<?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">node002.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">2024-01-27T14:24:03.370</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">1,3,36,38,40,73</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">2,4-11,37,39,41-47,72</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">12,16,20,24,28,32,48,52,56,60,64,68</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">13-15,17-19,21-23,25-27,29-31,33-35,49-51,53-55,57-59,61-63,65-67,69-71,</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="4">v o c h</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="4">def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="V"
                        id="a1"
                        x3="0.74965495"
                        y3="-2.11092836"
                        z3="-0.72045955"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.25744471"
                        y3="-3.50483613"
                        z3="-1.24176045"/>
                  <atom elementType="V"
                        id="a3"
                        x3="-0.60659323"
                        y3="0.5712069"
                        z3="-2.11857788"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.00137421"
                        y3="0.98550032"
                        z3="-3.58393875"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.16630699"
                        y3="-2.50139089"
                        z3="-0.26731896"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.06618177"
                        y3="-1.29460652"
                        z3="-2.41597653"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.31957063"
                        y3="-0.23415335"
                        z3="-1.4322489"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.41500456"
                        y3="-0.95264115"
                        z3="-0.89092"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.33143927"
                        y3="1.17904124"
                        z3="-2.04578797"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.05657033"
                        y3="2.24461444"
                        z3="-1.11934334"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.02829724"
                        y3="-0.02742301"
                        z3="0.03932523"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.76336314"
                        y3="-3.65799169"
                        z3="-0.77257207"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.8533905"
                        y3="-3.64408833"
                        z3="-0.62876333"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.36541433"
                        y3="-4.54292677"
                        z3="-0.26673775"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.57601011"
                        y3="-3.76129964"
                        z3="-1.84525569"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.80362299"
                        y3="-1.4945101"
                        z3="-3.60099468"/>
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                        id="a17"
                        x3="0.17100515"
                        y3="-1.26813994"
                        z3="-4.46415263"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.14137007"
                        y3="-2.53333323"
                        z3="-3.65393978"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.6775667"
                        y3="-0.83556681"
                        z3="-3.64030343"/>
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                        id="a20"
                        x3="-3.03919751"
                        y3="-0.99848354"
                        z3="-2.36287672"/>
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                        id="a21"
                        x3="-3.42550968"
                        y3="-0.34726193"
                        z3="-3.15220987"/>
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                        id="a22"
                        x3="-3.88724219"
                        y3="-1.50250247"
                        z3="-1.88158688"/>
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                        id="a23"
                        x3="-2.40074443"
                        y3="-1.75786883"
                        z3="-2.82311658"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.60525679"
                        y3="-1.35928016"
                        z3="-1.53553214"/>
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                        id="a25"
                        x3="4.46520082"
                        y3="-1.11865266"
                        z3="-0.90567053"/>
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                        id="a26"
                        x3="3.71077683"
                        y3="-0.83727137"
                        z3="-2.49041096"/>
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                        id="a27"
                        x3="3.56551487"
                        y3="-2.43483105"
                        z3="-1.71218667"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.63189173"
                        y3="2.34488085"
                        z3="-2.78431685"/>
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                        id="a29"
                        x3="2.68457271"
                        y3="2.60744033"
                        z3="-2.65151717"/>
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                        id="a30"
                        x3="1.00258254"
                        y3="3.17429502"
                        z3="-2.45155813"/>
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                        id="a31"
                        x3="1.42466044"
                        y3="2.15249244"
                        z3="-3.83927233"/>
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                        id="a32"
                        x3="-2.21791099"
                        y3="2.92027336"
                        z3="-1.54065938"/>
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                        id="a33"
                        x3="-2.38528299"
                        y3="3.79713656"
                        z3="-0.90859614"/>
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                        id="a34"
                        x3="-3.09667965"
                        y3="2.26876301"
                        z3="-1.48759949"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.09592739"
                        y3="3.23628678"
                        z3="-2.58092431"/>
                  <atom elementType="V"
                        id="a36"
                        x3="-0.68181602"
