3="8.34378"
                                 z3="12.169224"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0334,2.3594,10.4332;4.2956,5.3079,9.4573;4.5912,8.5307,13.8065;4.2662,5.2124,7.7959;5.8123,4.9244,10.0091;1.4478,1.8764,10.5561;3.7521,1.5825,9.152;3.8253,6.9958,9.9682;4.8447,10.0781,14.3686;5.3958,7.3268,14.9224;2.9642,8.235,13.705;3.0549,4.1671,10.1676;3.9388,1.9726,11.9685;2.108,.8366,15.9945;2.4146,4.1448,16.4297;4.9405,6.5338,16.5048;1.6392,4.7321,17.7793;1.4422,4.344,15.1025;2.8136,-.4427,16.7907;.4612,.7878,16.2284;3.9994,5.0124,16.1744;4.0663,7.5815,17.4471;2.7935,2.3752,16.6944;6.3513,6.1186,17.2899;3.9154,.6001,13.168;3.902,-.86,12.3677;5.2849,.7118,14.1008;2.4182,.706,14.2021;4.7684,8.4835,10.4549;3.7607,9.7974,10.3102;6.0812,8.684,9.4549;5.3804,8.3438,12.1692;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">64</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62827101</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00067130</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">0.00022610</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">0.00067130</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00022610</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04112092</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">0.01559333</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="3.041312"
                                 y3="2.35301"
                                 z3="10.444049"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.295775"
                                 y3="5.30941"
                                 z3="9.488775"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.596183"
                                 y3="8.551742"
                                 z3="13.809065"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.271135"
                                 y3="5.209675"
                                 z3="7.827662"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.812817"
                                 y3="4.934403"
                                 z3="10.045791"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.456596"
                                 y3="1.864402"
                                 z3="10.553569"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.768524"
                                 y3="1.592339"
                                 z3="9.157902"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.817295"
                                 y3="6.996747"
                                 z3="9.993405"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.854155"
                                 y3="10.094284"
                                 z3="14.383174"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.403705"
                                 y3="7.338919"
                                 z3="14.912928"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.968608"
                                 y3="8.259759"
                                 z3="13.710779"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.059842"
                                 y3="4.163869"
                                 z3="10.200117"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.942586"
                                 y3="1.950856"
                                 z3="11.97811"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.104109"
                                 y3="0.83584"
                                 z3="15.994277"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.415731"
                                 y3="4.150117"
                                 z3="16.397533"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.949516"
                                 y3="6.530469"
                                 z3="16.487781"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.63523"
                                 y3="4.743276"
                                 z3="17.741525"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.448239"
                                 y3="4.342422"
                                 z3="15.065797"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.808561"
                                 y3="-0.434295"
                                 z3="16.806158"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.457633"
                                 y3="0.793297"
                                 z3="16.232105"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.000935"
                                 y3="5.017135"
                                 z3="16.142856"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.083013"
                                 y3="7.571866"
                                 z3="17.444166"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.79468"
                                 y3="2.381685"
                                 z3="16.672101"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.360595"
                                 y3="6.1002"
                                 z3="17.264324"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.908371"
                                 y3="0.572557"
                                 z3="13.170383"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.888864"
                                 y3="-0.88304"
                                 z3="12.361984"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.276166"
                                 y3="0.67071"
                                 z3="14.107182"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.410306"
                                 y3="0.68006"
                                 z3="14.203071"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.75467"
                                 y3="8.495251"
                                 z3="10.457313"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.738461"
                                 y3="9.801947"
                                 z3="10.306192"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.058855"
                                 y3="8.692879"
