<?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">node040.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">2023-10-23T14:03:26.558</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="0.77827065"
                        y3="-2.11297974"
                        z3="-0.61248609"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.25024527"
                        y3="-3.54387168"
                        z3="-1.1187476"/>
                  <atom elementType="V"
                        id="a3"
                        x3="-0.54108415"
                        y3="0.54188796"
                        z3="-1.99615519"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.95888514"
                        y3="0.94720184"
                        z3="-3.47687748"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.13087651"
                        y3="-2.53732517"
                        z3="-0.16689868"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.05312416"
                        y3="-1.3514272"
                        z3="-2.32936755"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.30286432"
                        y3="-0.18275155"
                        z3="-1.3472566"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.47537709"
                        y3="-1.07712561"
                        z3="-0.78865255"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.39200167"
                        y3="1.10042511"
                        z3="-2.03996029"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.96478189"
                        y3="2.27012129"
                        z3="-1.05700296"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.05374977"
                        y3="-0.03133142"
                        z3="0.11045801"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.76035562"
                        y3="-3.54864926"
                        z3="-0.88811433"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.82538724"
                        y3="-3.58508162"
                        z3="-0.62971026"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.29461608"
                        y3="-4.51430458"
                        z3="-0.65087245"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.66492429"
                        y3="-3.39427294"
                        z3="-1.97025699"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.64451615"
                        y3="-1.61722514"
                        z3="-3.56440538"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.10847589"
                        y3="-1.52867634"
                        z3="-4.35908019"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.06164546"
                        y3="-2.63156176"
                        z3="-3.56806797"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.4480076"
                        y3="-0.90663461"
                        z3="-3.792352"/>
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                        id="a20"
                        x3="-3.09359144"
                        y3="-0.83973674"
                        z3="-2.29047707"/>
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                        id="a21"
                        x3="-3.46519133"
                        y3="-0.11472773"
                        z3="-3.02703229"/>
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                        id="a22"
                        x3="-3.94304081"
                        y3="-1.32381302"
                        z3="-1.79352004"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.52566129"
                        y3="-1.60225694"
                        z3="-2.83663244"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.43388378"
                        y3="-1.31852783"
                        z3="-1.77001499"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.43192951"
                        y3="-1.09134078"
                        z3="-1.37255112"/>
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                        id="a26"
                        x3="3.27841248"
                        y3="-0.68511731"
                        z3="-2.65221098"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.39603348"
                        y3="-2.3698663"
                        z3="-2.0793956"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.7061141"
                        y3="2.21268901"
                        z3="-2.82115593"/>
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                        id="a29"
                        x3="2.7459725"
                        y3="2.51255485"
                        z3="-2.64315332"/>
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                        id="a30"
                        x3="1.05239966"
                        y3="3.06438649"
                        z3="-2.59829418"/>
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                        id="a31"
                        x3="1.57349754"
                        y3="1.96518007"
                        z3="-3.88294472"/>
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                        id="a32"
                        x3="-2.04805075"
                        y3="3.00046389"
                        z3="-1.54622319"/>
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                        id="a33"
                        x3="-2.27792659"
                        y3="3.82895999"
                        z3="-0.86537126"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.94327401"
                        y3="2.3766407"
                        z3="-1.65475331"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.8029178"
                        y3="3.40037046"
                        z3="-2.53934624"/>
                  <atom elementType="V"
                        id="a36"
                        x3="-0.64748804"
                        y3="2.02910152"
                        z3="0.9159613"/>
                  <atom elementType="O"
                        id="a37"
                        x3="-1.11368177"
                        y3="3.45212942"
                        z3="1.44905"/>
                  <atom elementType="V"
                        id="a38"
                        x3="2.18760256"