                        y3="2.07068533"
                        z3="0.836566"/>
                  <atom elementType="O"
                        id="a37"
                        x3="-1.1032174"
                        y3="3.49230253"
                        z3="1.35783731"/>
                  <atom elementType="V"
                        id="a38"
                        x3="2.10696816"
                        y3="0.82497243"
                        z3="-0.31823895"/>
                  <atom elementType="O"
                        id="a39"
                        x3="3.50588826"
                        y3="1.45292635"
                        z3="-0.57703588"/>
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                        id="a40"
                        x3="0.67839678"
                        y3="-0.62618433"
                        z3="2.24739381"/>
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                        x3="1.14599375"
                        y3="-1.0039744"
                        z3="3.69914225"/>
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                        id="a42"
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                        z3="0.35620788"/>
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                        id="a43"
                        x3="-0.05629403"
                        y3="1.20992702"
                        z3="2.52305458"/>
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                        id="a44"
                        x3="2.34623316"
                        y3="0.27435165"
                        z3="1.49932729"/>
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                        id="a45"
                        x3="-2.35327938"
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                        z3="1.038347"/>
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                        id="a46"
                        x3="-1.20150026"
                        y3="-1.2944587"
                        z3="2.18449983"/>
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                        id="a47"
                        x3="1.19897622"
                        y3="-2.25481388"
                        z3="1.21781282"/>
                  <atom elementType="C"
                        id="a48"
                        x3="1.74764541"
                        y3="3.7207777"
                        z3="0.32288292"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.7988721"
                        y3="3.72607046"
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                        id="a50"
                        x3="1.16265404"
                        y3="4.31181465"
                        z3="-0.38570193"/>
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                        id="a51"
                        x3="1.63926653"
                        y3="4.16728724"
                        z3="1.31391971"/>
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                        id="a52"
                        x3="-0.86735421"
                        y3="1.38517422"
                        z3="3.66464124"/>
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                        id="a53"
                        x3="-0.32153346"
                        y3="1.0487124"
                        z3="4.55040151"/>
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                        id="a54"
                        x3="-1.12356561"
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                        z3="3.77020107"/>
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                        id="a55"
                        x3="-1.78960435"
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                        id="a56"
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                        id="a57"
                        x3="3.258703"
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                        id="a58"
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                        id="a59"
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                        id="a68"
                        x3="2.45008168"
                        y3="-2.81874677"
                        z3="1.54572049"/>
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                        x3="2.58835237"
                        y3="-3.74880212"
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                        id="a71"
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                        x3="-3.82548632"
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                        x3="-1.83522779"
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                        z3="0.40544143"/>
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                        id="a74"
                        x3="-4.54089745"
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                        id="a75"
                        x3="-4.04059128"
                        y3="-2.41680901"
                        z3="0.45372219"/>
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               <bondArray>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a73" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a73" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a73" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a42 a48" order="S"/>
                  <bond atomRefs2="a43 a52" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a73" order="S"/>
                  <bond atomRefs2="a46 a73" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a47 a68" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a72 a75" order="S"/>
               </bondArray>
               <formula concise="C12H38O19V6">
                  <atomArray count="12 38 19 6" elementType="C H O V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">753.7660000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/12CH3O.H2O.6O.6V/c12*1-2;;;;;;;;;;;;;/h12*1H3;1H2;;;;;;;;;;;;/rC12H38O19V6/c1-20-32(13)21(2)34(15)24(5)33(20,14)25(6)35(16,22(32)3)27(8)36(17,23(32)4,26(34)7)31(12)37(18,19,28(33)9,29(34)10)30(35)11/h18H2,1-12H3">
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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="4">v o c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">6 19 12 38</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">92 46 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">45 31 31 6</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="1506" startLine="1506">
                     <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="2057" startLine="2057">