                                 z3="9.445356"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.380974"
                                 y3="8.378193"
                                 z3="12.168404"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0413,2.353,10.444;4.2958,5.3094,9.4888;4.5962,8.5517,13.8091;4.2711,5.2097,7.8277;5.8128,4.9344,10.0458;1.4566,1.8644,10.5536;3.7685,1.5923,9.1579;3.8173,6.9967,9.9934;4.8542,10.0943,14.3832;5.4037,7.3389,14.9129;2.9686,8.2598,13.7108;3.0598,4.1639,10.2001;3.9426,1.9509,11.9781;2.1041,.8358,15.9943;2.4157,4.1501,16.3975;4.9495,6.5305,16.4878;1.6352,4.7433,17.7415;1.4482,4.3424,15.0658;2.8086,-.4343,16.8062;.4576,.7933,16.2321;4.0009,5.0171,16.1429;4.083,7.5719,17.4442;2.7947,2.3817,16.6721;6.3606,6.1002,17.2643;3.9084,.5726,13.1704;3.8889,-.883,12.362;5.2762,.6707,14.1072;2.4103,.6801,14.2031;4.7547,8.4953,10.4573;3.7385,9.8019,10.3062;6.0589,8.6929,9.4454;5.381,8.3782,12.1684;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">65</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62819054</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00079159</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">0.00024035</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">0.00079159</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00024035</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03502631</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">0.01430859</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="3.052247"
                                 y3="2.338507"
                                 z3="10.445102"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.295443"
                                 y3="5.308735"
                                 z3="9.514715"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.601353"
                                 y3="8.573731"
                                 z3="13.815121"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.274006"
                                 y3="5.217841"
                                 z3="7.853115"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.813666"
                                 y3="4.939242"
                                 z3="10.07255"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.468861"
                                 y3="1.843353"
                                 z3="10.542204"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.788917"
                                 y3="1.591791"
                                 z3="9.156172"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.807009"
                                 y3="6.990577"
                                 z3="10.028183"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.866691"
                                 y3="10.111906"
                                 z3="14.39793"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.410426"
                                 y3="7.35269"
                                 z3="14.90849"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.972439"
                                 y3="8.287992"
                                 z3="13.721499"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.065944"
                                 y3="4.151814"
                                 z3="10.218449"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.948856"
                                 y3="1.9261"
                                 z3="11.979409"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.098092"
                                 y3="0.839788"
                                 z3="15.989177"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.417647"
                                 y3="4.159094"
                                 z3="16.37427"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.959245"
                                 y3="6.530193"
                                 z3="16.476862"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.637631"
                                 y3="4.752436"
                                 z3="17.718369"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.4516"
                                 y3="4.354566"
                                 z3="15.042041"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.797887"
                                 y3="-0.423589"
                                 z3="16.815622"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.451638"
                                 y3="0.806527"
                                 z3="16.228329"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.004148"
                                 y3="5.023936"
                                 z3="16.120231"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.1002"
                                 y3="7.565455"
                                 z3="17.446707"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.795747"
                                 y3="2.390208"
                                 z3="16.648389"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.371546"
                                 y3="6.086849"
                                 z3="17.243757"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.902584"
                                 y3="0.546931"
                                 z3="13.170075"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.877755"
                                 y3="-0.907793"
                                 z3="12.360158"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.267541"
                                 y3="0.635684"
                                 z3="14.111693"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.402341"
                                 y3="0.661037"
                                 z3="14.199525"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.737884"
                                 y3="8.501184"
                                 z3="10.463268"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.711668"
                                 y3="9.799253"
