<?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">node043.lawrence</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Local memory allocated for RDGRAD: 8 MiB</scalar>
               </parameter>
               <parameter dictRef="cc:date">
                  <scalar dataType="xsd:date">2024-02-08T00:20:33.637</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">v</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1,4,37,39,41</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">2,5-12,38,40,42-48,73</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">ti</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">3</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">ti</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">13,17,21,25,29,33,49,53,57,61,65,69,74</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">14-16,18-20,22-24,26-28,30-32,34-36,50-52,54-56,58-60,62-64,66-68,70-72,</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">v o ti 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">6s4p4d1f 5s3p2d1f 6s4p4d1f 5s3p2d1f 3s1p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="V"
                        id="a1"
                        x3="-0.75138456"
                        y3="-0.24288489"
                        z3="-2.22170213"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.24479684"
                        y3="-0.27812109"
                        z3="-3.70542371"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="-0.33650681"
                        y3="2.07381629"
                        z3="-0.01910786"/>
                  <atom elementType="V"
                        id="a4"
                        x3="2.23757167"
                        y3="0.26903357"
                        z3="-0.8496167"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.66380847"
                        y3="0.52961396"
                        z3="-1.3921384"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.93610761"
                        y3="1.74341726"
                        z3="-1.84651322"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.25962053"
                        y3="0.04358247"
                        z3="-2.45559683"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.55044565"
                        y3="2.08415837"
                        z3="-0.79273284"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.25217094"
                        y3="-2.11480722"
                        z3="-1.83414762"/>
                  <atom elementType="O"
                        id="a10"
                        x3="2.24305116"
                        y3="-1.60336528"
                        z3="-0.64031963"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.53764649"
                        y3="0.41741142"
                        z3="1.01391826"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.01223974"
                        y3="0.05418933"
                        z3="0.00111703"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.85668403"
                        y3="2.49390965"
                        z3="-2.60858639"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.83914056"
                        y3="3.53840635"
                        z3="-2.28826469"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.86837948"
                        y3="2.09780278"
                        z3="-2.48287016"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.59207461"
                        y3="2.43059332"
                        z3="-3.66566911"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.86636004"
                        y3="-0.67922943"
                        z3="-3.52431247"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.87266581"
                        y3="-0.29284047"
                        z3="-3.69690158"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.25451173"
                        y3="-0.55528243"
                        z3="-4.41804224"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.91899992"
                        y3="-1.73740917"
                        z3="-3.25822336"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.86289668"
                        y3="2.94802922"
                        z3="-1.87491141"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.94573866"
                        y3="2.97984714"
                        z3="-2.0095717"/>
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                        id="a23"
                        x3="1.48886527"
                        y3="3.94862915"
                        z3="-1.65278907"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.3917476"
                        y3="2.57852511"
                        z3="-2.78912454"/>
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                        id="a25"
                        x3="-1.04901954"
                        y3="-3.16043755"
                        z3="-2.36113602"/>
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                        z3="-3.36261575"/>
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                        x3="3.4231922"
                        y3="-2.2281815"
                        z3="-0.13642863"/>
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                        id="a30"
                        x3="3.32538902"
                        y3="-3.30571124"
                        z3="-0.26766817"/>
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                        id="a31"
                        x3="3.52876194"
                        y3="-1.99307143"
                        z3="0.92497445"/>
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                        id="a32"
                        x3="4.28950067"
                        y3="-1.85631047"
                        z3="-0.68644219"/>
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                        x3="3.47266771"
                        y3="1.37467412"
                        z3="1.49365371"/>
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                        id="a34"
                        x3="3.61791982"
                        y3="1.21760849"
                        z3="2.56259425"/>