                     <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="4">v o c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">6 19 12 38</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">92 46 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">45 31 31 6</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="3443" startLine="3443">
                     <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">node002.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">node002.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">2024-01-27T14:26:08.105</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
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                           <bond atomRefs2="a24 a25" order="S"/>
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                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a36 a43" order="S"/>
                           <bond atomRefs2="a36 a45" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a44" order="S"/>
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                        <formula convention="iupac:inchi"
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                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.02664012</scalar>
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                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.03240801</scalar>
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                  </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">node002.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">2024-01-27T14:26:10.419</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
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                                 z3="1.54572049"/>
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                                 id="a69"
                                 x3="2.58835237"
                                 y3="-3.74880212"
                                 z3="0.98738237"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="3.26769655"
                                 y3="-2.1323149"
                                 z3="1.30042748"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="2.48381582"
                                 y3="-3.0246689"
                                 z3="2.61900037"/>
                           <atom elementType="O"
                                 id="a72"
                                 x3="-3.82548631"
                                 y3="-1.54603359"
                                 z3="0.80267377"/>
                           <atom elementType="V"
                                 id="a73"
                                 x3="-1.83522779"
                                 y3="-0.78677149"
                                 z3="0.40544143"/>
                           <atom elementType="H"
                                 id="a74"
                                 x3="-4.54089746"
                                 y3="-0.95255172"
                                 z3="0.55125354"/>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-4.04059128"
                                 y3="-2.41680901"
                                 z3="0.4537222"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a73" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a73" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a73" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a36 a43" order="S"/>
                           <bond atomRefs2="a36 a45" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a44" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a47" order="S"/>
                           <bond atomRefs2="a40 a46" order="S"/>
                           <bond atomRefs2="a42 a48" order="S"/>
                           <bond atomRefs2="a43 a52" order="S"/>
                           <bond atomRefs2="a44 a56" order="S"/>
                           <bond atomRefs2="a45 a60" order="S"/>
                           <bond atomRefs2="a45 a73" order="S"/>
                           <bond atomRefs2="a46 a73" order="S"/>
                           <bond atomRefs2="a46 a64" order="S"/>
                           <bond atomRefs2="a47 a68" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a60 a62" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a68 a71" order="S"/>
                           <bond atomRefs2="a68 a70" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                           <bond atomRefs2="a72 a74" order="S"/>
                           <bond atomRefs2="a72 a75" order="S"/>
                        </bondArray>
                        <formula concise="C12H38O19V6">
                           <atomArray count="12 38 19 6" elementType="C H O V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">753.7660000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12CH3O.H2O.6O.6V/c12*1-2;;;;;;;;;;;;;/h12*1H3;1H2;;;;;;;;;;;;/rC12H38O19V6/c1-20-32(13)21(2)34(15)24(5)33(20,14)25(6)35(16,22(32)3)27(8)36(17,23(32)4,26(34)7)31(12)37(18,19,28(33)9,29(34)10)30(35)11/h18H2,1-12H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,5;16,6;20,7;24,8;28,9;32,10;48,42;52,43;56,44;60,45;64,46;68,47;72;2;4;11;37;39;41;1;3;36;38;40;73/CRV:12*2.1;;;;;;;;;;;;;/rA:75nVO1VO1O3O3O3O3O3O3O1CHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO1O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHO3VHH/rB:s1;;s3;s1;s1s3;s3;s1;s3;s3;;s5;s12;s12;s12;s6;s16;s16;s16;s7;s20;s20;s20;s8;s24;s24;s24;s9;s28;s28;s28;s10;s32;s32;s32;s10;s36;s8s9;s38;;s40;s36s38;s36s40;s38s40;s36;s40;s1s40;s42;s48;s48;s48;s43;s52;s52;s52;s44;s56;s56;s56;s45;s60;s60;s60;s46;s64;s64;s64;s47;s68;s68;s68;;s5s7s11s45s46s72;s72;s72;/rC:.7497,-2.1109,-.7205;1.2574,-3.5048,-1.2418;-.6066,.5712,-2.1186;-1.0014,.9855,-3.5839;-1.1663,-2.5014,-.2673;.0662,-1.2946,-2.416;-2.3196,-.2342,-1.4322;2.415,-.9526,-.8909;1.3314,1.179,-2.0458;-1.0566,2.2446,-1.1193;.0283,-.0274,.0393;-1.7634,-3.658,-.7726;-2.8534,-3.6441,-.6288;-1.3654,-4.5429,-.2667;-1.576,-3.7613,-1.8453;.8036,-1.4945,-3.601;.171,-1.2681,-4.4642;1.1414,-2.5333,-3.6539;1.6776,-.8356,-3.6403;-3.0392,-.9985,-2.3629;-3.4255,-.3473,-3.1522;-3.8872,-1.5025,-1.8816;-2.4007,-1.7579,-2.8231;3.6053,-1.3593,-1.5355;4.4652,-1.1187,-.9057;3.7108,-.8373,-2.4904;3.5655,-2.4348,-1.7122;1.6319,2.3449,-2.7843;2.6846,2.6074,-2.6515;1.0026,3.1743,-2.4516;1.4247,2.1525,-3.8393;-2.2179,2.9203,-1.5407;-2.3853,3.7971,-.9086;-3.0967,2.2688,-1.4876;-2.0959,3.2363,-2.5809;-.6818,2.0707,.8366;-1.1032,3.4923,1.3578;2.107,.825,-.3182;3.5059,1.4529,-.577;.6784,-.6262,2.2474;1.146,-1.004,3.6991;1.2657,2.3949,.3562;-.0563,1.2099,2.5231;2.3462,.2744,1.4993;-2.3533,.9869,1.0383;-1.2015,-1.2945,2.1845;1.199,-2.2548,1.2178;1.7476,3.7208,.3229;2.7989,3.7261,.0261;1.1627,4.3118,-.3857;1.6393,4.1673,1.3139;-.8674,1.3852,3.6646;-.3215,1.0487,4.5504;-1.1236,2.4431,3.7702;-1.7896,.8011,3.5808;3.0389,1.1152,2.4011;3.2587,.5485,3.3077;3