                                 z3="10.303477"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.032607"
                                 y3="8.693987"
                                 z3="9.438393"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.379822"
                                 y3="8.409959"
                                 z3="12.170552"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0522,2.3385,10.4451;4.2954,5.3087,9.5147;4.6014,8.5737,13.8151;4.274,5.2178,7.8531;5.8137,4.9392,10.0725;1.4689,1.8434,10.5422;3.7889,1.5918,9.1562;3.807,6.9906,10.0282;4.8667,10.1119,14.3979;5.4104,7.3527,14.9085;2.9724,8.288,13.7215;3.0659,4.1518,10.2184;3.9489,1.9261,11.9794;2.0981,.8398,15.9892;2.4176,4.1591,16.3743;4.9592,6.5302,16.4769;1.6376,4.7524,17.7184;1.4516,4.3546,15.042;2.7979,-.4236,16.8156;.4516,.8065,16.2283;4.0041,5.0239,16.1202;4.1002,7.5655,17.4467;2.7957,2.3902,16.6484;6.3715,6.0868,17.2438;3.9026,.5469,13.1701;3.8778,-.9078,12.3602;5.2675,.6357,14.1117;2.4023,.661,14.1995;4.7379,8.5012,10.4633;3.7117,9.7993,10.3035;6.0326,8.694,9.4384;5.3798,8.41,12.1706;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">66</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62823733</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00087301</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">0.00026588</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">0.00087301</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026588</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01476480</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">0.00657659</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="3.05904"
                                 y3="2.334427"
                                 z3="10.449955"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.297282"
                                 y3="5.312263"
                                 z3="9.52372"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.607511"
                                 y3="8.5811"
                                 z3="13.815048"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.272662"
                                 y3="5.222203"
                                 z3="7.862081"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.818613"
                                 y3="4.950615"
                                 z3="10.078087"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.475205"
                                 y3="1.839443"
                                 z3="10.542977"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.798027"
                                 y3="1.590517"
                                 z3="9.160755"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.801089"
                                 y3="6.991333"
                                 z3="10.03972"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.876416"
                                 y3="10.11681"
                                 z3="14.402403"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.414445"
                                 y3="7.354831"
                                 z3="14.904219"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.977861"
                                 y3="8.29825"
                                 z3="13.723798"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.075422"
                                 y3="4.148333"
                                 z3="10.229161"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.952559"
                                 y3="1.919281"
                                 z3="11.985299"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.094517"
                                 y3="0.839241"
                                 z3="15.988682"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.414077"
                                 y3="4.160682"
                                 z3="16.365082"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.961621"
                                 y3="6.52589"
                                 z3="16.468848"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.637911"
                                 y3="4.753501"
                                 z3="17.711609"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.443878"
                                 y3="4.356449"
                                 z3="15.035874"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.791291"
                                 y3="-0.420416"
                                 z3="16.823334"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.44801"
                                 y3="0.811453"
                                 z3="16.227575"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.999123"
                                 y3="5.026039"
                                 z3="16.105539"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.108731"
                                 y3="7.559656"
                                 z3="17.445675"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.795615"
                                 y3="2.392311"
                                 z3="16.637343"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.373279"
                                 y3="6.072084"
                                 z3="17.230741"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.901108"
                                 y3="0.537687"
                                 z3="13.173134"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.876781"
                                 y3="-0.915434"
                                 z3="12.360343"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.263879"
                                 y3="0.623607"
                                 z3="14.118231"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.398814"
                                 y3="0.64865"
                                 z3="14.200011"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.729943"
                                 y3="8.506196"