                        y3="0.82254898"
                        z3="-0.21183645"/>
                  <atom elementType="O"
                        id="a39"
                        x3="3.65205603"
                        y3="1.39182142"
                        z3="-0.45261796"/>
                  <atom elementType="V"
                        id="a40"
                        x3="0.68055435"
                        y3="-0.63503972"
                        z3="2.33160567"/>
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                        id="a41"
                        x3="1.09725179"
                        y3="-1.03855226"
                        z3="3.80913796"/>
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                        id="a42"
                        x3="1.27267473"
                        y3="2.44341742"
                        z3="0.50925203"/>
                  <atom elementType="O"
                        id="a43"
                        x3="-0.07270293"
                        y3="1.1917715"
                        z3="2.64265982"/>
                  <atom elementType="O"
                        id="a44"
                        x3="2.36271112"
                        y3="0.24182906"
                        z3="1.69740931"/>
                  <atom elementType="O"
                        id="a45"
                        x3="-2.33400418"
                        y3="0.98254347"
                        z3="1.12868714"/>
                  <atom elementType="O"
                        id="a46"
                        x3="-1.1968339"
                        y3="-1.32335711"
                        z3="2.27551192"/>
                  <atom elementType="O"
                        id="a47"
                        x3="1.23989005"
                        y3="-2.27324904"
                        z3="1.32999331"/>
                  <atom elementType="C"
                        id="a48"
                        x3="1.58693801"
                        y3="3.74568619"
                        z3="0.12751133"/>
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                        id="a49"
                        x3="2.63465312"
                        y3="3.79961429"
                        z3="-0.19147719"/>
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                        id="a50"
                        x3="0.9491642"
                        y3="4.09122846"
                        z3="-0.69553505"/>
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                        id="a51"
                        x3="1.42858588"
                        y3="4.42540957"
                        z3="0.97519437"/>
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                        id="a52"
                        x3="-0.93951956"
                        y3="1.32993619"
                        z3="3.73437195"/>
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                        id="a53"
                        x3="-0.43948847"
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                        z3="4.641462"/>
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                        id="a54"
                        x3="-1.20688494"
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                        id="a55"
                        x3="-1.85665333"
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                        id="a57"
                        x3="3.13947417"
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                        id="a59"
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                        x3="-1.40334558"
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                        id="a65"
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                        x3="-0.88372544"
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                        z3="2.19732427"/>
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                        id="a67"
                        x3="-1.01909189"
                        y3="-2.6489775"
                        z3="3.82148143"/>
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                        id="a71"
                        x3="2.56391896"
                        y3="-2.97272051"
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                        x3="-3.51316012"
                        y3="-1.48578484"
                        z3="0.78376049"/>
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                        id="a73"
                        x3="-2.05736967"
                        y3="-0.90669979"
                        z3="0.5152277"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" 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 a20" order="S"/>
                  <bond atomRefs2="a7 a73" 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="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" 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 a37" order="S"/>
                  <bond atomRefs2="a36 a45" 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 a41" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a44" 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 a49" order="S"/>
                  <bond atomRefs2="a48 a51" 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 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a66" 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"/>
               </bondArray>
               <formula concise="C12H36O19V6">
                  <atomArray count="12 36 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.7O.6V/c12*1-2;;;;;;;;;;;;;/h12*1H3;;;;;;;;;;;;;/rC12H36O18V6.O/c1-19-31(13)20(2)33(15)22(4)32(19,14)23(5)34(16,21(31)3)28(10)35(17,24(31)6,26(33)8)30(12)36(18,25(32)7,27(33)9)29(34)11;/h1-12H3;">
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            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="dispersion">
                  <scalar dataType="xsd:string" dictRef="t:correction">disp3</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="120" startLine="120">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="4">v o c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">6 19 12 36</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="1489" startLine="1489">