.9664,1.4636,1.939;2.4123,1.9732,2.6598;-3.6494,1.4824,1.1962;-4.243,1.3371,.2813;-4.149,.9838,2.0368;-3.6236,2.5546,1.4048;-1.4622,-2.557,2.7475;-2.5335,-2.7775,2.692;-.9022,-3.3328,2.2169;-1.157,-2.5559,3.7971;2.4501,-2.8187,1.5457;2.5884,-3.7488,.9874;3.2677,-2.1323,1.3004;2.4838,-3.0247,2.619;-3.8255,-1.546,.8027;-1.8352,-.7868,.4054;-4.5409,-.9526,.5513;-4.0406,-2.4168,.4537;/R:/0/N:24,28,56,48,16,68,32,52,12,20,64,60,39,2,4,41,37,72,11,8,9,44,42,6,47,10,43,5,7,46,45,38,1,3,40,36,73/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15,16,17)(20,21,22,23)(24,25,26,27)(28,29,30,31)(33,34,35,36)/CRV:13.1,14.1,15.1,16.1,17.1,18.3,19.1,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,37.6</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.05673775</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.02663952</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.05794261</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.03241068</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.03257816</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.04816714</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">node002.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">2024-01-27T14:24:03.370</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">node002.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">2024-01-27T14:26:08.105</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
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                                 id="a1"
                                 x3="0.74965796"
                                 y3="-2.11093376"
                                 z3="-0.72046026"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.25744361"
                                 y3="-3.50484705"
                                 z3="-1.24176028"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.60659156"
                                 y3="0.57120375"
                                 z3="-2.118564"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.00137972"
                                 y3="0.98548534"
                                 z3="-3.58392913"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.16629323"
                                 y3="-2.50140045"
                                 z3="-0.26731711"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.06618432"
                                 y3="-1.29460988"
                                 z3="-2.41597371"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.31955985"
                                 y3="-0.23417071"
                                 z3="-1.43222873"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.41500197"
                                 y3="-0.95264557"
                                 z3="-0.89091677"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.3314339"
                                 y3="1.1790329"
                                 z3="-2.04577673"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.05658206"
                                 y3="2.24461702"
                                 z3="-1.11934653"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.02830314"
                                 y3="-0.02742552"
                                 z3="0.03933906"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.76328358"
                                 y3="-3.6580219"
                                 z3="-0.77260485"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.85331396"
                                 y3="-3.64419888"
                                 z3="-0.62881544"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.36528735"
                                 y3="-4.54294737"
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                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.57589426"
                                 y3="-3.76127432"
                                 z3="-1.84528817"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.80359342"
                                 y3="-1.49445522"
                                 z3="-3.6010203"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.17093069"
                                 y3="-1.26806735"
                                 z3="-4.46414154"/>
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                                 id="a18"
                                 x3="1.14137079"
                                 y3="-2.53326624"
                                 z3="-3.65402766"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.67751415"
                                 y3="-0.83548158"
                                 z3="-3.64034514"/>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.03922558"
                                 y3="-0.99850477"
                                 z3="-2.36282111"/>
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                                 id="a21"
                                 x3="-3.42556924"
                                 y3="-0.3472915"
                                 z3="-3.15214678"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.88725581"
                                 y3="-1.50250338"
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                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.40080599"
                                 y3="-1.75790978"
                                 z3="-2.8230745"/>
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                                 x3="3.60521842"
                                 y3="-1.35935197"
                                 z3="-1.5355488"/>
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                                 id="a25"
                                 x3="4.4652068"
                                 y3="-1.11875073"
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                                 id="a26"
                                 x3="3.71072014"
                                 y3="-0.83738423"
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                                 id="a27"
                                 x3="3.56541562"
                                 y3="-2.43490853"
                                 z3="-1.71215331"/>
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                                 id="a28"
                                 x3="1.63195855"
                                 y3="2.34488217"
                                 z3="-2.78426011"/>
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                                 id="a29"
                                 x3="2.68464044"
                                 y3="2.60739604"
                                 z3="-2.65137342"/>
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                                 id="a30"