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                        id="a35"
                        x3="3.08911919"
                        y3="2.38334669"
                        z3="1.31765957"/>
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                        id="a36"
                        x3="4.41868258"
                        y3="1.25420941"
                        z3="0.96206912"/>
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                        id="a37"
                        x3="0.8886428"
                        y3="0.05968384"
                        z3="2.18345618"/>
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                        z3="3.61817435"/>
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                        y3="-2.4354953"
                        z3="-0.0134773"/>
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                        y3="-3.95961925"
                        z3="-0.05210713"/>
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                        x3="-1.40975852"
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                        z3="-1.15650217"/>
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                        y3="-3.77194885"
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                        id="a79"
                        x3="-4.28285023"
                        y3="-1.67779364"
                        z3="1.2575719"/>
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               <bondArray>
                  <bond atomRefs2="a1 a48" order="S"/>
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                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
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                  <bond atomRefs2="a3 a6" order="S"/>
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                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
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                  <bond atomRefs2="a17 a18" order="S"/>
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                  <bond atomRefs2="a21 a24" order="S"/>
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                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
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                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a42 a78" order="S"/>
                  <bond atomRefs2="a42 a79" order="S"/>
                  <bond atomRefs2="a43 a49" order="S"/>
                  <bond atomRefs2="a44 a53" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a47 a65" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
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                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
               </bondArray>
               <formula concise="C13H41O19TiV5">
                  <atomArray count="13 41 19 1 5" elementType="C H O Ti V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">762.7022000000005</scalar>
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               <formula convention="iupac:inchi"
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            <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">v o ti c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">5 19 1 13 41</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">92 46 92 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">45 31 45 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">[6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [6s4p4d1f|17s11p7d1f] [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="1382" startLine="1382">
                     <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="1941" startLine="1941">
                     <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">v o ti c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">5 19 1 13 41</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">92 46 92 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">45 31 45 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">[6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [6s4p4d1f|17s11p7d1f] [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="3203" startLine="3203">
                     <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">node043.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: 8 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">node043.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">2024-02-08T00:22:49.520</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
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                                 z3="1.02363153"/>
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                                 z3="0.06709946"/>
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                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a46" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
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                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a39 a45" order="S"/>
                           <bond atomRefs2="a41 a48" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a47" order="S"/>
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                           <bond atomRefs2="a42 a79" order="S"/>
                           <bond atomRefs2="a43 a49" order="S"/>
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                           <bond atomRefs2="a45 a57" order="S"/>
                           <bond atomRefs2="a46 a61" order="S"/>
                           <bond atomRefs2="a47 a65" order="S"/>
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                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
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                        <formula concise="C13H41O19TiV5">
                           <atomArray count="13 41 19 1 5" elementType="C H O Ti V"/>
                        </formula>
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                           <scalar units="unit:dalton">762.7022000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;/rC13H41O19TiV5/c1-19-33-20-38(18,24(33)5)30(11)35(15,22(33)3)25(6)34(14,21(33)2)26(7)36(16,23(33)4,31(38)12)29(10)37(17,27(34)8,28(35)9)32(38)13/h18H2,1-13H3">
