<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        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:t="http://www.iochem-bd.org/dictionary/turbomole/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="turbomole.job.last">
   <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">TURBOMOLE</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="programVersion">7.3</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">9 Jul 2018 at 10:31:25</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">node033.lawrence</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Local memory allocated for RDGRAD: 9 MiB</scalar>
               </parameter>
               <parameter dictRef="cc:date">
                  <scalar dataType="xsd:date">2023-07-11T13:08:14.919</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="t:atoms">
                  <list cmlx:templateRef="atoms">
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">cl</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">cl</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">v</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">2-6</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">v</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">7-21</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">22,25-26,31,34-35,40-41,45-46,52,56,60,64,68,72,76,80,84,88</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">23-24,27-30,32-33,36-39,42-44,47-51,53-55,57-59,61-63,65-67,69-71,73-75,</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">uhf</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">pbe0</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m4</scalar>
               </parameter>
               <parameter dictRef="t:ri">
                  <scalar dataType="xsd:string">rij</scalar>
               </parameter>
               <parameter dictRef="t:basis">
                  <list id="turbomole.basis">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">cl v o c h</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="5">def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="5">5s5p2d1f 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.04580287"
                        y3="-0.0271674"
                        z3="-0.32172796"/>
                  <atom elementType="V"
                        id="a2"
                        x3="-1.18787245"
                        y3="-2.33575772"
                        z3="0.23067556"/>
                  <atom elementType="V"
                        id="a3"
                        x3="1.86324392"
                        y3="-1.88019954"
                        z3="-0.07122387"/>
                  <atom elementType="V"
                        id="a4"
                        x3="-0.41454205"
                        y3="2.57375664"
                        z3="-0.03170892"/>
                  <atom elementType="V"
                        id="a5"
                        x3="2.32558469"
                        y3="1.17521329"
                        z3="-0.2988135"/>
                  <atom elementType="V"
                        id="a6"
                        x3="-2.59862286"
                        y3="0.41600466"
                        z3="0.32832366"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.87806082"
                        y3="-3.73677527"
                        z3="0.41896278"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.98368882"
                        y3="-2.98651705"
                        z3="-0.05261606"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.68656739"
                        y3="4.12397479"
                        z3="-0.02965145"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.72696963"
                        y3="1.86780109"
                        z3="-0.48222238"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-4.12630885"
                        y3="0.70151977"
                        z3="0.5791768"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-2.53663207"
                        y3="-1.24283295"
                        z3="-0.82884763"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.32361919"
                        y3="-2.71400578"
                        z3="-1.07460035"/>
                  <atom elementType="O"
                        id="a14"
                        x3="1.27397969"
                        y3="2.2646274"
                        z3="1.03656398"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.50548558"
                        y3="-2.37466847"
                        z3="1.32447149"/>
                  <atom elementType="O"
                        id="a16"
                        x3="2.43679569"
                        y3="-0.50031082"
                        z3="-1.4606241"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-1.61851229"
                        y3="1.80635298"
                        z3="1.36329859"/>
                  <atom elementType="O"
                        id="a18"
                        x3="2.59190385"
                        y3="-0.34108861"
                        z3="0.96690552"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-1.99138039"
                        y3="1.78758972"
                        z3="-1.0571693"/>
                  <atom elementType="O"
                        id="a20"
                        x3="1.07047398"
                        y3="2.32851828"
                        z3="-1.38337499"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-2.07849219"
                        y3="-1.09479838"
                        z3="1.54188208"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.77246276"
                        y3="-1.20332585"
                        z3="-2.20895546"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.1502798"
                        y3="-0.42653539"
                        z3="-2.67311261"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.4781784"
                        y3="-2.1612048"
                        z3="-2.6517576"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.299136"
                        y3="-2.81453261"
                        z3="-2.4712569"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.83279292"
                        y3="3.27565881"
                        z3="1.84462736"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.05891818"
                        y3="3.61874223"
                        z3="2.54405569"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.70582118"
                        y3="-3.1104857"
                        z3="-2.7917768"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.50770894"
                        y3="-1.83410313"
                        z3="-2.92061949"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.63555496"
                        y3="2.8308352"
                        z3="2.44821985"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.70794658"
                        y3="-3.26157936"
                        z3="2.39783142"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.57853095"
                        y3="-2.92103166"
                        z3="2.97243393"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.16004311"
                        y3="-3.19474136"
                        z3="3.06621755"/>
                  <atom elementType="C"
                        id="a34"
                        x3="3.41026441"
                        y3="-0.67310258"
                        z3="-2.46093116"/>
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                        id="a35"
                        x3="-1.5816109"
                        y3="1.94487624"
                        z3="2.75891758"/>
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                        id="a36"
                        x3="3.41603672"
                        y3="0.22597709"
                        z3="-3.09174016"/>
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                        id="a37"
                        x3="-1.39256527"
                        y3="3.00197328"
                        z3="2.99105338"/>
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                        id="a38"
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                        y3="-1.50980915"
                        z3="-3.10291006"/>
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                        id="a39"
                        x3="-2.5830871"
                        y3="1.71233308"
                        z3="3.14555746"/>
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                        y3="-0.29188943"
                        z3="2.36729842"/>
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                        id="a41"
                        x3="-2.80993006"
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                        z3="-1.90800982"/>
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                        z3="-2.58494412"/>
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                        z3="2.7870284"/>
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                        id="a44"
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                        z3="-2.53458748"/>
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                        z3="-2.77628533"/>
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                        x3="-3.01549"
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                        z3="3.23658708"/>
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                        z3="2.86495738"/>
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                  <bond atomRefs2="a3 a8" order="S"/>
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                  <bond atomRefs2="a5 a14" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
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                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a49" order="S"/>
                  <bond atomRefs2="a46 a76" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a72 a75" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a76 a79" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a84 a87" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a86" order="S"/>
                  <bond atomRefs2="a88 a90" order="S"/>
                  <bond atomRefs2="a88 a91" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
               </bondArray>
               <formula concise="C20H50ClO15V5">
                  <atomArray count="20 50 1 15 5" elementType="C H Cl O V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">770.3655000000006</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/10C2H5O.Cl.5O.5V/c10*1-2-3;;;;;;;;;;;/h10*2H2,1H3;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:64,22,12;68,25,13;88,26,14;80,31,15;52,34,16;72,35,17;84,40,18;60,41,19;56,45,20;76,46,21;1;7;8;9;10;11;2;3;4;5;6/CRV:10*3.1;;;;;;;;;;;/rA:91Cl0VVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3CHHCCHHHHCHHCCHHHHCCHHHCCHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;;;;;s2;s3;s4;s5;s6;s2s6;s2s3;s4s5;s2s3;s3s5;s4s6;s3s5;s4s6;s4s5;s2s6;s12;s22;s22;s13;s14;s26;s25;s25;s26;s15;s31;s31;s16;s17;s34;s35;s34;s35;s18;s19;s41;s40;s41;s20;s21;s45;s46;s45;s46;s40;s34;s52;s52;s52;s45;s56;s56;s56;s41;s60;s60;s60;s22;s64;s64;s64;s25;s68;s68;s68;s35;s72;s72;s72;s46;s76;s76;s76;s31;s80;s80;s80;s40;s84;s84;s84;s26;s88;s88;s88;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="dispersion">