                                 x3="1.00267013"
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                                 z3="-2.4515279"/>
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                                 id="a31"
                                 x3="1.42478912"
                                 y3="2.15252504"
                                 z3="-3.8392346"/>
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                                 x3="-2.21793692"
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                                 id="a33"
                                 x3="-2.38534505"
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                                 id="a34"
                                 x3="-3.09668885"
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                                 x3="-2.09594789"
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                                 x3="-0.681833"
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                                 id="a37"
                                 x3="-1.10322381"
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                                 z3="1.35781884"/>
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                                 id="a38"
                                 x3="2.1069542"
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                                 z3="-0.3182283"/>
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                                 x3="3.50587565"
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                                 id="a40"
                                 x3="0.67839896"
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                                 x3="1.14598897"
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                                 x3="1.26569403"
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                                 x3="-0.05630581"
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                                 x3="-2.35328081"
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                                 x3="-1.20150567"
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                                 id="a47"
                                 x3="1.19898018"
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                                 x3="1.74759977"
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                                 x3="2.79883739"
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                                 id="a50"
                                 x3="1.16259821"
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                                 x3="1.63917553"
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                                 x3="-0.86737296"
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                                 id="a53"
                                 x3="-0.32155996"
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                                 id="a54"
                                 x3="-1.12357942"
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                                 id="a55"
                                 x3="-1.78962732"
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                                 z3="3.5807982"/>
                           <atom elementType="C"
                                 id="a56"
                                 x3="3.03892361"
                                 y3="1.11519022"
                                 z3="2.40109602"/>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.2586898"
                                 y3="0.54851941"
                                 z3="3.30774204"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="3.96640763"
                                 y3="1.46357804"
                                 z3="1.9390693"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="2.41230109"
                                 y3="1.97318944"
                                 z3="2.65986278"/>
                           <atom elementType="C"
                                 id="a60"
                                 x3="-3.64943085"
                                 y3="1.48247119"
                                 z3="1.19620973"/>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-4.24294057"
                                 y3="1.33718215"
                                 z3="0.28126528"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-4.14899461"
                                 y3="0.98390724"
                                 z3="2.03674712"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-3.6234847"
                                 y3="2.55467084"
                                 z3="1.40476559"/>
                           <atom elementType="C"
                                 id="a64"
                                 x3="-1.46222398"
                                 y3="-2.55696695"
                                 z3="2.74751589"/>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-2.53352194"
                                 y3="-2.7775402"
                                 z3="2.69204833"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-0.90222361"
                                 y3="-3.33280103"
                                 z3="2.21689714"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-1.15699536"
                                 y3="-2.55587524"
                                 z3="3.7970698"/>
                           <atom elementType="C"
                                 id="a68"
                                 x3="2.45008814"
                                 y3="-2.81876842"
                                 z3="1.54568843"/>
                           <atom elementType="H"
                                 id="a69"
                                 x3="2.58832773"
                                 y3="-3.74882245"
                                 z3="0.98734031"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="3.26770204"
                                 y3="-2.13234132"
                                 z3="1.30038303"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="2.48385796"
                                 y3="-3.02470389"
                                 z3="2.61896495"/>
                           <atom elementType="O"
                                 id="a72"
                                 x3="-3.82546986"
                                 y3="-1.54601364"
                                 z3="0.80264764"/>
                           <atom elementType="V"
                                 id="a73"
                                 x3="-1.8352224"