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                        </formula>
                     </molecule>
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                        <scalar dataType="xsd:double" dictRef="cc:x3">0.01318878</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00115250</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.01530518</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.03773212</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.04350953</scalar>
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                     </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">node043.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">2024-02-08T00:22:51.795</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
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                                 x3="-2.45023836"
                                 y3="-3.11445436"
                                 z3="2.2603799"/>
                           <atom elementType="C"
                                 id="a61"
                                 x3="0.5258154"
                                 y3="3.05543853"
                                 z3="2.69318207"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="1.1544182"
                                 y3="3.84578522"
                                 z3="2.27354571"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-0.46238916"
                                 y3="3.47197094"
                                 z3="2.91028161"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="0.97351372"
                                 y3="2.69895529"
                                 z3="3.62179142"/>
                           <atom elementType="C"
                                 id="a65"
                                 x3="-3.33852787"
                                 y3="2.19772981"
                                 z3="0.55777793"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-3.17790227"
                                 y3="3.24486477"
                                 z3="0.29096361"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-3.94001444"
                                 y3="1.73524748"
                                 z3="-0.23262391"/>
                           <atom elementType="H"
                                 id="a68"
                                 x3="-3.89516567"
                                 y3="2.17775166"
                                 z3="1.50289219"/>
                           <atom elementType="C"
                                 id="a69"
                                 x3="-3.64582785"
                                 y3="-0.98263991"
                                 z3="-1.67499449"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="-3.65312985"
                                 y3="-0.89395877"
                                 z3="-2.76331746"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="-3.76790287"
                                 y3="-2.0417556"
                                 z3="-1.42018994"/>
                           <atom elementType="H"
                                 id="a72"
                                 x3="-4.50380058"
                                 y3="-0.42628268"
                                 z3="-1.28042844"/>
                           <atom elementType="O"
                                 id="a73"
                                 x3="-0.59688971"
                                 y3="3.81229275"
                                 z3="-0.0231145"/>
                           <atom elementType="C"
                                 id="a74"
                                 x3="-0.68793954"
                                 y3="5.19880534"
                                 z3="0.08441309"/>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-1.17710142"
                                 y3="5.47249414"
                                 z3="1.0235131"/>
                           <atom elementType="H"
                                 id="a76"
                                 x3="0.31124119"
                                 y3="5.64333219"
                                 z3="0.06700408"/>
                           <atom elementType="H"
                                 id="a77"
                                 x3="-1.26798024"
                                 y3="5.60395417"
                                 z3="-0.74964757"/>
                           <atom elementType="H"
                                 id="a78"
                                 x3="-4.49643654"
                                 y3="-0.16810795"
                                 z3="1.53837956"/>
                           <atom elementType="H"
                                 id="a79"
                                 x3="-4.28285022"
                                 y3="-1.67779364"
                                 z3="1.2575719"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a73" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a46" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a37 a44" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a39 a45" order="S"/>
                           <bond atomRefs2="a41 a48" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a47" order="S"/>
                           <bond atomRefs2="a42 a78" order="S"/>
                           <bond atomRefs2="a42 a79" order="S"/>
                           <bond atomRefs2="a43 a49" order="S"/>
                           <bond atomRefs2="a44 a53" order="S"/>
                           <bond atomRefs2="a45 a57" order="S"/>
                           <bond atomRefs2="a46 a61" order="S"/>
                           <bond atomRefs2="a47 a65" order="S"/>
                           <bond atomRefs2="a48 a69" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a74 a77" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                        </bondArray>
                        <formula concise="C13H41O19TiV5">