                  <scalar dataType="xsd:string" dictRef="t:correction">disp3</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="120" startLine="120">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">cl v o c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">1 5 15 20 50</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">63 92 46 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">37 45 31 31 6</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[5s5p2d1f|14s9p3d1f] [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="1670" startLine="1670">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="2335" startLine="2335">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">cl v o c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">1 5 15 20 50</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">63 92 46 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">37 45 31 31 6</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[5s5p2d1f|14s9p3d1f] [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="3885" startLine="3885">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="module" id="rdgrad">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">rdgrad</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node033.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">9 Jul 2018 at 10:31:25</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Local memory allocated for RDGRAD: 9 MiB</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="statpt">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">statpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node033.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">1 Jul 2018 at 20:38:15</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-07-11T13:10:36.669</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.04578515"
                                 y3="-0.02714846"
                                 z3="-0.32145155"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-1.18784812"
                                 y3="-2.3357469"
                                 z3="0.23078803"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="1.86322573"
                                 y3="-1.88021677"
                                 z3="-0.07117617"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.41453778"
                                 y3="2.57373945"
                                 z3="-0.0315527"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="2.32554668"
                                 y3="1.17519538"
                                 z3="-0.29874658"/>
                           <atom elementType="V"
                                 id="a6"
                                 x3="-2.59861203"
                                 y3="0.41598219"
                                 z3="0.3284531"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.87805416"
                                 y3="-3.7367766"
                                 z3="0.41893455"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.98362923"
                                 y3="-2.98657758"
                                 z3="-0.05272495"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.68660951"
                                 y3="4.12394092"
                                 z3="-0.02959399"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.72691422"
                                 y3="1.86774254"
                                 z3="-0.48224695"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-4.12626336"
                                 y3="0.70156668"
                                 z3="0.57948496"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.53666286"
                                 y3="-1.24284977"
                                 z3="-0.82868325"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.32358586"
                                 y3="-2.714006"
                                 z3="-1.07453823"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.27403639"
                                 y3="2.26466784"
                                 z3="1.03669603"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.50553181"
                                 y3="-2.37478202"
                                 z3="1.32452716"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.43677554"
                                 y3="-0.50029633"
                                 z3="-1.46055014"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.61834055"
                                 y3="1.80616865"
                                 z3="1.36343436"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="2.59185829"
                                 y3="-0.34111586"
                                 z3="0.96693631"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.99135975"
                                 y3="1.78760866"
                                 z3="-1.05699176"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.07041103"
                                 y3="2.32852095"
                                 z3="-1.3832467"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.07852869"
                                 y3="-1.09482269"
                                 z3="1.5420204"/>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.77241486"
                                 y3="-1.20329996"
                                 z3="-2.20881326"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.15021052"
                                 y3="-0.42651415"
                                 z3="-2.67293752"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.47811249"
                                 y3="-2.16117602"
                                 z3="-2.65160775"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.29902938"
                                 y3="-2.81445912"
                                 z3="-2.47121064"/>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.83286117"
                                 y3="3.27584725"
                                 z3="1.84452873"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.05901683"
                                 y3="3.61904375"
                                 z3="2.54394034"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.70594697"
                                 y3="-3.11042194"
                                 z3="-2.7916643"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.50754884"
                                 y3="-1.83401279"
                                 z3="-2.92055573"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.63567735"
                                 y3="2.83115097"
                                 z3="2.4481597"/>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.70794778"
                                 y3="-3.26169076"
                                 z3="2.39785454"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.57855335"
                                 y3="-2.92119707"
                                 z3="2.97247209"/>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.16005572"
                                 y3="-3.19486981"
                                 z3="3.06623082"/>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.41026685"
                                 y3="-0.67307636"
                                 z3="-2.46083514"/>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-1.58152897"
                                 y3="1.94482224"
                                 z3="2.75904874"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.41604184"
                                 y3="0.22603264"
                                 z3="-3.09159777"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.3924916"
                                 y3="3.00193514"
                                 z3="2.99111215"/>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.10369088"
                                 y3="-1.50976573"
                                 z3="-3.10282674"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.58303375"
                                 y3="1.71231581"
                                 z3="3.14563986"/>
                           <atom elementType="C"
                                 id="a40"
                                 x3="2.65188853"
                                 y3="-0.29177685"
                                 z3="2.367311"/>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-2.80981563"
                                 y3="2.55084203"
                                 z3="-1.90796651"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.1608131"
                                 y3="3.12281193"
                                 z3="-2.5848443"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.71517556"
                                 y3="-0.67294835"
                                 z3="2.78724196"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.39524018"
                                 y3="1.86466212"
                                 z3="-2.53456951"/>
                           <atom elementType="C"
                                 id="a45"
                                 x3="1.00879711"
                                 y3="2.46313592"
                                 z3="-2.77615021"/>
                           <atom elementType="C"
                                 id="a46"
                                 x3="-2.82926513"
                                 y3="-1.51780056"
                                 z3="2.65393761"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.03314207"
                                 y3="2.59932346"
                                 z3="-3.15015479"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.01594636"
                                 y3="-0.64715942"
                                 z3="3.29609949"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.46114482"
                                 y3="3.38798131"
                                 z3="-3.0050156"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.21697375"
                                 y3="-2.21842231"
                                 z3="3.23654303"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.7410149"
                                 y3="0.7518241"
                                 z3="2.68525542"/>
                           <atom elementType="C"
                                 id="a52"
                                 x3="4.79778229"
                                 y3="-0.92284034"
                                 z3="-1.90859392"/>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.11049571"
                                 y3="-0.07620529"
                                 z3="-1.2950185"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.79965698"
                                 y3="-1.82335186"
                                 z3="-1.29177602"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.51264231"
                                 y3="-1.0507759"
                                 z3="-2.72747071"/>
                           <atom elementType="C"
                                 id="a56"
                                 x3="0.35483525"
                                 y3="1.2883657"
                                 z3="-3.47435998"/>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-0.66712944"
                                 y3="1.16035541"
                                 z3="-3.11698859"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.34107873"
                                 y3="1.45112987"
                                 z3="-4.55632236"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.89977908"
                                 y3="0.3697087"
                                 z3="-3.25546357"/>
                           <atom elementType="C"
                                 id="a60"
                                 x3="-3.7338671"
                                 y3="3.49193223"
                                 z3="-1.16454618"/>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-3.14761556"
                                 y3="4.19107761"
                                 z3="-0.56581454"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-4.34578855"
                                 y3="4.05829008"
                                 z3="-1.87363761"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-4.39050475"
                                 y3="2.92649037"