                     <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="2046" startLine="2046">
                     <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 36</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="3415" startLine="3415">
                     <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">node040.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">node040.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">1 Jul 2018 at 20:38:15</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-10-23T14:05:29.849</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
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                                 z3="-1.11870732"/>
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                                 z3="-1.99614695"/>
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                                 z3="-3.47685914"/>
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                                 y3="-1.35142305"
                                 z3="-2.32938289"/>
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                                 y3="-0.18274105"
                                 z3="-1.34723922"/>
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                                 x3="-2.05736967"
                                 y3="-0.90669979"
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                           <bond atomRefs2="a1 a47" order="S"/>
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                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
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                           <bond atomRefs2="a5 a73" order="S"/>
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                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a73" 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="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a26" 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 a37" order="S"/>
                           <bond atomRefs2="a36 a45" 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 a41" order="S"/>
                           <bond atomRefs2="a40 a47" order="S"/>
                           <bond atomRefs2="a40 a44" 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 a49" order="S"/>
                           <bond atomRefs2="a48 a51" 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 a58" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a60 a62" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a64 a66" 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"/>
                        </bondArray>
                        <formula concise="C12H36O19V6">
                           <atomArray count="12 36 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.7O.6V/c12*1-2;;;;;;;;;;;;;/h12*1H3;;;;;;;;;;;;;/rC12H36O18V6.O/c1-19-31(13)20(2)33(15)22(4)32(19,14)23(5)34(16,21(31)3)28(10)35(17,24(31)6,26(33)8)30(12)36(18,25(32)7,27(33)9)29(34)11;/h1-12H3;">
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                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.09492861</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.05327306</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.18617711</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.08783343</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.04665760</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.16103990</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">node040.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">9 Jul 2018 at 10:31:25</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-10-23T14:03:26.558</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">node040.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">1 Jul 2018 at 20:38:15</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-10-23T14:05:29.849</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
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                                 y3="-3.54387986"
                                 z3="-1.11870732"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.54107172"
                                 y3="0.54189109"
                                 z3="-1.99614695"/>
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                                 x3="-0.95890091"
                                 y3="0.94721881"
                                 z3="-3.47685914"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.13088941"
                                 y3="-2.53732361"
                                 z3="-0.16692364"/>
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                                 x3="0.05311345"
                                 y3="-1.35142305"
                                 z3="-2.32938289"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.30285262"
                                 y3="-0.18274105"
                                 z3="-1.34723922"/>
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                                 y3="-1.07712952"
                                 z3="-0.78866573"/>
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                                 x3="-1.40332119"
                                 y3="-2.60788427"
                                 z3="2.79495233"/>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-2.47688412"
                                 y3="-2.83298573"
                                 z3="2.79210361"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-0.88374366"
                                 y3="-3.36445642"
                                 z3="2.1972567"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-1.01900876"
                                 y3="-2.64906962"
                                 z3="3.82144277"/>
                           <atom elementType="C"
                                 id="a68"
                                 x3="2.50325113"
                                 y3="-2.79215529"
                                 z3="1.64146626"/>
                           <atom elementType="H"
                                 id="a69"
                                 x3="2.65289315"
                                 y3="-3.7341127"