                           <atomArray count="13 41 19 1 5" elementType="C H O Ti V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">762.7022000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;/rC13H41O19TiV5/c1-19-33-20-38(18,24(33)5)30(11)35(15,22(33)3)25(6)34(14,21(33)2)26(7)36(16,23(33)4,31(38)12)29(10)37(17,27(34)8,28(35)9)32(38)13/h18H2,1-13H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,6;17,7;21,8;25,9;29,10;33,11;49,43;53,44;57,45;61,46;65,47;69,48;74,73;42;2;5;12;38;40;3;1;4;37;39;41/CRV:12*2.1;2-1;;;;;;;;;;;;/rA:79nVO1TiVO1O3O3O3O3O3O3OCHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO3O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHHHH/rB:s1;;;s4;s1s3;s1s4;s3s4;s1;s4;s4;s3;s6;s13;s13;s13;s7;s17;s17;s17;s8;s21;s21;s21;s9;s25;s25;s25;s10;s29;s29;s29;s11;s33;s33;s33;s11;s37;s9s10;s39;s12;s41;s37s39;s37s41;s39s41;s3s37;s3s41;s1s41;s43;s49;s49;s49;s44;s53;s53;s53;s45;s57;s57;s57;s46;s61;s61;s61;s47;s65;s65;s65;s48;s69;s69;s69;s3;s73;s74;s74;s74;s42;s42;/rC:-.7514,-.2429,-2.2217;-1.2448,-.2781,-3.7054;-.3365,2.0738,-.0191;2.2376,.269,-.8496;3.6638,.5296,-1.3921;-.9361,1.7434,-1.8465;1.2596,.0436,-2.4556;1.5504,2.0842,-.7927;-.2522,-2.1148,-1.8341;2.2431,-1.6034,-.6403;2.5376,.4174,1.0139;-.0122,.0542,.0011;-1.8567,2.4939,-2.6086;-1.8391,3.5384,-2.2883;-2.8684,2.0978,-2.4829;-1.5921,2.4306,-3.6657;1.8664,-.6792,-3.5243;2.8727,-.2928,-3.6969;1.2545,-.5553,-4.418;1.919,-1.7374,-3.2582;1.8629,2.948,-1.8749;2.9457,2.9798,-2.0096;1.4889,3.9486,-1.6528;1.3917,2.5785,-2.7891;-1.049,-3.1604,-2.3611;-1.9182,-3.3509,-1.7245;-.4536,-4.0746,-2.4121;-1.3928,-2.8924,-3.3626;3.4232,-2.2282,-.1364;3.3254,-3.3057,-.2677;3.5288,-1.9931,.925;4.2895,-1.8563,-.6864;3.4727,1.3747,1.4937;3.6179,1.2176,2.5626;3.0891,2.3833,1.3177;4.4187,1.2542,.9621;.8886,.0597,2.1835;1.4969,.1888,3.6182;.4899,-2.4355,-.0135;.8163,-3.9596,-.0521;-1.8595,-.4562,.7203;-3.8306,-.8614,1.4935;1.074,-1.8721,1.7995;-1.0645,-.2733,2.4997;-1.4098,-2.3378,.65;.4151,1.9858,1.7771;-2.1122,1.5329,.7052;-2.4442,-.4685,-1.1565;.7988,-2.7367,2.8896;.9715,-3.7719,2.5872;1.4613,-2.4858,3.7208;-.2363,-2.6236,3.2243;-1.7115,.36,3.5806;-2.6899,-.0982,3.7499;-1.1096,.2508,4.4853;-1.8481,1.4266,3.373;-2.104,-3.4008,1.2616;-2.9633,-3.6987,.6474;-1.4525,-4.2704,1.3605;-2.4502,-3.1145,2.2604;.5258,3.0554,2.6932;1.1544,3.8458,2.2735;-.4624,3.472,2.9103;.9735,2.699,3.6218;-3.3385,2.1977,.5578;-3.1779,3.2449,.291;-3.94,1.7352,-.2326;-3.8952,2.1778,1.5029;-3.6458,-.9826,-1.675;-3.6531,-.894,-2.7633;-3.7679,-2.0418,-1.4202;-4.5038,-.4263,-1.2804;-.5969,3.8123,-.0231;-.6879,5.1988,.0844;-1.1771,5.4725,1.0235;.3112,5.6433,.067;-1.268,5.604,-.7496;-4.4964,-.1681,1.5384;-4.2829,-1.6778,1.2576;/R:/0/N:74,21,13,61,65,17,33,29,25,49,69,53,57,5,2,38,40,42,73,12,8,6,46,47,7,11,10,9,43,48,44,45,3,4,1,37,39,41/E:(3,4)(6,7)(9,10)(11,12)(15,16)(22,23)(25,26)(28,29)(30,31)(35,36)/CRV:14.1,15.1,16.1,17.1,18.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.6,38.6</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.01319886</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00112323</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.01521793</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.03772318</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.04348321</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00242109</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">node043.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">2024-02-08T00:20:33.637</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">node043.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">2024-02-08T00:22:49.520</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="-0.75138914"
                                 y3="-0.24287387"
                                 z3="-2.22178015"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.24480803"
                                 y3="-0.27814636"
                                 z3="-3.70549114"/>
                           <atom elementType="Ti"
                                 id="a3"
                                 x3="-0.33651858"
                                 y3="2.0738661"
                                 z3="-0.01917059"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.2375601"
                                 y3="0.26910196"
                                 z3="-0.84964723"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.6637872"
                                 y3="0.52965751"
                                 z3="-1.39218302"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.93607459"
                                 y3="1.74344407"
                                 z3="-1.84660451"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.25961468"
                                 y3="0.04365139"
                                 z3="-2.45565794"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.5504355"
                                 y3="2.08423214"
                                 z3="-0.79277654"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.25215333"
                                 y3="-2.1147938"
                                 z3="-1.83426264"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.24304586"
                                 y3="-1.60331755"
                                 z3="-0.64045552"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.5376144"
                                 y3="0.41742445"
                                 z3="1.01389011"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.01220553"
                                 y3="0.05423671"
                                 z3="0.00104743"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.85660552"
                                 y3="2.49393175"
                                 z3="-2.60874265"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.83907118"
                                 y3="3.53844055"
                                 z3="-2.28845718"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.86831249"
                                 y3="2.0978328"
                                 z3="-2.48308674"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.59192704"
                                 y3="2.43058103"
                                 z3="-3.66580873"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.86638512"