                                 z3="-0.50099752"/>
                           <atom elementType="C"
                                 id="a64"
                                 x3="-4.24060819"
                                 y3="-0.956066"
                                 z3="-2.48821717"/>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-4.84300815"
                                 y3="-1.77174746"
                                 z3="-2.08247301"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-4.57315283"
                                 y3="-0.03178673"
                                 z3="-2.01068993"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-4.42172632"
                                 y3="-0.88283632"
                                 z3="-3.56464551"/>
                           <atom elementType="C"
                                 id="a68"
                                 x3="1.29753672"
                                 y3="-3.84916354"
                                 z3="-2.94797501"/>
                           <atom elementType="H"
                                 id="a69"
                                 x3="2.30285768"
                                 y3="-3.60525596"
                                 z3="-2.59807299"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="1.03923576"
                                 y3="-4.83220748"
                                 z3="-2.5483526"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="1.30606935"
                                 y3="-3.90145066"
                                 z3="-4.04070539"/>
                           <atom elementType="C"
                                 id="a72"
                                 x3="-0.54553649"
                                 y3="1.068978"
                                 z3="3.43210322"/>
                           <atom elementType="H"
                                 id="a73"
                                 x3="0.4562806"
                                 y3="1.3650706"
                                 z3="3.12962749"/>
                           <atom elementType="H"
                                 id="a74"
                                 x3="-0.63152382"
                                 y3="1.15302694"
                                 z3="4.51990791"/>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-0.68416938"
                                 y3="0.02880106"
                                 z3="3.13769679"/>
                           <atom elementType="C"
                                 id="a76"
                                 x3="-4.14061866"
                                 y3="-2.16863118"
                                 z3="2.26893348"/>
                           <atom elementType="H"
                                 id="a77"
                                 x3="-4.68561629"
                                 y3="-2.47687778"
                                 z3="3.16653528"/>
                           <atom elementType="H"
                                 id="a78"
                                 x3="-4.75479608"
                                 y3="-1.46347949"
                                 z3="1.70608941"/>
                           <atom elementType="H"
                                 id="a79"
                                 x3="-3.95351104"
                                 y3="-3.04642173"
                                 z3="1.64817494"/>
                           <atom elementType="C"
                                 id="a80"
                                 x3="0.91247341"
                                 y3="-4.6929881"
                                 z3="1.94913816"/>
                           <atom elementType="H"
                                 id="a81"
                                 x3="1.0704527"
                                 y3="-5.34133279"
                                 z3="2.8165087"/>
                           <atom elementType="H"
                                 id="a82"
                                 x3="0.03564868"
                                 y3="-5.04112384"
                                 z3="1.40051155"/>
                           <atom elementType="H"
                                 id="a83"
                                 x3="1.78397494"
                                 y3="-4.75688028"
                                 z3="1.29482231"/>
                           <atom elementType="C"
                                 id="a84"
                                 x3="3.83790313"
                                 y3="-1.09053684"
                                 z3="2.86487323"/>
                           <atom elementType="H"
                                 id="a85"
                                 x3="3.77584667"
                                 y3="-2.12223011"
                                 z3="2.51010735"/>
                           <atom elementType="H"
                                 id="a86"
                                 x3="4.76792173"
                                 y3="-0.66339969"
                                 z3="2.48334562"/>
                           <atom elementType="H"
                                 id="a87"
                                 x3="3.87181703"
                                 y3="-1.09333739"
                                 z3="3.95833859"/>
                           <atom elementType="C"
                                 id="a88"
                                 x3="2.37946916"
                                 y3="4.45171103"
                                 z3="1.06274771"/>
                           <atom elementType="H"
                                 id="a89"
                                 x3="1.58378691"
                                 y3="4.921408"
                                 z3="0.48281504"/>
                           <atom elementType="H"
                                 id="a90"
                                 x3="2.79872897"
                                 y3="5.19099569"
                                 z3="1.75234172"/>
                           <atom elementType="H"
                                 id="a91"
                                 x3="3.16395522"
                                 y3="4.11833084"
                                 z3="0.38174555"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a64" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a25 a68" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a88" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a31 a80" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a35 a72" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a40 a84" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a51" order="S"/>
                           <bond atomRefs2="a41 a60" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a45 a56" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a49" order="S"/>
                           <bond atomRefs2="a46 a76" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a46 a50" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a60 a62" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a68 a71" order="S"/>
                           <bond atomRefs2="a68 a70" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a72 a74" order="S"/>
                           <bond atomRefs2="a72 a75" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                           <bond atomRefs2="a76 a77" order="S"/>
                           <bond atomRefs2="a76 a78" order="S"/>
                           <bond atomRefs2="a76 a79" order="S"/>
                           <bond atomRefs2="a80 a81" order="S"/>
                           <bond atomRefs2="a80 a83" order="S"/>
                           <bond atomRefs2="a80 a82" order="S"/>
                           <bond atomRefs2="a84 a87" order="S"/>
                           <bond atomRefs2="a84 a85" order="S"/>
                           <bond atomRefs2="a84 a86" order="S"/>
                           <bond atomRefs2="a88 a90" order="S"/>
                           <bond atomRefs2="a88 a91" order="S"/>
                           <bond atomRefs2="a88 a89" order="S"/>
                        </bondArray>
                        <formula concise="C20H50ClO15V5">
                           <atomArray count="20 50 1 15 5" elementType="C H Cl O V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">770.3655000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/10C2H5O.Cl.5O.5V/c10*1-2-3;;;;;;;;;;;/h10*2H2,1H3;;;;;;;;;;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:64,22,12;68,25,13;88,26,14;80,31,15;52,34,16;72,35,17;84,40,18;60,41,19;56,45,20;76,46,21;1;7;8;9;10;11;2;3;4;5;6/CRV:10*3.1;;;;;;;;;;;/rA:91Cl0VVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3CHHCCHHHHCHHCCHHHHCCHHHCCHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;;;;;s2;s3;s4;s5;s6;s2s6;s2s3;s4s5;s2s3;s3s5;s4s6;s3s5;s4s6;s4s5;s2s6;s12;s22;s22;s13;s14;s26;s25;s25;s26;s15;s31;s31;s16;s17;s34;s35;s34;s35;s18;s19;s41;s40;s41;s20;s21;s45;s46;s45;s46;s40;s34;s52;s52;s52;s45;s56;s56;s56;s41;s60;s60;s60;s22;s64;s64;s64;s25;s68;s68;s68;s35;s72;s72;s72;s46;s76;s76;s76;s31;s80;s80;s80;s40;s84;s84;s84;s26;s88;s88;s88;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.02369973</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.11269153</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.01605664</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.02889463</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.12802351</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.01276017</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="ridft">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">ridft</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node033.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">9 Jul 2018 at 10:31:25</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-07-11T13:10:38.770</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.04580287"
                                 y3="-0.0271674"
                                 z3="-0.32172796"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-1.18787245"
                                 y3="-2.33575772"
                                 z3="0.23067556"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="1.86324392"
                                 y3="-1.88019954"
                                 z3="-0.07122387"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.41454204"
                                 y3="2.57375663"
                                 z3="-0.03170892"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="2.32558469"
                                 y3="1.17521329"
                                 z3="-0.2988135"/>
                           <atom elementType="V"
                                 id="a6"
                                 x3="-2.59862286"
                                 y3="0.41600466"
                                 z3="0.32832366"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.87806083"
                                 y3="-3.73677527"
                                 z3="0.41896278"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.98368882"
                                 y3="-2.98651705"
                                 z3="-0.05261606"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.68656739"
                                 y3="4.12397479"
                                 z3="-0.02965145"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.72696963"
                                 y3="1.86780109"
                                 z3="-0.48222238"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-4.12630885"
                                 y3="0.70151977"
                                 z3="0.5791768"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.53663207"
                                 y3="-1.24283294"
                                 z3="-0.82884763"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.32361919"
                                 y3="-2.71400578"