                                 z3="1.09966156"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="3.29814619"
                                 y3="-2.09381083"
                                 z3="1.35884027"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="2.5640084"
                                 y3="-2.97259403"
                                 z3="2.72169581"/>
                           <atom elementType="O"
                                 id="a72"
                                 x3="-3.51316421"
                                 y3="-1.48577537"
                                 z3="0.78381381"/>
                           <atom elementType="V"
                                 id="a73"
                                 x3="-2.05737522"
                                 y3="-0.90670376"
                                 z3="0.51524258"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" 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 a20" order="S"/>
                           <bond atomRefs2="a7 a73" 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="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a26" 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 a37" order="S"/>
                           <bond atomRefs2="a36 a45" 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 a41" order="S"/>
                           <bond atomRefs2="a40 a47" order="S"/>
                           <bond atomRefs2="a40 a44" 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 a49" order="S"/>
                           <bond atomRefs2="a48 a51" 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 a58" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a60 a62" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a64 a66" 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"/>
                        </bondArray>
                        <formula concise="C12H36O19V6">
                           <atomArray count="12 36 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.7O.6V/c12*1-2;;;;;;;;;;;;;/h12*1H3;;;;;;;;;;;;;/rC12H36O18V6.O/c1-19-31(13)20(2)33(15)22(4)32(19,14)23(5)34(16,21(31)3)28(10)35(17,24(31)6,26(33)8)30(12)36(18,25(32)7,27(33)9)29(34)11;/h1-12H3;">
                           <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;2;4;11;37;39;41;72;1;3;36;38;40;73/CRV:12*2.1;;;;;;;;;;;;;/rA:73nVO1VO1O3O3O3O3O3O3O0CHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO1O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHO1V/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;;s5s7s45s46s72;/rC:.7783,-2.113,-.6125;1.2503,-3.5439,-1.1187;-.5411,.5419,-1.9961;-.9589,.9472,-3.4769;-1.1309,-2.5373,-.1669;.0531,-1.3514,-2.3294;-2.3029,-.1827,-1.3472;2.4754,-1.0771,-.7887;1.392,1.1004,-2.04;-.9648,2.2701,-1.057;.0538,-.0313,.1104;-1.7604,-3.5487,-.8881;-2.8254,-3.5851,-.6296;-1.2947,-4.5143,-.6508;-1.665,-3.3943,-1.9702;.6444,-1.6173,-3.5644;-.1086,-1.5289,-4.3591;1.0617,-2.6316,-3.5681;1.4478,-.9066,-3.7925;-3.0936,-.8397,-2.2904;-3.4654,-.1147,-3.0269;-3.943,-1.3239,-1.7934;-2.5257,-1.6021,-2.8367;3.4339,-1.3185,-1.77;4.4319,-1.0913,-1.3725;3.2784,-.6851,-2.6522;3.396,-2.3698,-2.0794;1.7062,2.2127,-2.8211;2.7461,2.5126,-2.643;1.0525,3.0644,-2.5984;1.5738,1.9651,-3.8829;-2.048,3.0005,-1.5462;-2.278,3.8289,-.8653;-2.9432,2.3766,-1.6549;-1.8028,3.4005,-2.5393;-.6475,2.0291,.916;-1.1137,3.4521,1.4491;2.1876,.8225,-.2118;3.6521,1.3918,-.4526;.6806,-.6351,2.3316;1.0975,-1.0385,3.8091;1.2727,2.4434,.5092;-.0727,1.1917,2.6427;2.3627,.2419,1.6974;-2.334,.9826,1.1287;-1.1968,-1.3234,2.2755;1.2399,-2.2732,1.33;1.587,3.7457,.1275;2.6347,3.7996,-.1915;.9492,4.0912,-.6956;1.4286,4.4254,.9751;-.9396,1.3299,3.7344;-.4396,.9689,4.6414;-1.2069,2.387,3.8547;-1.8567,.7498,3.5869;2.9648,1.1454,2.5826;3.1393,.6477,3.5444;3.9197,1.4842,2.1624;2.3256,2.0185,2.752;-3.6088,1.5278,.9958;-3.9945,1.4116,-.0247;-4.3023,1.0097,1.6713;-3.587,2.5953,1.2454;-1.4033,-2.6079,2.795;-2.4769,-2.833,2.7921;-.8837,-3.3645,2.1973;-1.019,-2.6491,3.8214;2.5033,-2.7922,1.6415;2.6529,-3.7341,1.0997;3.2981,-2.0938,1.3588;2.564,-2.9726,2.7217;-3.5132,-1.4858,.7838;-2.0574,-.9067,.5152;/R:/0/N:12,16,68,20,64,24,60,28,32,56,52,48,2,72,4,41,39,37,5,6,47,7,46,8,45,9,10,44,43,42,1,73,3,40,38,36;11/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24,25,26,27,28,29,30)(31,32,33,34,35,36);/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.09493709</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.05327283</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.18618007</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.08784131</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.04665731</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.16104255</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="ridft">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">ridft</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-10-23T14:05:31.986</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.09492861</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.05327306</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.18617711</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.08783343</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.04665760</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.16103990</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2023-10-23T14:08:10.983</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="15987">-0.0990690773 -0.0612499873 -0.0175342913 0.0192514862 0.0692731736 0.0138405160 -0.0128452768 -0.0163552651 0.0056020969 0.0020331581 -0.0191046776 0.0067755972 0.0390995585 -0.0101504129 -0.0189886279 0.0303836656 -0.0328600646 -0.0065226263 0.0377547225 -0.0200625174 0.0129577816 0.0078992341 0.0128232791 0.0013272324 -0.0062912843 -0.0011956013 -0.0044380980 0.0142520628 0.0590475051 0.0167681619 0.0232484445 -0.0476667894 0.0434230220 0.0087952326 -0.0027343964 -0.0011642149 0.0107753962 0.0138664899 -0.0084690214 -0.0065669988 -0.0029465433 -0.0041750113 0.0057575528 0.0101377239 0.0190351208 -0.0014214290 -0.0118288083 0.0021230765 -0.0165404376 -0.0133803627 -0.0135766476 0.0124028733 -0.0026913415 -0.0126379522 -0.0201737138 0.0080923395 -0.0113200458 -0.0324550861 0.0112250187 0.0206010401 0.0300886686 0.0019461323 -0.0047047598 0.0064727085 -0.0128771521 -0.0125155765 0.0395386674 -0.0296973482 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                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a44" 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 a49" order="S"/>