                                 y3="-0.67933489"
                                 z3="-3.52424174"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.87271875"
                                 y3="-0.29301955"
                                 z3="-3.696831"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.25459685"
                                 y3="-0.55549155"
                                 z3="-4.41802577"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.91896316"
                                 y3="-1.73747607"
                                 z3="-3.25799228"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.86295839"
                                 y3="2.9480671"
                                 z3="-1.87495678"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.94581019"
                                 y3="2.97985892"
                                 z3="-2.00953928"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.48893111"
                                 y3="3.94868289"
                                 z3="-1.6529004"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.39186974"
                                 y3="2.57853158"
                                 z3="-2.78918869"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.04896214"
                                 y3="-3.16049016"
                                 z3="-2.36118462"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.9180775"
                                 y3="-3.351011"
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                                 id="a27"
                                 x3="-0.45345132"
                                 y3="-4.07459533"
                                 z3="-2.41210365"/>
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                                 id="a28"
                                 x3="-1.39276299"
                                 y3="-2.89248043"
                                 z3="-3.36266438"/>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.42308016"
                                 y3="-2.22818769"
                                 z3="-0.13636657"/>
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                                 id="a30"
                                 x3="3.32523215"
                                 y3="-3.30571079"
                                 z3="-0.26763188"/>
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                                 id="a31"
                                 x3="3.52845839"
                                 y3="-1.99308929"
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                                 id="a32"
                                 x3="4.28951692"
                                 y3="-1.85637026"
                                 z3="-0.68621188"/>
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                                 id="a33"
                                 x3="3.47261683"
                                 y3="1.37466348"
                                 z3="1.4937086"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.61782623"
                                 y3="1.21753427"
                                 z3="2.56264554"/>
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                                 id="a35"
                                 x3="3.08906327"
                                 y3="2.38334385"
                                 z3="1.31775918"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.41865109"
                                 y3="1.25423349"
                                 z3="0.96215238"/>
                           <atom elementType="V"
                                 id="a37"
                                 x3="0.88859452"
                                 y3="0.05967088"
                                 z3="2.1833763"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="1.4968334"
                                 y3="0.18884286"
                                 z3="3.61809661"/>
                           <atom elementType="V"
                                 id="a39"
                                 x3="0.48987534"
                                 y3="-2.43548049"
                                 z3="-0.01357736"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.81627088"
                                 y3="-3.9596051"
                                 z3="-0.0521683"/>
                           <atom elementType="V"
                                 id="a41"
                                 x3="-1.85952402"
                                 y3="-0.45617906"
                                 z3="0.72024584"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="-3.83045529"
                                 y3="-0.8612605"
                                 z3="1.49355719"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="1.07398152"
                                 y3="-1.87211974"
                                 z3="1.7993964"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="-1.06450923"
                                 y3="-0.27338017"
                                 z3="2.49960619"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="-1.40974528"
                                 y3="-2.33785501"
                                 z3="0.64986439"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="0.41505053"
                                 y3="1.98578549"
                                 z3="1.77708159"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-2.11215142"
                                 y3="1.53286599"
                                 z3="0.70519445"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-2.44421195"
                                 y3="-0.46847986"
                                 z3="-1.15655034"/>
                           <atom elementType="C"
                                 id="a49"
                                 x3="0.79888494"
                                 y3="-2.73666298"
                                 z3="2.88957941"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.97160101"
                                 y3="-3.77191563"