                                 z3="-1.07460035"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.27397969"
                                 y3="2.2646274"
                                 z3="1.03656398"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.50548558"
                                 y3="-2.37466847"
                                 z3="1.32447149"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.43679569"
                                 y3="-0.50031082"
                                 z3="-1.46062411"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.61851229"
                                 y3="1.80635298"
                                 z3="1.36329859"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="2.59190384"
                                 y3="-0.34108861"
                                 z3="0.96690553"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.99138039"
                                 y3="1.78758972"
                                 z3="-1.05716929"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.07047398"
                                 y3="2.32851828"
                                 z3="-1.38337498"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.07849219"
                                 y3="-1.09479838"
                                 z3="1.54188208"/>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.77246276"
                                 y3="-1.20332585"
                                 z3="-2.20895546"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.1502798"
                                 y3="-0.42653539"
                                 z3="-2.67311261"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.47817841"
                                 y3="-2.16120481"
                                 z3="-2.65175759"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.299136"
                                 y3="-2.81453261"
                                 z3="-2.4712569"/>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.83279292"
                                 y3="3.27565881"
                                 z3="1.84462736"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.05891818"
                                 y3="3.61874223"
                                 z3="2.54405569"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.70582118"
                                 y3="-3.1104857"
                                 z3="-2.7917768"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.50770895"
                                 y3="-1.83410313"
                                 z3="-2.92061949"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.63555496"
                                 y3="2.8308352"
                                 z3="2.44821985"/>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.70794658"
                                 y3="-3.26157936"
                                 z3="2.39783142"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.57853095"
                                 y3="-2.92103166"
                                 z3="2.97243393"/>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.16004311"
                                 y3="-3.19474136"
                                 z3="3.06621755"/>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.41026441"
                                 y3="-0.67310258"
                                 z3="-2.46093116"/>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-1.5816109"
                                 y3="1.94487624"
                                 z3="2.75891758"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.41603672"
                                 y3="0.22597709"
                                 z3="-3.09174016"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.39256527"
                                 y3="3.00197328"
                                 z3="2.99105338"/>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.10373916"
                                 y3="-1.50980915"
                                 z3="-3.10291006"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.58308711"
                                 y3="1.71233308"
                                 z3="3.14555746"/>
                           <atom elementType="C"
                                 id="a40"
                                 x3="2.65165198"
                                 y3="-0.29188943"
                                 z3="2.36729842"/>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-2.80993006"
                                 y3="2.55089105"
                                 z3="-1.90800981"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.16101848"
                                 y3="3.12289567"
                                 z3="-2.58494412"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.71488539"
                                 y3="-0.67313989"
                                 z3="2.7870284"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.39545573"
                                 y3="1.86478403"
                                 z3="-2.53458748"/>
                           <atom elementType="C"
                                 id="a45"
                                 x3="1.00884868"
                                 y3="2.4631503"
                                 z3="-2.77628534"/>
                           <atom elementType="C"
                                 id="a46"
                                 x3="-2.82893105"
                                 y3="-1.51766156"
                                 z3="2.65404363"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.03319472"
                                 y3="2.59927882"
                                 z3="-3.15030929"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.01549"
                                 y3="-0.64695789"
                                 z3="3.29614246"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.46125925"
                                 y3="3.38803423"
                                 z3="-3.00513238"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.21647175"
                                 y3="-2.21818167"
                                 z3="3.23658708"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.7407087"
                                 y3="0.7516616"
                                 z3="2.68539914"/>
                           <atom elementType="C"
                                 id="a52"
                                 x3="4.79779708"
                                 y3="-0.92278732"
                                 z3="-1.90865153"/>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.11057035"
                                 y3="-0.07595474"
                                 z3="-1.29537736"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.79960078"
                                 y3="-1.82307238"
                                 z3="-1.29149584"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.51265642"
                                 y3="-1.05107219"
                                 z3="-2.72747847"/>
                           <atom elementType="C"
                                 id="a56"
                                 x3="0.35478756"
                                 y3="1.28843172"
                                 z3="-3.47449854"/>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-0.66718416"
                                 y3="1.1604947"
                                 z3="-3.11712609"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.34103302"
                                 y3="1.4512174"
                                 z3="-4.55645824"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.89966149"
                                 y3="0.36973226"
                                 z3="-3.25562816"/>
                           <atom elementType="C"
                                 id="a60"
                                 x3="-3.73386699"
                                 y3="3.49198261"
                                 z3="-1.16440655"/>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-3.14748853"
                                 y3="4.19117027"
                                 z3="-0.5658518"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-4.34602202"
                                 y3="4.05829718"
                                 z3="-1.87333366"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-4.3902843"
                                 y3="2.9265205"
                                 z3="-0.50065629"/>
                           <atom elementType="C"
                                 id="a64"
                                 x3="-4.24066843"
                                 y3="-0.95604679"
                                 z3="-2.48831045"/>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-4.84304925"
                                 y3="-1.77172903"
                                 z3="-2.08253099"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-4.57316999"
                                 y3="-0.03177103"
                                 z3="-2.01074781"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-4.42187366"
                                 y3="-0.88279694"
                                 z3="-3.56471926"/>
                           <atom elementType="C"
                                 id="a68"
                                 x3="1.2977066"
                                 y3="-3.84923252"
                                 z3="-2.94792606"/>
                           <atom elementType="H"
                                 id="a69"
                                 x3="2.30298109"
                                 y3="-3.60533761"
                                 z3="-2.59788387"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="1.0393418"
                                 y3="-4.83228152"
                                 z3="-2.54834841"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="1.30639235"
                                 y3="-3.90151617"
                                 z3="-4.04065289"/>
                           <atom elementType="C"
                                 id="a72"
                                 x3="-0.5455718"
                                 y3="1.06897608"
                                 z3="3.43181112"/>
                           <atom elementType="H"
                                 id="a73"
                                 x3="0.4562283"
                                 y3="1.36523598"
                                 z3="3.12944605"/>
                           <atom elementType="H"
                                 id="a74"
                                 x3="-0.63161702"
                                 y3="1.15278162"
                                 z3="4.51962512"/>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-0.68406974"
                                 y3="0.02884645"
                                 z3="3.13718358"/>
                           <atom elementType="C"
                                 id="a76"
                                 x3="-4.14035604"
                                 y3="-2.16859116"
                                 z3="2.26943593"/>
                           <atom elementType="H"
                                 id="a77"
                                 x3="-4.68514326"
                                 y3="-2.47671735"
                                 z3="3.16720384"/>
                           <atom elementType="H"
                                 id="a78"
                                 x3="-4.75468109"
                                 y3="-1.46354596"
                                 z3="1.70662073"/>
                           <atom elementType="H"
                                 id="a79"
                                 x3="-3.95336573"
                                 y3="-3.0464694"
                                 z3="1.64876575"/>