                                 y3="-0.78678046"
                                 z3="0.40544989"/>
                           <atom elementType="H"
                                 id="a74"
                                 x3="-4.5408669"
                                 y3="-0.95251829"
                                 z3="0.55122024"/>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-4.04060115"
                                 y3="-2.41678452"
                                 z3="0.45370293"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a73" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a73" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a73" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a36 a43" order="S"/>
                           <bond atomRefs2="a36 a45" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a44" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a47" order="S"/>
                           <bond atomRefs2="a40 a46" order="S"/>
                           <bond atomRefs2="a42 a48" order="S"/>
                           <bond atomRefs2="a43 a52" order="S"/>
                           <bond atomRefs2="a44 a56" order="S"/>
                           <bond atomRefs2="a45 a60" order="S"/>
                           <bond atomRefs2="a45 a73" order="S"/>
                           <bond atomRefs2="a46 a73" order="S"/>
                           <bond atomRefs2="a46 a64" order="S"/>
                           <bond atomRefs2="a47 a68" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a60 a62" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a68 a71" order="S"/>
                           <bond atomRefs2="a68 a70" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                           <bond atomRefs2="a72 a74" order="S"/>
                           <bond atomRefs2="a72 a75" order="S"/>
                        </bondArray>
                        <formula concise="C12H38O19V6">
                           <atomArray count="12 38 19 6" elementType="C H O V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">753.7660000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12CH3O.H2O.6O.6V/c12*1-2;;;;;;;;;;;;;/h12*1H3;1H2;;;;;;;;;;;;/rC12H38O19V6/c1-20-32(13)21(2)34(15)24(5)33(20,14)25(6)35(16,22(32)3)27(8)36(17,23(32)4,26(34)7)31(12)37(18,19,28(33)9,29(34)10)30(35)11/h18H2,1-12H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,5;16,6;20,7;24,8;28,9;32,10;48,42;52,43;56,44;60,45;64,46;68,47;72;2;4;11;37;39;41;1;3;36;38;40;73/CRV:12*2.1;;;;;;;;;;;;;/rA:75nVO1VO1O3O3O3O3O3O3O1CHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO1O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHO3VHH/rB:s1;;s3;s1;s1s3;s3;s1;s3;s3;;s5;s12;s12;s12;s6;s16;s16;s16;s7;s20;s20;s20;s8;s24;s24;s24;s9;s28;s28;s28;s10;s32;s32;s32;s10;s36;s8s9;s38;;s40;s36s38;s36s40;s38s40;s36;s40;s1s40;s42;s48;s48;s48;s43;s52;s52;s52;s44;s56;s56;s56;s45;s60;s60;s60;s46;s64;s64;s64;s47;s68;s68;s68;;s5s7s11s45s46s72;s72;s72;/rC:.7497,-2.1109,-.7205;1.2574,-3.5048,-1.2418;-.6066,.5712,-2.1186;-1.0014,.9855,-3.5839;-1.1663,-2.5014,-.2673;.0662,-1.2946,-2.416;-2.3196,-.2342,-1.4322;2.415,-.9526,-.8909;1.3314,1.179,-2.0458;-1.0566,2.2446,-1.1193;.0283,-.0274,.0393;-1.7633,-3.658,-.7726;-2.8533,-3.6442,-.6288;-1.3653,-4.5429,-.2668;-1.5759,-3.7613,-1.8453;.8036,-1.4945,-3.601;.1709,-1.2681,-4.4641;1.1414,-2.5333,-3.654;1.6775,-.8355,-3.6403;-3.0392,-.9985,-2.3628;-3.4256,-.3473,-3.1521;-3.8873,-1.5025,-1.8815;-2.4008,-1.7579,-2.8231;3.6052,-1.3594,-1.5355;4.4652,-1.1188,-.9057;3.7107,-.8374,-2.4905;3.5654,-2.4349,-1.7122;1.632,2.3449,-2.7843;2.6846,2.6074,-2.6514;1.0027,3.1743,-2.4515;1.4248,2.1525,-3.8392;-2.2179,2.9202,-1.5407;-2.3853,3.7971,-.9086;-3.0967,2.2687,-1.4876;-2.0959,3.2362,-2.581;-.6818,2.0707,.8366;-1.1032,3.4923,1.3578;2.107,.825,-.3182;3.5059,1.4529,-.577;.6784,-.6262,2.2474;1.146,-1.004,3.6992;1.2657,2.3949,.3562;-.0563,1.2099,2.5231;2.3462,.2744,1.4993;-2.3533,.9869,1.0383;-1.2015,-1.2945,2.1845;1.199,-2.2548,1.2178;1.7476,3.7208,.3229;2.7988,3.7261,.0261;1.1626,4.3118,-.3857;1.6392,4.1673,1.3139;-.8674,1.3852,3.6646;-.3216,1.0488,4.5504;-1.1236,2.4432,3.7702;-1.7896,.8012,3.5808;3.0389,1.1152,2.4011;3.2587,.5485,3.3077;3.9664,1.4636,1.9391;2.4123,1.9732,2.6599;-3.6494,1.4825,1.1962;-4.2429,1.3372,.2813;-4.149,.9839,2.0367;-3.6235,2.5547,1.4048;-1.4622,-2.557,2.7475;-2.5335,-2.7775,2.692;-.9022,-3.3328,2.2169;-1.157,-2.5559,3.7971;2.4501,-2.8188,1.5457;2.5883,-3.7488,.9873;3.2677,-2.1323,1.3004;2.4839,-3.0247,2.619;-3.8255,-1.546,.8026;-1.8352,-.7868,.4054;-4.5409,-.9525,.5512;-4.0406,-2.4168,.4537;/R:/0/N:24,28,56,48,16,68,32,52,12,20,64,60,39,2,4,41,37,72,11,8,9,44,42,6,47,10,43,5,7,46,45,38,1,3,40,36,73/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15,16,17)(20,21,22,23)(24,25,26,27)(28,29,30,31)(33,34,35,36)/CRV:13.1,14.1,15.1,16.1,17.1,18.3,19.1,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,37.6</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.05673473</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.02664012</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.05795098</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.03240801</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.03257869</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.04817456</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">2024-01-27T14:26:10.419</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.05673775</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.02663952</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.05794261</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.03241068</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.03257816</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.04816714</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2024-01-27T14:28:55.309</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                        x3="2.34623315"
                        y3="0.27435165"
                        z3="1.49932729"/>
                  <atom elementType="O"
                        id="a45"
                        x3="-2.35327938"
                        y3="0.98691812"
                        z3="1.038347"/>
                  <atom elementType="O"
                        id="a46"
                        x3="-1.20150026"
                        y3="-1.2944587"
                        z3="2.18449983"/>
                  <atom elementType="O"
                        id="a47"
                        x3="1.19897622"
                        y3="-2.25481388"
                        z3="1.21781282"/>
                  <atom elementType="C"
                        id="a48"
                        x3="1.74764541"
                        y3="3.7207777"
                        z3="0.32288292"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.7988721"