                                 z3="10.463145"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.698726"
                                 y3="9.800348"
                                 z3="10.302825"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.018882"
                                 y3="8.698243"
                                 z3="9.431062"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.381122"
                                 y3="8.424389"
                                 z3="12.167557"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.059,2.3344,10.45;4.2973,5.3123,9.5237;4.6075,8.5811,13.815;4.2727,5.2222,7.8621;5.8186,4.9506,10.0781;1.4752,1.8394,10.543;3.798,1.5905,9.1608;3.8011,6.9913,10.0397;4.8764,10.1168,14.4024;5.4144,7.3548,14.9042;2.9779,8.2982,13.7238;3.0754,4.1483,10.2292;3.9526,1.9193,11.9853;2.0945,.8392,15.9887;2.4141,4.1607,16.3651;4.9616,6.5259,16.4688;1.6379,4.7535,17.7116;1.4439,4.3564,15.0359;2.7913,-.4204,16.8233;.448,.8115,16.2276;3.9991,5.026,16.1055;4.1087,7.5597,17.4457;2.7956,2.3923,16.6373;6.3733,6.0721,17.2307;3.9011,.5377,13.1731;3.8768,-.9154,12.3603;5.2639,.6236,14.1182;2.3988,.6486,14.2;4.7299,8.5062,10.4631;3.6987,9.8003,10.3028;6.0189,8.6982,9.4311;5.3811,8.4244,12.1676;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">67</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62812580</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00069477</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">0.00020134</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">0.00069477</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00020134</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10527596</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">0.02424983</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="3.07954"
                                 y3="2.334888"
                                 z3="10.431526"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.304765"
                                 y3="5.323156"
                                 z3="9.490182"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.600877"
                                 y3="8.559516"
                                 z3="13.802723"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.276091"
                                 y3="5.237376"
                                 z3="7.827965"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.830252"
                                 y3="4.972736"
                                 z3="10.039243"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.49636"
                                 y3="1.833469"
                                 z3="10.510204"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.838341"
                                 y3="1.579328"
                                 z3="9.160717"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.796487"
                                 y3="6.997054"
                                 z3="10.013572"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.865608"
                                 y3="10.095675"
                                 z3="14.389221"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.400559"
                                 y3="7.334188"
                                 z3="14.897454"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.971279"
                                 y3="8.273536"
                                 z3="13.708499"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.094482"
                                 y3="4.146294"
                                 z3="10.193199"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.95368"
                                 y3="1.946196"
                                 z3="11.984845"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.08281"
                                 y3="0.842769"
                                 z3="15.991485"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.403371"
                                 y3="4.154196"
                                 z3="16.427697"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.956898"
                                 y3="6.510054"
                                 z3="16.467198"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.683283"
                                 y3="4.732285"
                                 z3="17.811207"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.380499"
                                 y3="4.367649"
                                 z3="15.14115"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.769336"
                                 y3="-0.432628"
                                 z3="16.810341"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.435742"
                                 y3="0.821788"
                                 z3="16.224703"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.979931"
                                 y3="5.016612"
                                 z3="16.114407"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.119613"
                                 y3="7.54987"
                                 z3="17.450906"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.792568"
                                 y3="2.382549"
                                 z3="16.662369"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.37331"
                                 y3="6.047772"
                                 z3="17.214736"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.900036"
                                 y3="0.569243"
                                 z3="13.179844"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.883994"
                                 y3="-0.888266"
                                 z3="12.3754"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.2588"
                                 y3="0.665903"
                                 z3="14.130027"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.393193"
                                 y3="0.678205"