                           <atom elementType="C"
                                 id="a80"
                                 x3="0.91249604"
                                 y3="-4.69293493"
                                 z3="1.94926365"/>
                           <atom elementType="H"
                                 id="a81"
                                 x3="1.07046391"
                                 y3="-5.34122139"
                                 z3="2.8166707"/>
                           <atom elementType="H"
                                 id="a82"
                                 x3="0.03568749"
                                 y3="-5.04111805"
                                 z3="1.40064757"/>
                           <atom elementType="H"
                                 id="a83"
                                 x3="1.78400572"
                                 y3="-4.7568742"
                                 z3="1.29496754"/>
                           <atom elementType="C"
                                 id="a84"
                                 x3="3.83757984"
                                 y3="-1.090732"
                                 z3="2.86495738"/>
                           <atom elementType="H"
                                 id="a85"
                                 x3="3.77558035"
                                 y3="-2.1223715"
                                 z3="2.5100345"/>
                           <atom elementType="H"
                                 id="a86"
                                 x3="4.76768116"
                                 y3="-0.6635522"
                                 z3="2.48366344"/>
                           <atom elementType="H"
                                 id="a87"
                                 x3="3.87130109"
                                 y3="-1.09369759"
                                 z3="3.95842577"/>
                           <atom elementType="C"
                                 id="a88"
                                 x3="2.37946809"
                                 y3="4.45166373"
                                 z3="1.06309804"/>
                           <atom elementType="H"
                                 id="a89"
                                 x3="1.58382377"
                                 y3="4.92151653"
                                 z3="0.48323922"/>
                           <atom elementType="H"
                                 id="a90"
                                 x3="2.79874198"
                                 y3="5.19079256"
                                 z3="1.75285442"/>
                           <atom elementType="H"
                                 id="a91"
                                 x3="3.16396035"
                                 y3="4.1183953"
                                 z3="0.3820439"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a64" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a25 a68" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a88" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a31 a80" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a35 a72" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a40 a84" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a51" order="S"/>
                           <bond atomRefs2="a41 a60" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a45 a56" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a49" order="S"/>
                           <bond atomRefs2="a46 a76" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a46 a50" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a60 a62" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a68 a71" order="S"/>
                           <bond atomRefs2="a68 a70" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a72 a74" order="S"/>
                           <bond atomRefs2="a72 a75" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                           <bond atomRefs2="a76 a77" order="S"/>
                           <bond atomRefs2="a76 a78" order="S"/>
                           <bond atomRefs2="a76 a79" order="S"/>
                           <bond atomRefs2="a80 a81" order="S"/>
                           <bond atomRefs2="a80 a83" order="S"/>
                           <bond atomRefs2="a80 a82" order="S"/>
                           <bond atomRefs2="a84 a87" order="S"/>
                           <bond atomRefs2="a84 a85" order="S"/>
                           <bond atomRefs2="a84 a86" order="S"/>
                           <bond atomRefs2="a88 a90" order="S"/>
                           <bond atomRefs2="a88 a91" order="S"/>
                           <bond atomRefs2="a88 a89" order="S"/>
                        </bondArray>
                        <formula concise="C20H50ClO15V5">
                           <atomArray count="20 50 1 15 5" elementType="C H Cl O V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">770.3655000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/10C2H5O.Cl.5O.5V/c10*1-2-3;;;;;;;;;;;/h10*2H2,1H3;;;;;;;;;;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:64,22,12;68,25,13;88,26,14;80,31,15;52,34,16;72,35,17;84,40,18;60,41,19;56,45,20;76,46,21;1;7;8;9;10;11;2;3;4;5;6/CRV:10*3.1;;;;;;;;;;;/rA:91Cl0VVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3CHHCCHHHHCHHCCHHHHCCHHHCCHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;;;;;s2;s3;s4;s5;s6;s2s6;s2s3;s4s5;s2s3;s3s5;s4s6;s3s5;s4s6;s4s5;s2s6;s12;s22;s22;s13;s14;s26;s25;s25;s26;s15;s31;s31;s16;s17;s34;s35;s34;s35;s18;s19;s41;s40;s41;s20;s21;s45;s46;s45;s46;s40;s34;s52;s52;s52;s45;s56;s56;s56;s41;s60;s60;s60;s22;s64;s64;s64;s25;s68;s68;s68;s35;s72;s72;s72;s46;s76;s76;s76;s31;s80;s80;s80;s40;s84;s84;s84;s26;s88;s88;s88;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.02370012</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.11267425</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.01593699</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.02889493</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.12800813</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.01265448</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="rdgrad">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">rdgrad</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node033.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">9 Jul 2018 at 10:31:25</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-07-11T13:08:14.919</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="statpt">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">statpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node033.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">1 Jul 2018 at 20:38:15</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-07-11T13:10:36.669</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.04578515"
                                 y3="-0.02714846"
                                 z3="-0.32145155"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-1.18784812"
                                 y3="-2.3357469"
                                 z3="0.23078803"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="1.86322573"
                                 y3="-1.88021677"
                                 z3="-0.07117617"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.41453778"
                                 y3="2.57373945"
                                 z3="-0.0315527"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="2.32554668"
                                 y3="1.17519538"
                                 z3="-0.29874658"/>
                           <atom elementType="V"
                                 id="a6"
                                 x3="-2.59861203"
                                 y3="0.41598219"
                                 z3="0.3284531"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.87805416"
                                 y3="-3.7367766"
                                 z3="0.41893455"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.98362923"
                                 y3="-2.98657758"
                                 z3="-0.05272495"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.68660951"
                                 y3="4.12394092"
                                 z3="-0.02959399"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.72691422"
                                 y3="1.86774254"
                                 z3="-0.48224695"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-4.12626336"
                                 y3="0.70156668"
                                 z3="0.57948496"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.53666286"
                                 y3="-1.24284977"
                                 z3="-0.82868325"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.32358586"
                                 y3="-2.714006"
                                 z3="-1.07453823"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.27403639"
                                 y3="2.26466784"
                                 z3="1.03669603"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.50553181"
                                 y3="-2.37478202"
                                 z3="1.32452716"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.43677554"
                                 y3="-0.50029633"
                                 z3="-1.46055014"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.61834055"
                                 y3="1.80616865"
                                 z3="1.36343436"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="2.59185829"
                                 y3="-0.34111586"
                                 z3="0.96693631"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.99135975"
                                 y3="1.78760866"
                                 z3="-1.05699176"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.07041103"
                                 y3="2.32852095"
                                 z3="-1.3832467"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.07852869"
                                 y3="-1.09482269"
                                 z3="1.5420204"/>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.77241486"
                                 y3="-1.20329996"
                                 z3="-2.20881326"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.15021052"
                                 y3="-0.42651415"
                                 z3="-2.67293752"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.47811249"
                                 y3="-2.16117602"
                                 z3="-2.65160775"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.29902938"
                                 y3="-2.81445912"
                                 z3="-2.47121064"/>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.83286117"
                                 y3="3.27584725"
                                 z3="1.84452873"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.05901683"
                                 y3="3.61904375"
                                 z3="2.54394034"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.70594697"
                                 y3="-3.11042194"
                                 z3="-2.7916643"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.50754884"
                                 y3="-1.83401279"
                                 z3="-2.92055573"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.63567735"
                                 y3="2.83115097"
                                 z3="2.4481597"/>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.70794778"
                                 y3="-3.26169076"
                                 z3="2.39785454"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.57855335"
                                 y3="-2.92119707"