                        y3="3.72607046"
                        z3="0.02605128"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.16265404"
                        y3="4.31181465"
                        z3="-0.38570193"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.63926653"
                        y3="4.16728724"
                        z3="1.31391971"/>
                  <atom elementType="C"
                        id="a52"
                        x3="-0.86735421"
                        y3="1.38517422"
                        z3="3.66464124"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.32153346"
                        y3="1.0487124"
                        z3="4.55040151"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.1235656"
                        y3="2.44313392"
                        z3="3.77020107"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.78960435"
                        y3="0.80111159"
                        z3="3.58080653"/>
                  <atom elementType="C"
                        id="a56"
                        x3="3.03892523"
                        y3="1.11518705"
                        z3="2.40107369"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.258703"
                        y3="0.54851711"
                        z3="3.30771845"/>
                  <atom elementType="H"
                        id="a58"
                        x3="3.96640378"
                        y3="1.46358282"
                        z3="1.93903835"/>
                  <atom elementType="H"
                        id="a59"
                        x3="2.41230235"
                        y3="1.97318644"
                        z3="2.6598465"/>
                  <atom elementType="C"
                        id="a60"
                        x3="-3.64944676"
                        y3="1.48241338"
                        z3="1.19621992"/>
                  <atom elementType="H"
                        id="a61"
                        x3="-4.24296124"
                        y3="1.33710523"
                        z3="0.281283"/>
                  <atom elementType="H"
                        id="a62"
                        x3="-4.14897468"
                        y3="0.98380443"
                        z3="2.03675329"/>
                  <atom elementType="H"
                        id="a63"
                        x3="-3.62355345"
                        y3="2.55461019"
                        z3="1.4047915"/>
                  <atom elementType="C"
                        id="a64"
                        x3="-1.46224144"
                        y3="-2.55696176"
                        z3="2.74749455"/>
                  <atom elementType="H"
                        id="a65"
                        x3="-2.53354314"
                        y3="-2.77751422"
                        z3="2.69200779"/>
                  <atom elementType="H"
                        id="a66"
                        x3="-0.90224832"
                        y3="-3.33280839"
                        z3="2.21688546"/>
                  <atom elementType="H"
                        id="a67"
                        x3="-1.15703234"
                        y3="-2.55587838"
                        z3="3.79705452"/>
                  <atom elementType="C"
                        id="a68"
                        x3="2.45008168"
                        y3="-2.81874677"
                        z3="1.54572049"/>
                  <atom elementType="H"
                        id="a69"
                        x3="2.58835237"
                        y3="-3.74880212"
                        z3="0.98738237"/>
                  <atom elementType="H"
                        id="a70"
                        x3="3.26769655"
                        y3="-2.1323149"
                        z3="1.30042748"/>
                  <atom elementType="H"
                        id="a71"
                        x3="2.48381582"
                        y3="-3.0246689"
                        z3="2.61900037"/>
                  <atom elementType="O"
                        id="a72"
                        x3="-3.82548631"
                        y3="-1.54603359"
                        z3="0.80267377"/>
                  <atom elementType="V"
                        id="a73"
                        x3="-1.83522779"
                        y3="-0.78677149"
                        z3="0.40544143"/>
                  <atom elementType="H"
                        id="a74"
                        x3="-4.54089746"
                        y3="-0.95255172"
                        z3="0.55125354"/>
                  <atom elementType="H"
                        id="a75"
                        x3="-4.04059128"
                        y3="-2.41680901"
                        z3="0.4537222"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a73" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a73" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a73" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a42 a48" order="S"/>
                  <bond atomRefs2="a43 a52" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a73" order="S"/>
                  <bond atomRefs2="a46 a73" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a47 a68" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a72 a75" order="S"/>
               </bondArray>
               <formula concise="C12H38O19V6">
                  <atomArray count="12 38 19 6" elementType="C H O V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">753.7660000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/12CH3O.H2O.6O.6V/c12*1-2;;;;;;;;;;;;;/h12*1H3;1H2;;;;;;;;;;;;/rC12H38O19V6/c1-20-32(13)21(2)34(15)24(5)33(20,14)25(6)35(16,22(32)3)27(8)36(17,23(32)4,26(34)7)31(12)37(18,19,28(33)9,29(34)10)30(35)11/h18H2,1-12H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,5;16,6;20,7;24,8;28,9;32,10;48,42;52,43;56,44;60,45;64,46;68,47;72;2;4;11;37;39;41;1;3;36;38;40;73/CRV:12*2.1;;;;;;;;;;;;;/rA:75nVO1VO1O3O3O3O3O3O3O1CHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO1O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHO3VHH/rB:s1;;s3;s1;s1s3;s3;s1;s3;s3;;s5;s12;s12;s12;s6;s16;s16;s16;s7;s20;s20;s20;s8;s24;s24;s24;s9;s28;s28;s28;s10;s32;s32;s32;s10;s36;s8s9;s38;;s40;s36s38;s36s40;s38s40;s36;s40;s1s40;s42;s48;s48;s48;s43;s52;s52;s52;s44;s56;s56;s56;s45;s60;s60;s60;s46;s64;s64;s64;s47;s68;s68;s68;;s5s7s11s45s46s72;s72;s72;/rC:.7497,-2.1109,-.7205;1.2574,-3.5048,-1.2418;-.6066,.5712,-2.1186;-1.0014,.9855,-3.5839;-1.1663,-2.5014,-.2673;.0662,-1.2946,-2.416;-2.3196,-.2342,-1.4322;2.415,-.9526,-.8909;1.3314,1.179,-2.0458;-1.0566,2.2446,-1.1193;.0283,-.0274,.0393;-1.7634,-3.658,-.7726;-2.8534,-3.6441,-.6288;-1.3654,-4.5429,-.2667;-1.576,-3.7613,-1.8453;.8036,-1.4945,-3.601;.171,-1