                                 z3="14.200546"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.732296"
                                 y3="8.503432"
                                 z3="10.449436"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.707557"
                                 y3="9.803558"
                                 z3="10.2940"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.025694"
                                 y3="8.695008"
                                 z3="9.423378"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.37619"
                                 y3="8.406573"
                                 z3="12.15565"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0795,2.3349,10.4315;4.3048,5.3232,9.4902;4.6009,8.5595,13.8027;4.2761,5.2374,7.828;5.8303,4.9727,10.0392;1.4964,1.8335,10.5102;3.8383,1.5793,9.1607;3.7965,6.9971,10.0136;4.8656,10.0957,14.3892;5.4006,7.3342,14.8975;2.9713,8.2735,13.7085;3.0945,4.1463,10.1932;3.9537,1.9462,11.9848;2.0828,.8428,15.9915;2.4034,4.1542,16.4277;4.9569,6.5101,16.4672;1.6833,4.7323,17.8112;1.3805,4.3676,15.1411;2.7693,-.4326,16.8103;.4357,.8218,16.2247;3.9799,5.0166,16.1144;4.1196,7.5499,17.4509;2.7926,2.3825,16.6624;6.3733,6.0478,17.2147;3.9,.5692,13.1798;3.884,-.8883,12.3754;5.2588,.6659,14.13;2.3932,.6782,14.2005;4.7323,8.5034,10.4494;3.7076,9.8036,10.294;6.0257,8.695,9.4234;5.3762,8.4066,12.1556;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">68</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62846879</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00116008</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">0.00028833</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">0.00116008</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028833</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06345966</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">0.01485260</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="3.063593"
                                 y3="2.338898"
                                 z3="10.446403"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.2976"
                                 y3="5.318287"
                                 z3="9.504814"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.609212"
                                 y3="8.571163"
                                 z3="13.807791"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.267077"
                                 y3="5.228296"
                                 z3="7.843031"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.82165"
                                 y3="4.960068"
                                 z3="10.053148"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.479776"
                                 y3="1.84252"
                                 z3="10.539047"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.806886"
                                 y3="1.585712"
                                 z3="9.164997"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.79883"
                                 y3="6.996395"
                                 z3="10.023869"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.882799"
                                 y3="10.107001"
                                 z3="14.391994"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.40707"
                                 y3="7.343448"
                                 z3="14.901479"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.978278"
                                 y3="8.294258"
                                 z3="13.714727"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.080766"
                                 y3="4.150934"
                                 z3="10.21264"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.95163"
                                 y3="1.93932"
                                 z3="11.988597"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.092119"
                                 y3="0.837048"
                                 z3="15.992826"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.408331"
                                 y3="4.15227"
                                 z3="16.390738"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.952955"
                                 y3="6.51871"
                                 z3="16.468236"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.652718"
                                 y3="4.742103"
                                 z3="17.75016"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.416303"
                                 y3="4.348168"
                                 z3="15.077691"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.784673"
                                 y3="-0.429926"
                                 z3="16.81966"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.445148"
                                 y3="0.810283"
                                 z3="16.227352"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.988093"
                                 y3="5.019482"
                                 z3="16.107836"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="4.100763"
                                 y3="7.554732"
                                 z3="17.443154"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.795563"
                                 y3="2.384106"
                                 z3="16.652982"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.364523"
                                 y3="6.065019"
                                 z3="17.230027"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.904355"
                                 y3="0.556921"
                                 z3="13.177316"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.88708"
                                 y3="-0.896746"
                                 z3="12.365789"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.266033"
                                 y3="0.64961"