                                 z3="2.97247209"/>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.16005572"
                                 y3="-3.19486981"
                                 z3="3.06623082"/>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.41026685"
                                 y3="-0.67307636"
                                 z3="-2.46083514"/>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-1.58152897"
                                 y3="1.94482224"
                                 z3="2.75904874"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.41604184"
                                 y3="0.22603264"
                                 z3="-3.09159777"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.3924916"
                                 y3="3.00193514"
                                 z3="2.99111215"/>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.10369088"
                                 y3="-1.50976573"
                                 z3="-3.10282674"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.58303375"
                                 y3="1.71231581"
                                 z3="3.14563986"/>
                           <atom elementType="C"
                                 id="a40"
                                 x3="2.65188853"
                                 y3="-0.29177685"
                                 z3="2.367311"/>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-2.80981563"
                                 y3="2.55084203"
                                 z3="-1.90796651"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.1608131"
                                 y3="3.12281193"
                                 z3="-2.5848443"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.71517556"
                                 y3="-0.67294835"
                                 z3="2.78724196"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.39524018"
                                 y3="1.86466212"
                                 z3="-2.53456951"/>
                           <atom elementType="C"
                                 id="a45"
                                 x3="1.00879711"
                                 y3="2.46313592"
                                 z3="-2.77615021"/>
                           <atom elementType="C"
                                 id="a46"
                                 x3="-2.82926513"
                                 y3="-1.51780056"
                                 z3="2.65393761"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.03314207"
                                 y3="2.59932346"
                                 z3="-3.15015479"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.01594636"
                                 y3="-0.64715942"
                                 z3="3.29609949"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.46114482"
                                 y3="3.38798131"
                                 z3="-3.0050156"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.21697375"
                                 y3="-2.21842231"
                                 z3="3.23654303"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.7410149"
                                 y3="0.7518241"
                                 z3="2.68525542"/>
                           <atom elementType="C"
                                 id="a52"
                                 x3="4.79778229"
                                 y3="-0.92284034"
                                 z3="-1.90859392"/>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.11049571"
                                 y3="-0.07620529"
                                 z3="-1.2950185"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.79965698"
                                 y3="-1.82335186"
                                 z3="-1.29177602"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.51264231"
                                 y3="-1.0507759"
                                 z3="-2.72747071"/>
                           <atom elementType="C"
                                 id="a56"
                                 x3="0.35483525"
                                 y3="1.2883657"
                                 z3="-3.47435998"/>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-0.66712944"
                                 y3="1.16035541"
                                 z3="-3.11698859"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.34107873"
                                 y3="1.45112987"
                                 z3="-4.55632236"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.89977908"
                                 y3="0.3697087"
                                 z3="-3.25546357"/>
                           <atom elementType="C"
                                 id="a60"
                                 x3="-3.7338671"
                                 y3="3.49193223"
                                 z3="-1.16454618"/>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-3.14761556"
                                 y3="4.19107761"
                                 z3="-0.56581454"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-4.34578855"
                                 y3="4.05829008"
                                 z3="-1.87363761"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-4.39050475"
                                 y3="2.92649037"
                                 z3="-0.50099752"/>
                           <atom elementType="C"
                                 id="a64"
                                 x3="-4.24060819"
                                 y3="-0.956066"
                                 z3="-2.48821717"/>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-4.84300815"
                                 y3="-1.77174746"
                                 z3="-2.08247301"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-4.57315283"
                                 y3="-0.03178673"
                                 z3="-2.01068993"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-4.42172632"
                                 y3="-0.88283632"
                                 z3="-3.56464551"/>
                           <atom elementType="C"
                                 id="a68"
                                 x3="1.29753672"
                                 y3="-3.84916354"
                                 z3="-2.94797501"/>
                           <atom elementType="H"
                                 id="a69"
                                 x3="2.30285768"
                                 y3="-3.60525596"
                                 z3="-2.59807299"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="1.03923576"
                                 y3="-4.83220748"
                                 z3="-2.5483526"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="1.30606935"
                                 y3="-3.90145066"
                                 z3="-4.04070539"/>
                           <atom elementType="C"
                                 id="a72"
                                 x3="-0.54553649"
                                 y3="1.068978"
                                 z3="3.43210322"/>
                           <atom elementType="H"
                                 id="a73"
                                 x3="0.4562806"
                                 y3="1.3650706"
                                 z3="3.12962749"/>
                           <atom elementType="H"
                                 id="a74"
                                 x3="-0.63152382"
                                 y3="1.15302694"
                                 z3="4.51990791"/>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-0.68416938"
                                 y3="0.02880106"
                                 z3="3.13769679"/>
                           <atom elementType="C"
                                 id="a76"
                                 x3="-4.14061866"
                                 y3="-2.16863118"
                                 z3="2.26893348"/>
                           <atom elementType="H"
                                 id="a77"
                                 x3="-4.68561629"
                                 y3="-2.47687778"
                                 z3="3.16653528"/>
                           <atom elementType="H"
                                 id="a78"
                                 x3="-4.75479608"
                                 y3="-1.46347949"
                                 z3="1.70608941"/>
                           <atom elementType="H"
                                 id="a79"
                                 x3="-3.95351104"
                                 y3="-3.04642173"
                                 z3="1.64817494"/>
                           <atom elementType="C"
                                 id="a80"
                                 x3="0.91247341"
                                 y3="-4.6929881"
                                 z3="1.94913816"/>
                           <atom elementType="H"
                                 id="a81"
                                 x3="1.0704527"
                                 y3="-5.34133279"
                                 z3="2.8165087"/>
                           <atom elementType="H"
                                 id="a82"
                                 x3="0.03564868"
                                 y3="-5.04112384"
                                 z3="1.40051155"/>
                           <atom elementType="H"
                                 id="a83"
                                 x3="1.78397494"
                                 y3="-4.75688028"
                                 z3="1.29482231"/>
                           <atom elementType="C"
                                 id="a84"
                                 x3="3.83790313"
                                 y3="-1.09053684"
                                 z3="2.86487323"/>
                           <atom elementType="H"
                                 id="a85"
                                 x3="3.77584667"
                                 y3="-2.12223011"
                                 z3="2.51010735"/>
                           <atom elementType="H"
                                 id="a86"
                                 x3="4.76792173"
                                 y3="-0.66339969"
                                 z3="2.48334562"/>
                           <atom elementType="H"
                                 id="a87"
                                 x3="3.87181703"
                                 y3="-1.09333739"
                                 z3="3.95833859"/>
                           <atom elementType="C"
                                 id="a88"
                                 x3="2.37946916"
                                 y3="4.45171103"
                                 z3="1.06274771"/>
                           <atom elementType="H"
                                 id="a89"
                                 x3="1.58378691"
                                 y3="4.921408"
                                 z3="0.48281504"/>
                           <atom elementType="H"
                                 id="a90"
                                 x3="2.79872897"
                                 y3="5.19099569"
                                 z3="1.75234172"/>
                           <atom elementType="H"
                                 id="a91"
                                 x3="3.16395522"
                                 y3="4.11833084"
                                 z3="0.38174555"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a64" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a25 a68" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a88" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a31 a80" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a35 a72" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a40 a84" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a51" order="S"/>