.2681,-4.4642;1.1414,-2.5333,-3.6539;1.6776,-.8356,-3.6403;-3.0392,-.9985,-2.3629;-3.4255,-.3473,-3.1522;-3.8872,-1.5025,-1.8816;-2.4007,-1.7579,-2.8231;3.6053,-1.3593,-1.5355;4.4652,-1.1187,-.9057;3.7108,-.8373,-2.4904;3.5655,-2.4348,-1.7122;1.6319,2.3449,-2.7843;2.6846,2.6074,-2.6515;1.0026,3.1743,-2.4516;1.4247,2.1525,-3.8393;-2.2179,2.9203,-1.5407;-2.3853,3.7971,-.9086;-3.0967,2.2688,-1.4876;-2.0959,3.2363,-2.5809;-.6818,2.0707,.8366;-1.1032,3.4923,1.3578;2.107,.825,-.3182;3.5059,1.4529,-.577;.6784,-.6262,2.2474;1.146,-1.004,3.6991;1.2657,2.3949,.3562;-.0563,1.2099,2.5231;2.3462,.2744,1.4993;-2.3533,.9869,1.0383;-1.2015,-1.2945,2.1845;1.199,-2.2548,1.2178;1.7476,3.7208,.3229;2.7989,3.7261,.0261;1.1627,4.3118,-.3857;1.6393,4.1673,1.3139;-.8674,1.3852,3.6646;-.3215,1.0487,4.5504;-1.1236,2.4431,3.7702;-1.7896,.8011,3.5808;3.0389,1.1152,2.4011;3.2587,.5485,3.3077;3.9664,1.4636,1.939;2.4123,1.9732,2.6598;-3.6494,1.4824,1.1962;-4.243,1.3371,.2813;-4.149,.9838,2.0368;-3.6236,2.5546,1.4048;-1.4622,-2.557,2.7475;-2.5335,-2.7775,2.692;-.9022,-3.3328,2.2169;-1.157,-2.5559,3.7971;2.4501,-2.8187,1.5457;2.5884,-3.7488,.9874;3.2677,-2.1323,1.3004;2.4838,-3.0247,2.619;-3.8255,-1.546,.8027;-1.8352,-.7868,.4054;-4.5409,-.9526,.5513;-4.0406,-2.4168,.4537;/R:/0/N:24,28,56,48,16,68,32,52,12,20,64,60,39,2,4,41,37,72,11,8,9,44,42,6,47,10,43,5,7,46,45,38,1,3,40,36,73/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15,16,17)(20,21,22,23)(24,25,26,27)(28,29,30,31)(33,34,35,36)/CRV:13.1,14.1,15.1,16.1,17.1,18.3,19.1,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,37.6</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">1459</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">203</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1459</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">203</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">0.0000009</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">0.0000212</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">0.0000089</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">0.0001717</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">0.0000961</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">1459</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">203</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1459</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">203</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">10842.522382176</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.121656747</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">199a|200a|201a|202a|203a|204a|205a|206a|207a|208a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.24004 -0.22878 -0.22213 -0.21927 -0.21207 -0.11912 -0.08887 -0.08517 -0.07011 -0.03938</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-6.5320 -6.2255 -6.0446 -5.9666 -5.7707 -3.2413 -2.4183 -2.3175 -1.9078 -1.0715</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">193a|194a|195a|196a|197a|198a|199a|200a|201a|202a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.28631 -0.28050 -0.27983 -0.27575 -0.27498 -0.11257 -0.08750 -0.08350 -0.03094 -0.03002</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-7.7909 -7.6330 -7.6145 -7.5036 -7.4827 -3.0631 -2.3809 -2.2723 -0.8419 -0.8169</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">12.06762951</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">400.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-400.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">6.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">12.964274 -14.886455 -1.922181 -13.031263 12.405958 -0.625306 19.266855 -19.568784 -0.301930</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">5.1947</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-201.746727</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">46.089788</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">5094.363549 -5271.905749 -177.542201 4962.398903 -5170.669867 -208.270965 4821.299041 -5040.726056 -219.427015 59.562783 -45.003807 14.558976 -33.417555 28.356969 -5.060586 22.413975 -22.500676 -0.086700</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">1459</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">203</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1459</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">203</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">0.0000009</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">0.0000212</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">0.0000089</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">0.0001717</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">0.0000961</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">1459</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">203</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1459</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">203</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">10842.522382176</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.121656747</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">199a|200a|201a|202a|203a|204a|205a|206a|207a|208a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.24004 -0.22878 -0.22213 -0.21927 -0.21207 -0.11912 -0.08887 -0.08517 -0.07011 -0.03938</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-6.5320 -6.2255 -6.0446 -5.9666 -5.7707 -3.2413 -2.4183 -2.3175 -1.9078 -1.0715</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">193a|194a|195a|196a|197a|198a|199a|200a|201a|202a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.28631 -0.28050 -0.27983 -0.27575 -0.27498 -0.11257 -0.08750 -0.08350 -0.03094 -0.03002</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-7.7909 -7.6330 -7.6145 -7.5036 -7.4827 -3.0631 -2.3809 -2.2723 -0.8419 -0.8169</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">12.06762951</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">400.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-400.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">6.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">12.964274 -14.886455 -1.922181 -13.031263 12.405958 -0.625306 19.266855 -19.568784 -0.301930</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">5.1947</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-201.746727</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">46.089788</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">5094.363549 -5271.905749 -177.542201 4962.398903 -5170.669867 -208.270965 4821.299041 -5040.726056 -219.427015 59.562783 -45.003807 14.558976 -33.417555 28.356969 -5.060586 22.413975 -22.500676 -0.086700</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">1-203</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">1-197</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