                                 z3="14.123568"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.400753"
                                 y3="0.662094"
                                 z3="14.202752"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="4.735837"
                                 y3="8.50308"
                                 z3="10.457713"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="3.710914"
                                 y3="9.80311"
                                 z3="10.303664"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="6.026463"
                                 y3="8.694235"
                                 z3="9.427816"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="5.385652"
                                 y3="8.409383"
                                 z3="12.16202"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="O24V8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">791.5176000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0636,2.3389,10.4464;4.2976,5.3183,9.5048;4.6092,8.5712,13.8078;4.2671,5.2283,7.843;5.8216,4.9601,10.0531;1.4798,1.8425,10.539;3.8069,1.5857,9.165;3.7988,6.9964,10.0239;4.8828,10.107,14.392;5.4071,7.3434,14.9015;2.9783,8.2943,13.7147;3.0808,4.1509,10.2126;3.9516,1.9393,11.9886;2.0921,.837,15.9928;2.4083,4.1523,16.3907;4.953,6.5187,16.4682;1.6527,4.7421,17.7502;1.4163,4.3482,15.0777;2.7847,-.4299,16.8197;.4451,.8103,16.2274;3.9881,5.0195,16.1078;4.1008,7.5547,17.4432;2.7956,2.3841,16.653;6.3645,6.065,17.23;3.9044,.5569,13.1773;3.8871,-.8967,12.3658;5.266,.6496,14.1236;2.4008,.6621,14.2028;4.7358,8.5031,10.4577;3.7109,9.8031,10.3037;6.0265,8.6942,9.4278;5.3857,8.4094,12.162;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">69</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">69</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.62823864</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00033221</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">0.00012138</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">0.00033221</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00012138</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00876587</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">0.00274387</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">-8</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">V V V O O O O O O O O O O V V V O O O O O O O O V O O O V O O O</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="32">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 50.94396300 50.94396300 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 50.94396300 15.99491400 15.99491400 15.99491400 50.94396300 15.99491400 15.99491400 15.99491400</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">23829.0737 34263.5844 52144.5496</array>
                        <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                        <module cmlx:templateRef="energies">
                           <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                           <list cmlx:templateRef="entropy">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">45.884</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">38.984</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">135.855</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">220.724</scalar>
                           </list>
                           <list cmlx:templateRef="internalEnergy">
                              <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">69.864</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">71.642</scalar>
                           </list>
                           <list cmlx:templateRef="heat">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">113.392</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">119.354</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">15744.09</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">443.01</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">16688.35</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">2.169320</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="90">-23.378 -16.602 -14.990 -11.912 -8.212 -1.715 5.101 16.553 21.465 26.669 30.133 32.821 43.156 44.761 51.325 55.242 60.072 62.067 101.042 104.745 113.577 128.259 137.457 143.337 150.639 157.250 189.450 189.844 192.794 195.644 200.839 203.962 205.837 209.160 240.421 249.278 254.906 267.186 272.321 281.725 286.545 292.837 299.296 306.351 311.106 316.654 325.034 325.178 332.800 335.784 338.575 341.397 342.383 345.774 346.469 348.021 350.096 350.485 469.281 483.277 493.807 502.227 512.214 522.902 538.060 547.295 628.037 677.465 684.544 745.037 749.022 777.993 782.945 796.075 893.623 897.007 898.385 899.054 900.352 903.596 904.225 904.685 907.087 908.516 911.741 915.686 919.354 926.842 927.794 931.547</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="32">V V V O O O O O O O O O O V V V O O O O O O O O V O O O V O O O</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="8640">-0.020 -0.017 0.047 -0.050 -0.007 0.018 -0.007 0.009 0.057 -0.111 -0.002 0.018 -0.027 0.001 -0.040 -0.020 -0.012 0.070 -0.045 -0.010 0.029 -0.041 -0.011 0.039 0.003 0.021 0.020 0.021 0.036 0.065 -0.009 0.005 0.100 -0.017 -0.015 0.060 0.004 -0.034 0.028 -0.027 0.018 0.011 0.055 0.020 -0.245 0.081 0.010 0.069 -0.281 0.138 -0.482 0.395 -0.068 -0.514 -0.064 0.042 0.079 -0.034 0.052 -0.030 0.142 -0.032 0.087 0.055 -0.032 0.092 -0.030 0.034 -0.024 0.111 0.059 0.042 0.018 -0.032 0.032 0.043 -0.032 0.032 0.013 -0.011 0.037 0.014 -0.060 0.027 -0.044 -0.011 0.047 -0.050 -0.014 0.062 -0.049 0.003 0.044 -0.041 -0.025 0.044 0.027 0.005 0.037 -0.044 0.016 -0.022 0.097 0.031 0.030 -0.109 0.040 -0.023 -0.022 0.014 -0.087 0.038 -0.031 0.035 0.054 -0.002 0.057 -0.031 0.006 0.021 0.195 0.021 0.012 0.092 0.004 0.002 0.080 0.104 0.115 -0.015 0.002 0.005 0.023 0.058 0.053 0.020 -0.001 0.044 -0.188 0.034 -0.087 0.002 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                        </list>