                           <bond atomRefs2="a41 a60" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a45 a56" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a49" order="S"/>
                           <bond atomRefs2="a46 a76" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a46 a50" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a60 a62" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a68 a71" order="S"/>
                           <bond atomRefs2="a68 a70" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a72 a74" order="S"/>
                           <bond atomRefs2="a72 a75" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                           <bond atomRefs2="a76 a77" order="S"/>
                           <bond atomRefs2="a76 a78" order="S"/>
                           <bond atomRefs2="a76 a79" order="S"/>
                           <bond atomRefs2="a80 a81" order="S"/>
                           <bond atomRefs2="a80 a83" order="S"/>
                           <bond atomRefs2="a80 a82" order="S"/>
                           <bond atomRefs2="a84 a87" order="S"/>
                           <bond atomRefs2="a84 a85" order="S"/>
                           <bond atomRefs2="a84 a86" order="S"/>
                           <bond atomRefs2="a88 a90" order="S"/>
                           <bond atomRefs2="a88 a91" order="S"/>
                           <bond atomRefs2="a88 a89" order="S"/>
                        </bondArray>
                        <formula concise="C20H50ClO15V5">
                           <atomArray count="20 50 1 15 5" elementType="C H Cl O V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">770.3655000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/10C2H5O.Cl.5O.5V/c10*1-2-3;;;;;;;;;;;/h10*2H2,1H3;;;;;;;;;;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:64,22,12;68,25,13;88,26,14;80,31,15;52,34,16;72,35,17;84,40,18;60,41,19;56,45,20;76,46,21;1;7;8;9;10;11;2;3;4;5;6/CRV:10*3.1;;;;;;;;;;;/rA:91Cl0VVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3CHHCCHHHHCHHCCHHHHCCHHHCCHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;;;;;s2;s3;s4;s5;s6;s2s6;s2s3;s4s5;s2s3;s3s5;s4s6;s3s5;s4s6;s4s5;s2s6;s12;s22;s22;s13;s14;s26;s25;s25;s26;s15;s31;s31;s16;s17;s34;s35;s34;s35;s18;s19;s41;s40;s41;s20;s21;s45;s46;s45;s46;s40;s34;s52;s52;s52;s45;s56;s56;s56;s41;s60;s60;s60;s22;s64;s64;s64;s25;s68;s68;s68;s35;s72;s72;s72;s46;s76;s76;s76;s31;s80;s80;s80;s40;s84;s84;s84;s26;s88;s88;s88;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.02369973</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.11269153</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.01605664</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.02889463</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.12802351</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.01276017</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="ridft">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">ridft</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-07-11T13:10:38.770</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.02370012</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.11267425</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.01593699</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.02889493</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.12800813</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.01265448</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2023-07-11T13:15:26.082</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="24843">0.0055751675 0.0220576223 -0.0902327620 0.0169397242 -0.0191071522 0.0266854544 0.0154988256 0.0081134176 0.0080362833 -0.0126356938 -0.0125227517 0.0146687481 0.0045536244 0.0045052361 -0.0136314027 -0.0140108970 0.0017559882 -0.0015085321 -0.0116304841 -0.0097552469 -0.0136489306 0.0189566932 0.0128744429 -0.0196166714 0.0151463745 -0.0009068402 -0.0207951053 -0.0001742560 -0.0134406004 -0.0038808383 -0.0213563253 0.0142958369 0.0066376710 -0.0225564682 0.0025161764 -0.0029957429 -0.0172951111 0.0043076667 0.0251659318 -0.0078697653 -0.0346470000 -0.0009878103 0.0059487644 0.0416350405 0.0292784211 -0.0384953600 -0.0809939500 0.0418057335 0.0071453263 -0.0031145365 -0.0072394917 0.0116035169 -0.0078326515 0.0455049988 0.0407521608 -0.0048360737 0.0221964606 -0.0015006690 0.0725194177 -0.0206035847 0.0017869941 0.0037570827 0.0122002703 0.0097636882 0.0026388915 -0.0131217178 0.0140247024 -0.0062320393 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                        id="a36"
                        x3="3.41603672"
                        y3="0.22597709"
                        z3="-3.09174016"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.39256527"
                        y3="3.00197328"
                        z3="2.99105338"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.10373916"
                        y3="-1.50980915"
                        z3="-3.10291006"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.58308711"
                        y3="1.71233308"
                        z3="3.14555746"/>
                  <atom elementType="C"
                        id="a40"
                        x3="2.65165198"
                        y3="-0.29188943"
                        z3="2.36729842"/>
                  <atom elementType="C"
                        id="a41"
                        x3="-2.80993006"
                        y3="2.55089105"
                        z3="-1.90800981"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.16101848"
                        y3="3.12289567"
                        z3="-2.58494412"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.71488539"
                        y3="-0.67313989"
                        z3="2.7870284"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.39545573"
                        y3="1.86478403"
                        z3="-2.53458748"/>
                  <atom elementType="C"
                        id="a45"
                        x3="1.00884868"
                        y3="2.4631503"
                        z3="-2.77628534"/>
                  <atom elementType="C"
                        id="a46"
                        x3="-2.82893105"
                        y3="-1.51766156"
                        z3="2.65404363"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.03319472"
                        y3="2.59927882"
                        z3="-3.15030929"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.01549"
                        y3="-0.64695789"
                        z3="3.29614246"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.46125925"
                        y3="3.38803423"
                        z3="-3.00513238"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.21647175"
                        y3="-2.21818167"
                        z3="3.23658708"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.7407087"
                        y3="0.7516616"
                        z3="2.68539914"/>
                  <atom elementType="C"
                        id="a52"
                        x3="4.79779708"
                        y3="-0.92278732"
                        z3="-1.90865153"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.11057035"
                        y3="-0.07595474"
                        z3="-1.29537736"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.79960078"
                        y3="-1.82307238"
                        z3="-1.29149584"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.51265642"
                        y3="-1.05107219"
                        z3="-2.72747847"/>
                  <atom elementType="C"
                        id="a56"
                        x3="0.35478756"
                        y3="1.28843172"
                        z3="-3.47449854"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-0.66718416"
                        y3="1.1604947"
                        z3="-3.11712609"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.34103302"
                        y3="1.4512174"
                        z3="-4.55645824"/>
                  <atom elementType="H"
                        id="a59"
                        x3="0.89966149"
                        y3="0.36973226"
                        z3="-3.25562816"/>
                  <atom elementType="C"
                        id="a60"
                        x3="-3.73386699"
                        y3="3.49198261"
                        z3="-1.16440655"/>
                  <atom elementType="H"
                        id="a61"
                        x3="-3.14748853"
                        y3="4.19117027"
                        z3="-0.5658518"/>
                  <atom elementType="H"
                        id="a62"
                        x3="-4.34602202"
                        y3="4.05829718"
                        z3="-1.87333366"/>
                  <atom elementType="H"
                        id="a63"
                        x3="-4.3902843"
                        y3="2.9265205"
                        z3="-0.50065629"/>
                  <atom elementType="C"
                        id="a64"
                        x3="-4.24066843"
                        y3="-0.95604679"
                        z3="-2.48831045"/>
                  <atom elementType="H"
                        id="a65"
                        x3="-4.84304925"
                        y3="-1.77172903"
                        z3="-2.08253099"/>
                  <atom elementType="H"
                        id="a66"
                        x3="-4.57316999"
                        y3="-0.03177103"
                        z3="-2.01074781"/>
                  <atom elementType="H"
                        id="a67"
                        x3="-4.42187366"
                        y3="-0.88279694"
                        z3="-3.56471926"/>
                  <atom elementType="C"
                        id="a68"
                        x3="1.2977066"
                        y3="-3.84923252"
                        z3="-2.94792606"/>
                  <atom elementType="H"
                        id="a69"
                        x3="2.30298109"
                        y3="-3.60533761"
                        z3="-2.59788387"/>
                  <atom elementType="H"
                        id="a70"
                        x3="1.0393418"
                        y3="-4.83228152"
                        z3="-2.54834841"/>
                  <atom elementType="H"
                        id="a71"
                        x3="1.30639235"
                        y3="-3.90151617"
                        z3="-4.04065289"/>
                  <atom elementType="C"
                        id="a72"
                        x3="-0.5455718"
                        y3="1.06897608"
                        z3="3.43181112"/>
                  <atom elementType="H"
                        id="a73"
                        x3="0.4562283"
                        y3="1.36523598"
                        z3="3.12944605"/>
                  <atom elementType="H"
                        id="a74"
                        x3="-0.63161702"
                        y3="1.15278162"
                        z3="4.51962512"/>
                  <atom elementType="H"
                        id="a75"
                        x3="-0.68406974"
                        y3="0.02884645"
                        z3="3.13718358"/>
                  <atom elementType="C"
                        id="a76"
                        x3="-4.14035604"
                        y3="-2.16859116"
                        z3="2.26943593"/>
                  <atom elementType="H"
                        id="a77"
                        x3="-4.68514326"
                        y3="-2.47671735"
                        z3="3.16720384"/>