                                 z3="2.58713849"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.46144279"
                                 y3="-2.48564802"
                                 z3="3.7207233"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.23618827"
                                 y3="-2.62357194"
                                 z3="3.22424492"/>
                           <atom elementType="C"
                                 id="a53"
                                 x3="-1.71146578"
                                 y3="0.35983809"
                                 z3="3.58064359"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.689853"
                                 y3="-0.09838107"
                                 z3="3.74997861"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.10955054"
                                 y3="0.25061733"
                                 z3="4.48524972"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.84805044"
                                 y3="1.42645693"
                                 z3="3.37307652"/>
                           <atom elementType="C"
                                 id="a57"
                                 x3="-2.10397291"
                                 y3="-3.40072628"
                                 z3="1.26153576"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.96338818"
                                 y3="-3.69868936"
                                 z3="0.64735872"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-1.45256551"
                                 y3="-4.27036051"
                                 z3="1.36048208"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-2.4501832"
                                 y3="-3.11434078"
                                 z3="2.26035021"/>
                           <atom elementType="C"
                                 id="a61"
                                 x3="0.52573632"
                                 y3="3.05540052"
                                 z3="2.69315965"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="1.15435184"
                                 y3="3.84575317"
                                 z3="2.27355535"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-0.46247265"
                                 y3="3.47193651"
                                 z3="2.91024517"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="0.97340762"
                                 y3="2.69889455"
                                 z3="3.62177276"/>
                           <atom elementType="C"
                                 id="a65"
                                 x3="-3.33850671"
                                 y3="2.19778415"
                                 z3="0.55787842"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-3.17791201"
                                 y3="3.24495272"
                                 z3="0.29110139"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-3.94011755"
                                 y3="1.73534637"
                                 z3="-0.23247249"/>
                           <atom elementType="H"
                                 id="a68"
                                 x3="-3.89503621"
                                 y3="2.1777474"
                                 z3="1.50307938"/>
                           <atom elementType="C"
                                 id="a69"
                                 x3="-3.64588849"
                                 y3="-0.98268659"
                                 z3="-1.6748661"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="-3.65333528"
                                 y3="-0.89408457"
                                 z3="-2.76319831"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="-3.76790661"
                                 y3="-2.04179274"
                                 z3="-1.41995963"/>
                           <atom elementType="H"
                                 id="a72"
                                 x3="-4.50382559"
                                 y3="-0.42631045"
                                 z3="-1.28022857"/>
                           <atom elementType="O"
                                 id="a73"
                                 x3="-0.59700408"
                                 y3="3.81232329"
                                 z3="-0.02311946"/>
                           <atom elementType="C"
                                 id="a74"
                                 x3="-0.68802483"
                                 y3="5.19882896"
                                 z3="0.08450552"/>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-1.17715868"
                                 y3="5.47247888"
                                 z3="1.02363153"/>
                           <atom elementType="H"
                                 id="a76"
                                 x3="0.31116719"
                                 y3="5.64333045"
                                 z3="0.06709946"/>
                           <atom elementType="H"
                                 id="a77"
                                 x3="-1.26807738"
                                 y3="5.60403809"
                                 z3="-0.7495182"/>
                           <atom elementType="H"
                                 id="a78"
                                 x3="-4.49625885"
                                 y3="-0.16791705"
                                 z3="1.53829017"/>
                           <atom elementType="H"
                                 id="a79"
                                 x3="-4.28286181"
                                 y3="-1.67760475"
                                 z3="1.2577166"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a73" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a46" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a37 a44" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a39 a45" order="S"/>
                           <bond atomRefs2="a41 a48" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a47" order="S"/>
                           <bond atomRefs2="a42 a78" order="S"/>
                           <bond atomRefs2="a42 a79" order="S"/>