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                        </list>
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                  <atom elementType="O"
                        id="a23"
                        x3="2.795563"
                        y3="2.384106"
                        z3="16.652982"/>
                  <atom elementType="O"
                        id="a24"
                        x3="6.364523"
                        y3="6.065019"
                        z3="17.230027"/>
                  <atom elementType="V"
                        id="a25"
                        x3="3.904355"
                        y3="0.556921"
                        z3="13.177316"/>
                  <atom elementType="O"
                        id="a26"
                        x3="3.88708"
                        y3="-0.896746"
                        z3="12.365789"/>
                  <atom elementType="O"
                        id="a27"
                        x3="5.266033"
                        y3="0.64961"
                        z3="14.123568"/>
                  <atom elementType="O"
                        id="a28"
                        x3="2.400753"
                        y3="0.662094"
                        z3="14.202752"/>
                  <atom elementType="V"
                        id="a29"
                        x3="4.735837"
                        y3="8.50308"
                        z3="10.457713"/>
                  <atom elementType="O"
                        id="a30"
                        x3="3.710914"
                        y3="9.80311"
                        z3="10.303664"/>
                  <atom elementType="O"
                        id="a31"
                        x3="6.026463"
                        y3="8.694235"
                        z3="9.427816"/>
                  <atom elementType="O"
                        id="a32"
                        x3="5.385652"
                        y3="8.409383"
                        z3="12.16202"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
               </bondArray>
               <formula concise="O24V8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">791.5176000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/24O.8V/rO24V8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;27;28;30;31;32;1;2;3;14;15;16;25;29/rA:32nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1O1OVO1O1O/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s8;s29;s29;s3s29;/rC:3.0636,2.3389,10.4464;4.2976,5.3183,9.5048;4.6092,8.5712,13.8078;4.2671,5.2283,7.843;5.8216,4.9601,10.0531;1.4798,1.8425,10.539;3.8069,1.5857,9.165;3.7988,6.9964,10.0239;4.8828,10.107,14.392;5.4071,7.3434,14.9015;2.9783,8.2943,13.7147;3.0808,4.1509,10.2126;3.9516,1.9393,11.9886;2.0921,.837,15.9928;2.4083,4.1523,16.3907;4.953,6.5187,16.4682;1.6527,4.7421,17.7502;1.4163,4.3482,15.0777;2.7847,-.4299,16.8197;.4451,.8103,16.2274;3.9881,5.0195,16.1078;4.1008,7.5547,17.4432;2.7956,2.3841,16.653;6.3645,6.065,17.23;3.9044,.5569,13.1773;3.8871,-.8967,12.3658;5.266,.6496,14.1236;2.4008,.6621,14.2028;4.7358,8.5031,10.4577;3.7109,9.8031,10.3037;6.0265,8.6942,9.4278;5.3857,8.4094,12.162;/R:/0/N:4,5,6,7,30,31,26,27,9,11,19,20,22,24,17,18,12,8,13,32,28,10,23,21,2,1,29,25,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28,29,30,31,32)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</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">119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-5.723 -5.619 -5.448 -5.417 -5.403 -5.395 -5.382 -5.380 -5.364 -5.336 -2.204 -2.159 -2.007 -1.990 -1.870 -1.801 -1.698 -1.686 -1.527 -1.476</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">0.00000000050828</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00022809815575</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00011868227709</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="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">V V V O O O O O O O O O O V V V O O O O O O O O V O O O V O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">1.7339 1.7356 1.7342 -0.8647 -0.8422 -0.8590 -0.8544 -1.0229 -0.8697 -1.0281 -0.8327 -1.0267 -1.0171 1.7292 1.7400 1.7311 -0.8631 -0.8352 -0.8641 -0.8628 -1.0185 -0.8443 -1.0240 -0.8729 1.7398 -0.8655 -0.8522 -1.0169 1.7332 -0.8588 -0.8576 -1.0237</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="32">1.9877 1.9874 1.9875 1.9622 1.9630 1.9638 1.9624 1.9505 1.9618 1.9495 1.9642 1.9501 1.9502 1.9872 1.9857 1.9861 1.9627 1.9652 1.9615 1.9614 1.9487 1.9627 1.9501 1.9625 1.9834 1.9617 1.9636 1.9503 1.9858 1.9624 1.9625 1.9502</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="32">6.2094 6.2090 6.2098 4.8797 4.8558 4.8722 4.8690 5.0498 4.8853 5.0564 4.8448 5.0542 5.0444 6.2145 6.2060 6.2134 4.8775 4.8464 4.8798 4.8785 5.0485 4.8583 5.0513 4.8877 6.2073 4.8810 4.8654 5.0439 6.2107 4.8734 4.8720 5.0509</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="32">3.0691 3.0679 3.0686 0.0227 0.0233 0.0230 0.0230 0.0225 0.0227 0.0222 0.0236 0.0224 0.0225 3.0691 3.0682 3.0694 0.0229 0.0237 0.0228 0.0229 0.0212 0.0233 0.0226 0.0227 3.0694 0.0228 0.0232 0.0227 3.0704 0.0230 0.0230 0.0225</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="32">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="32">V V V O O O O O O O O O O V V V O O O O O O O O V O O O V O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="32">2.000266 1.999922 1.999523 -0.981390 -0.969398 -0.975877 -0.977385 -1.046499 -0.985378 -1.052507 -0.962660 -1.048753 -1.044551 2.001214 2.003077 2.001236 -0.979873 -0.959953 -0.981676 -0.981342 -1.051048 -0.970048 -1.048695 -0.985495 2.000777 -0.985165 -0.971519 -1.044715 2.000277 -0.977758 -0.976991 -1.047616</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="32">1.610967 1.615322 1.616451 -0.883404 -0.853724 -0.877061 -0.873762 -0.869335 -0.888840 -0.880510 -0.842237 -0.877886 -0.841888 1.610550 1.613842 1.605813 -0.881793 -0.846551 -0.888005 -0.884982 -0.838878 -0.857722 -0.873192 -0.899925 1.609340 -0.889796 -0.871026 -0.844900 1.614867 -0.879739 -0.878706 -0.873286</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="32">1.691905 1.634857 1.623956 -0.871675 -0.850252 -0.879067 -0.889183 -0.921488 -0.871814 -0.909072 -0.836718 -0.918400 -0.905520 1.692714 1.656411 1.701866 -0.882907 -0.846850 -0.894172 -0.890875 -0.900041 -0.889369 -0.924166 -0.902418 1.655997 -0.891532 -0.865545 -0.908773 1.693638 -0.887252 -0.882866 -0.931390</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-142.80135259 -176.05858598 -510.37947624</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">558.45864822</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2662.23854761 -829.17875991 -2057.35605396 1956.12328091 -2555.56243878 -4618.36182852</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-168.1346</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">263.9582</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-48.8508</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-256.7616</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-79.4203</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-289.2091</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar18-2021 15:27:55  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar18-2021 15:27:55  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar18-2021 15:27:56  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar18-2021 15:27:56  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">Mar18-2021 15:27:57  Nodes: 1  Procs: 24</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-8</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62737376</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62735618</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62643774</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62684258</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62722690</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62714957</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62710464</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62705903</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62708461</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62727464</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62733809</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62764627</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62803770</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62820512</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62832256</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62835047</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62872419</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62883781</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62859384</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62856980</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62869323</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62873275</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62908314</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62896128</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62812298</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62866171</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62891723</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62891948</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62882460</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62873318</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62909363</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62957755</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62969886</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62932143</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62961094</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62995264</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62975273</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62905393</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62942169</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62972980</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62976142</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62984763</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62972863</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62992223</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62997588</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62988234</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62949307</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62936675</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62945640</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62945746</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62956855</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62952686</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62951083</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62936290</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62947387</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62937605</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62927137</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62910613</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62899438</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62880733</scalar>
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                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.62880911</scalar>
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                  <scalar dataType="xsd:double"
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                          units="nonsi:hartree">-10.62827101</scalar>
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                          units="nonsi:hartree">-10.62819054</scalar>
                  <scalar dataType="xsd:double"
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                  <scalar dataType="xsd:double"
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                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