                  <atom elementType="H"
                        id="a78"
                        x3="-4.75468109"
                        y3="-1.46354596"
                        z3="1.70662073"/>
                  <atom elementType="H"
                        id="a79"
                        x3="-3.95336573"
                        y3="-3.0464694"
                        z3="1.64876575"/>
                  <atom elementType="C"
                        id="a80"
                        x3="0.91249604"
                        y3="-4.69293493"
                        z3="1.94926365"/>
                  <atom elementType="H"
                        id="a81"
                        x3="1.07046391"
                        y3="-5.34122139"
                        z3="2.8166707"/>
                  <atom elementType="H"
                        id="a82"
                        x3="0.03568749"
                        y3="-5.04111805"
                        z3="1.40064757"/>
                  <atom elementType="H"
                        id="a83"
                        x3="1.78400572"
                        y3="-4.7568742"
                        z3="1.29496754"/>
                  <atom elementType="C"
                        id="a84"
                        x3="3.83757984"
                        y3="-1.090732"
                        z3="2.86495738"/>
                  <atom elementType="H"
                        id="a85"
                        x3="3.77558035"
                        y3="-2.1223715"
                        z3="2.5100345"/>
                  <atom elementType="H"
                        id="a86"
                        x3="4.76768116"
                        y3="-0.6635522"
                        z3="2.48366344"/>
                  <atom elementType="H"
                        id="a87"
                        x3="3.87130109"
                        y3="-1.09369759"
                        z3="3.95842577"/>
                  <atom elementType="C"
                        id="a88"
                        x3="2.37946809"
                        y3="4.45166373"
                        z3="1.06309804"/>
                  <atom elementType="H"
                        id="a89"
                        x3="1.58382377"
                        y3="4.92151653"
                        z3="0.48323922"/>
                  <atom elementType="H"
                        id="a90"
                        x3="2.79874198"
                        y3="5.19079256"
                        z3="1.75285442"/>
                  <atom elementType="H"
                        id="a91"
                        x3="3.16396035"
                        y3="4.1183953"
                        z3="0.3820439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a64" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a31 a80" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a72" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a40 a84" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a60" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a49" order="S"/>
                  <bond atomRefs2="a46 a76" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a72 a75" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a76 a79" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a84 a87" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a86" order="S"/>
                  <bond atomRefs2="a88 a90" order="S"/>
                  <bond atomRefs2="a88 a91" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
               </bondArray>
               <formula concise="C20H50ClO15V5">
                  <atomArray count="20 50 1 15 5" elementType="C H Cl O V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">770.3655000000006</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/10C2H5O.Cl.5O.5V/c10*1-2-3;;;;;;;;;;;/h10*2H2,1H3;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:64,22,12;68,25,13;88,26,14;80,31,15;52,34,16;72,35,17;84,40,18;60,41,19;56,45,20;76,46,21;1;7;8;9;10;11;2;3;4;5;6/CRV:10*3.1;;;;;;;;;;;/rA:91Cl0VVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3CHHCCHHHHCHHCCHHHHCCHHHCCHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;;;;;s2;s3;s4;s5;s6;s2s6;s2s3;s4s5;s2s3;s3s5;s4s6;s3s5;s4s6;s4s5;s2s6;s12;s22;s22;s13;s14;s26;s25;s25;s26;s15;s31;s31;s16;s17;s34;s35;s34;s35;s18;s19;s41;s40;s41;s20;s21;s45;s46;s45;s46;s40;s34;s52;s52;s52;s45;s56;s56;s56;s41;s60;s60;s60;s22;s64;s64;s64;s25;s68;s68;s68;s35;s72;s72;s72;s46;s76;s76;s76;s31;s80;s80;s80;s40;s84;s84;s84;s26;s88;s88;s88;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1647</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">214</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1647</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">214</scalar>
               </module>
               <module cmlx:templateRef="convergence.info" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energyChange">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000006</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0000010</scalar>
                  </list>
                  <list cmlx:templateRef="rmsDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000745</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
                  </list>
                  <list cmlx:templateRef="rmsGradient">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000118</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
                  </list>
                  <list cmlx:templateRef="maxDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0005633</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0010000</scalar>
                  </list>
                  <list cmlx:templateRef="maxGradient">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000557</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0001000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1647</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">214</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1647</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">214</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">11014.662052544</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.126600524</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="unrestricted.orbitals.alpha">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">210a|211a|212a|213a|214a|215a|216a|217a|218a|219a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.15046 -0.14969 -0.13486 -0.13246 -0.13141 0.05760 0.05847 0.06073 0.06099 0.06340</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-4.0943 -4.0733 -3.6698 -3.6044 -3.5759 1.5674 1.5912 1.6525 1.6596 1.7251</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">alpha</scalar>
                  </module>
                  <module cmlx:templateRef="unrestricted.orbitals.beta">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">205a|206a|207a|208a|209a|210a|211a|212a|213a|214a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.18229 -0.18039 -0.17412 -0.17129 -0.16850 0.06434 0.07565 0.07775 0.07904 0.07965</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-4.9605 -4.9088 -4.7380 -4.6611 -4.5851 1.7508 2.0584 2.1157 2.1507 2.1673</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">beta</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">8.81871003</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">422.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-423.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">5.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">12.193661 -12.208882 -0.015221 -54.019432 54.080098 0.060666 5.340191 -5.375754 -0.035564</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">0.1829</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-257.200988</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">45.777412</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">8278.663139 -8551.391451 -272.728311 7763.102731 -8034.723169 -271.620438 4377.089860 -4604.344075 -227.254215 -280.795884 282.036733 1.240849 -234.162708 238.678960 4.516252 -242.469472 244.386192 1.916720</array>
               </module>
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1647</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">214</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1647</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">214</scalar>
               </module>
               <module cmlx:templateRef="convergence.info" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energyChange">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000006</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0000010</scalar>
                  </list>
                  <list cmlx:templateRef="rmsDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000745</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
                  </list>
                  <list cmlx:templateRef="rmsGradient">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000118</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
                  </list>
                  <list cmlx:templateRef="maxDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0005633</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0010000</scalar>
                  </list>
                  <list cmlx:templateRef="maxGradient">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000557</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0001000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1647</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">214</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1647</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">214</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">11014.662052544</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.126600524</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="unrestricted.orbitals.alpha">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">210a|211a|212a|213a|214a|215a|216a|217a|218a|219a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.15046 -0.14969 -0.13486 -0.13246 -0.13141 0.05760 0.05847 0.06073 0.06099 0.06340</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-4.0943 -4.0733 -3.6698 -3.6044 -3.5759 1.5674 1.5912 1.6525 1.6596 1.7251</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">alpha</scalar>
                  </module>
                  <module cmlx:templateRef="unrestricted.orbitals.beta">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">205a|206a|207a|208a|209a|210a|211a|212a|213a|214a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.18229 -0.18039 -0.17412 -0.17129 -0.16850 0.06434 0.07565 0.07775 0.07904 0.07965</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-4.9605 -4.9088 -4.7380 -4.6611 -4.5851 1.7508 2.0584 2.1157 2.1507 2.1673</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">beta</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">8.81871003</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">422.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-423.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">5.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">12.193661 -12.208882 -0.015221 -54.019432 54.080098 0.060666 5.340191 -5.375754 -0.035564</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">0.1829</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-257.200988</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">45.777412</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">8278.663139 -8551.391451 -272.728311 7763.102731 -8034.723169 -271.620438 4377.089860 -4604.344075 -227.254215 -280.795884 282.036733 1.240849 -234.162708 238.678960 4.516252 -242.469472 244.386192 1.916720</array>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">alpha</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-214</array>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">beta</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-209</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