                           <bond atomRefs2="a43 a49" order="S"/>
                           <bond atomRefs2="a44 a53" order="S"/>
                           <bond atomRefs2="a45 a57" order="S"/>
                           <bond atomRefs2="a46 a61" order="S"/>
                           <bond atomRefs2="a47 a65" order="S"/>
                           <bond atomRefs2="a48 a69" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a74 a77" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                        </bondArray>
                        <formula concise="C13H41O19TiV5">
                           <atomArray count="13 41 19 1 5" elementType="C H O Ti V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">762.7022000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;/rC13H41O19TiV5/c1-19-33-20-38(18,24(33)5)30(11)35(15,22(33)3)25(6)34(14,21(33)2)26(7)36(16,23(33)4,31(38)12)29(10)37(17,27(34)8,28(35)9)32(38)13/h18H2,1-13H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,6;17,7;21,8;25,9;29,10;33,11;49,43;53,44;57,45;61,46;65,47;69,48;74,73;42;2;5;12;38;40;3;1;4;37;39;41/CRV:12*2.1;2-1;;;;;;;;;;;;/rA:79nVO1TiVO1O3O3O3O3O3O3OCHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO3O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHHHH/rB:s1;;;s4;s1s3;s1s4;s3s4;s1;s4;s4;s3;s6;s13;s13;s13;s7;s17;s17;s17;s8;s21;s21;s21;s9;s25;s25;s25;s10;s29;s29;s29;s11;s33;s33;s33;s11;s37;s9s10;s39;s12;s41;s37s39;s37s41;s39s41;s3s37;s3s41;s1s41;s43;s49;s49;s49;s44;s53;s53;s53;s45;s57;s57;s57;s46;s61;s61;s61;s47;s65;s65;s65;s48;s69;s69;s69;s3;s73;s74;s74;s74;s42;s42;/rC:-.7514,-.2429,-2.2218;-1.2448,-.2781,-3.7055;-.3365,2.0739,-.0192;2.2376,.2691,-.8496;3.6638,.5297,-1.3922;-.9361,1.7434,-1.8466;1.2596,.0437,-2.4557;1.5504,2.0842,-.7928;-.2522,-2.1148,-1.8343;2.243,-1.6033,-.6405;2.5376,.4174,1.0139;-.0122,.0542,.001;-1.8566,2.4939,-2.6087;-1.8391,3.5384,-2.2885;-2.8683,2.0978,-2.4831;-1.5919,2.4306,-3.6658;1.8664,-.6793,-3.5242;2.8727,-.293,-3.6968;1.2546,-.5555,-4.418;1.919,-1.7375,-3.258;1.863,2.9481,-1.875;2.9458,2.9799,-2.0095;1.4889,3.9487,-1.6529;1.3919,2.5785,-2.7892;-1.049,-3.1605,-2.3612;-1.9181,-3.351,-1.7245;-.4535,-4.0746,-2.4121;-1.3928,-2.8925,-3.3627;3.4231,-2.2282,-.1364;3.3252,-3.3057,-.2676;3.5285,-1.9931,.9251;4.2895,-1.8564,-.6862;3.4726,1.3747,1.4937;3.6178,1.2175,2.5626;3.0891,2.3833,1.3178;4.4187,1.2542,.9622;.8886,.0597,2.1834;1.4968,.1888,3.6181;.4899,-2.4355,-.0136;.8163,-3.9596,-.0522;-1.8595,-.4562,.7202;-3.8305,-.8613,1.4936;1.074,-1.8721,1.7994;-1.0645,-.2734,2.4996;-1.4097,-2.3379,.6499;.4151,1.9858,1.7771;-2.1122,1.5329,.7052;-2.4442,-.4685,-1.1566;.7989,-2.7367,2.8896;.9716,-3.7719,2.5871;1.4614,-2.4856,3.7207;-.2362,-2.6236,3.2242;-1.7115,.3598,3.5806;-2.6899,-.0984,3.75;-1.1096,.2506,4.4852;-1.8481,1.4265,3.3731;-2.104,-3.4007,1.2615;-2.9634,-3.6987,.6474;-1.4526,-4.2704,1.3605;-2.4502,-3.1143,2.2604;.5257,3.0554,2.6932;1.1544,3.8458,2.2736;-.4625,3.4719,2.9102;.9734,2.6989,3.6218;-3.3385,2.1978,.5579;-3.1779,3.245,.2911;-3.9401,1.7353,-.2325;-3.895,2.1777,1.5031;-3.6459,-.9827,-1.6749;-3.6533,-.8941,-2.7632;-3.7679,-2.0418,-1.42;-4.5038,-.4263,-1.2802;-.597,3.8123,-.0231;-.688,5.1988,.0845;-1.1772,5.4725,1.0236;.3112,5.6433,.0671;-1.2681,5.604,-.7495;-4.4963,-.1679,1.5383;-4.2829,-1.6776,1.2577;/R:/0/N:74,21,13,61,65,17,33,29,25,49,69,53,57,5,2,38,40,42,73,12,8,6,46,47,7,11,10,9,43,48,44,45,3,4,1,37,39,41/E:(3,4)(6,7)(9,10)(11,12)(15,16)(22,23)(25,26)(28,29)(30,31)(35,36)/CRV:14.1,15.1,16.1,17.1,18.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.6,38.6</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.01318878</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00115250</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.01530518</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.03773212</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.04350953</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00249899</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">2024-02-08T00:22:51.795</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.01319886</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00112323</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.01521793</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.03772318</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.04348321</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00242109</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2024-02-08T00:25:47.433</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                        inline="InChI=1/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;/rC13H41O19TiV5/c1-19-33-20-38(18,24(33)5)30(11)35(15,22(33)3)25(6)34(14,21(33)2)26(7)36(16,23(33)4,31(38)12)29(10)37(17,27(34)8,28(35)9)32(38)13/h18H2,1-13H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,6;17,7;21,8;25,9;29,10;33,11;49,43;53,44;57,45;61,46;65,47;69,48;74,73;42;2;5;12;38;40;3;1;4;37;39;41/CRV:12*2.1;2-1;;;;;;;;;;;;/rA:79nVO1TiVO1O3O3O3O3O3O3OCHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO3O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHHHH/rB:s1;;;s4;s1s3;s1s4;s3s4;s1;s4;s4;s3;s6;s13;s13;s13;s7;s17;s17;s17;s8;s21;s21;s21;s9;s25;s25;s25;s10;s29;s29;s29;s11;s33;s33;s33;s11;s37;s9s10;s39;s12;s41;s37s39;s37s41;s39s41;s3s37;s3s41;s1s41;s43;s49;s49;s49;s44;s53;s53;s53;s45;s57;s57;s57;s46;s61;s61;s61;s47;s65;s65;s65;s48;s69;s69;s69;s3;s73;s74;s74;s74;s42;s42;/rC:-.7514,-.2429,-2.2217;-1.2448,-.2781,-3.7054;-.3365,2.0738,-.0191;2.2376,.269,-.8496;3.6638,.5296,-1.3921;-.9361,1.7434,-1.8465;1.2596,.0436,-2.4556;1.5504,2.0842,-.7927;-.2522,-2.1148,-1.8341;2.2431,-1.6034,-.6403;2.5376,.4174,1.0139;-.0122,.0542,.0011;-1.8567,2.4939,-2.6086;-1.8391,3.5384,-2.2883;-2.8684,2.0978,-2.4829;-1.5921,2.4306,-3.6657;1.8664,-.6792,-3.5243;2.8727,-.2928,-3.6969;1.2545,-.5553,-4.418;1.919,-1.7374,-3.2582;1.8629,2.948,-1.8749;2.9457,2.9798,-2.0096;1.4889,3.9486,-1.6528;1.3917,2.5785,-2.7891;-1.049,-3.1604,-2.3611;-1.9182,-3.3509,-1.7245;-.4536,-4.0746,-2.4121;-1.3928,-2.8924,-3.3626;3.4232,-2.2282,-.1364;3.3254,-3.3057,-.2677;3.5288,-1.9931,.925;4.2895,-1.8563,-.6864;3.4727,1.3747,1.4937;3.6179,1.2176,2.5626;3.0891,2.3833,1.3177;4.4187,1.2542,.9621;.8886,.0597,2.1835;1.4969,.1888,3.6182;.4899,-2.4355,-.0135;.8163,-3.9596,-.0521;-1.8595,-.4562,.7203;-3.8306,-.8614,1.4935;1.074,-1.8721,1.7995;-1.0645,-.2733,2.4997;-1.4098,-2.3378,.65;.4151,1.9858,1.7771;-2.1122,1.5329,.7052;-2.4442,-.4685,-1.1565;.7988,-2.7367,2.8896;.9715,-3.7719,2.5872;1.4613,-2.4858,3.7208;-.2363,-2.6236,3.2243;-1.7115,.36,3.5806;-2.6899,-.0982,3.7499;-1.1096,.2508,4.4853;-1.8481,1.4266,3.373;-2.104,-3.4008,1.2616;-2.9633,-3.6987,.6474;-1.4525,-4.2704,1.3605;-2.4502,-3.1145,2.2604;.5258,3.0554,2.6932;1.1544,3.8458,2.2735;-.4624,3.472,2.9103;.9735,2.699,3.6218;-3.3385,2.1977,.5578;-3.1779,3.2449,.291;-3.94,1.7352,-.2326;-3.8952,2.1778,1.5029;-3.6458,-.9826,-1.675;-3.6531,-.894,-2.7633;-3.7679,-2.0418,-1.4202;-4.5038,-.4263,-1.2804;-.5969,3.8123,-.0231;-.6879,5.1988,.0844;-1.1771,5.4725,1.0235;.3112,5.6433,.067;-1.268,5.604,-.7496;-4.4964,-.1681,1.5384;-4.2829,-1.6778,1.2576;/R:/0/N:74,21,13,61,65,17,33,29,25,49,69,53,57,5,2,38,40,42,73,12,8,6,46,47,7,11,10,9,43,48,44,45,3,4,1,37,39,41/E:(3,4)(6,7)(9,10)(11,12)(15,16)(22,23)(25,26)(28,29)(30,31)(35,36)/CRV:14.1,15.1,16.1,17.1,18.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.6,38.6</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">1508</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">206</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1508</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">206</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">0.0000010</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">0.0000575</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">0.0000186</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">0.0001999</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">0.0000978</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">1508</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">206</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1508</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">206</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">11114.594970097</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.125164801</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">202a|203a|204a|205a|206a|207a|208a|209a|210a|211a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.35763 -0.35277 -0.33799 -0.32997 -0.32354 -0.22244 -0.18593 -0.18361 -0.18283 -0.17587</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-9.7316 -9.5994 -9.1973 -8.9790 -8.8041 -6.0530 -5.0595 -4.9963 -4.9752 -4.7858</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">197a|198a|199a|200a|201a|202a|203a|204a|205a|206a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.39862 -0.39768 -0.39221 -0.38357 -0.38136 -0.21911 -0.18406 -0.18218 -0.17775 -0.17137</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-10.8472 -10.8216 -10.6727 -10.4376 -10.3775 -5.9623 -5.0086 -4.9574 -4.8367 -4.6632</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">8.80364171</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">408.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-407.000000</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">-15.391059 12.292346 -3.098713 17.741151 -15.925930 1.815222 -0.987803 1.719123 0.731320</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">9.3154</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-178.581162</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">39.966626</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">5189.495952 -5351.548882 -162.052929 5848.073896 -6021.614901 -173.541005 4870.488746 -5070.638299 -200.149553 -15.836656 20.588204 4.751548 -11.949109 0.702612 -11.246497 22.345795 -23.567375 -1.221580</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">1508</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">206</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1508</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">206</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">0.0000010</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">0.0000575</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">0.0000186</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">0.0001999</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">0.0000978</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">1508</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">206</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1508</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">206</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">11114.594970097</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.125164801</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">202a|203a|204a|205a|206a|207a|208a|209a|210a|211a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.35763 -0.35277 -0.33799 -0.32997 -0.32354 -0.22244 -0.18593 -0.18361 -0.18283 -0.17587</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-9.7316 -9.5994 -9.1973 -8.9790 -8.8041 -6.0530 -5.0595 -4.9963 -4.9752 -4.7858</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">197a|198a|199a|200a|201a|202a|203a|204a|205a|206a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.39862 -0.39768 -0.39221 -0.38357 -0.38136 -0.21911 -0.18406 -0.18218 -0.17775 -0.17137</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-10.8472 -10.8216 -10.6727 -10.4376 -10.3775 -5.9623 -5.0086 -4.9574 -4.8367 -4.6632</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">8.80364171</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">408.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-407.000000</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">-15.391059 12.292346 -3.098713 17.741151 -15.925930 1.815222 -0.987803 1.719123 0.731320</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">9.3154</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-178.581162</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">39.966626</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">5189.495952 -5351.548882 -162.052929 5848.073896 -6021.614901 -173.541005 4870.488746 -5070.638299 -200.149553 -15.836656 20.588204 4.751548 -11.949109 0.702612 -11.246497 22.345795 -23.567375 -1.221580</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">1-206</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">1-201</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