                  <bond atomRefs2="a48 a51" 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 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a66" 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"/>
               </bondArray>
               <formula concise="C12H36O19V6">
                  <atomArray count="12 36 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.7O.6V/c12*1-2;;;;;;;;;;;;;/h12*1H3;;;;;;;;;;;;;/rC12H36O18V6.O/c1-19-31(13)20(2)33(15)22(4)32(19,14)23(5)34(16,21(31)3)28(10)35(17,24(31)6,26(33)8)30(12)36(18,25(32)7,27(33)9)29(34)11;/h1-12H3;">
                  <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;2;4;11;37;39;41;72;1;3;36;38;40;73/CRV:12*2.1;;;;;;;;;;;;;/rA:73nVO1VO1O3O3O3O3O3O3O0CHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO1O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHO1V/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;;s5s7s45s46s72;/rC:.7783,-2.113,-.6125;1.2502,-3.5439,-1.1187;-.5411,.5419,-1.9962;-.9589,.9472,-3.4769;-1.1309,-2.5373,-.1669;.0531,-1.3514,-2.3294;-2.3029,-.1828,-1.3473;2.4754,-1.0771,-.7887;1.392,1.1004,-2.04;-.9648,2.2701,-1.057;.0537,-.0313,.1105;-1.7604,-3.5486,-.8881;-2.8254,-3.5851,-.6297;-1.2946,-4.5143,-.6509;-1.6649,-3.3943,-1.9703;.6445,-1.6172,-3.5644;-.1085,-1.5287,-4.3591;1.0616,-2.6316,-3.5681;1.448,-.9066,-3.7924;-3.0936,-.8397,-2.2905;-3.4652,-.1147,-3.027;-3.943,-1.3238,-1.7935;-2.5257,-1.6023,-2.8366;3.4339,-1.3185,-1.77;4.4319,-1.0913,-1.3726;3.2784,-.6851,-2.6522;3.396,-2.3699,-2.0794;1.7061,2.2127,-2.8212;2.746,2.5126,-2.6432;1.0524,3.0644,-2.5983;1.5735,1.9652,-3.8829;-2.0481,3.0005,-1.5462;-2.2779,3.829,-.8654;-2.9433,2.3766,-1.6548;-1.8029,3.4004,-2.5393;-.6475,2.0291,.916;-1.1137,3.4521,1.449;2.1876,.8225,-.2118;3.6521,1.3918,-.4526;.6806,-.635,2.3316;1.0973,-1.0386,3.8091;1.2727,2.4434,.5093;-.0727,1.1918,2.6427;2.3627,.2418,1.6974;-2.334,.9825,1.1287;-1.1968,-1.3234,2.2755;1.2399,-2.2732,1.33;1.5869,3.7457,.1275;2.6347,3.7996,-.1915;.9492,4.0912,-.6955;1.4286,4.4254,.9752;-.9395,1.3299,3.7344;-.4395,.969,4.6415;-1.2069,2.387,3.8547;-1.8567,.7498,3.5869;2.9649,1.1454,2.5826;3.1395,.6477,3.5444;3.9198,1.4842,2.1623;2.3257,2.0184,2.752;-3.6088,1.5278,.9957;-3.9944,1.4116,-.0247;-4.3023,1.0097,1.6713;-3.587,2.5953,1.2454;-1.4033,-2.6078,2.795;-2.4769,-2.8329,2.7921;-.8837,-3.3644,2.1973;-1.0191,-2.649,3.8215;2.5032,-2.7922,1.6415;2.6528,-3.7341,1.0996;3.2981,-2.0939,1.3589;2.5639,-2.9727,2.7217;-3.5132,-1.4858,.7838;-2.0574,-.9067,.5152;/R:/0/N:12,16,68,20,64,24,60,28,32,56,52,48,2,72,4,41,39,37,5,6,47,7,46,8,45,9,10,44,43,42,1,73,3,40,38,36;11/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24,25,26,27,28,29,30)(31,32,33,34,35,36);/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3;</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">1447</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">203</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1447</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">0.0000005</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">0.0000645</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">0.0000177</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">0.0004518</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">0.0000872</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">1447</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">203</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1447</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">10717.616223799</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.119426744</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">-0.01223 -0.00602 -0.00598 -0.00487 0.01532 0.17293 0.17458 0.17466 0.18007 0.18019</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-0.3328 -0.1638 -0.1627 -0.1324 0.4169 4.7057 4.7505 4.7527 4.8999 4.9031</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">-0.06312 -0.06306 -0.06040 -0.05645 -0.05630 0.19186 0.19459 0.19468 0.19933 0.20059</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-1.7177 -1.7159 -1.6435 -1.5362 -1.5321 5.2209 5.2952 5.2974 5.4242 5.4583</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">12.08118364</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">398.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-400.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">6.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">34.957704 -35.345503 -0.387799 -18.569725 18.862609 0.292884 64.093879 -65.166500 -1.072622</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">2.9931</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-256.474175</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">1.920819</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">4930.330173 -5186.360683 -256.030509 4932.649915 -5188.593561 -255.943645 4917.520237 -5174.968606 -257.448370 2.127504 -1.985917 0.141587 -2.141378 1.603875 -0.537503 2.957038 -2.501830 0.455208</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">1447</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">203</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1447</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">0.0000005</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">0.0000645</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">0.0000177</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">0.0004518</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">0.0000872</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">1447</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">203</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1447</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">10717.616223799</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.119426744</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">-0.01223 -0.00602 -0.00598 -0.00487 0.01532 0.17293 0.17458 0.17466 0.18007 0.18019</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-0.3328 -0.1638 -0.1627 -0.1324 0.4169 4.7057 4.7505 4.7527 4.8999 4.9031</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">-0.06312 -0.06306 -0.06040 -0.05645 -0.05630 0.19186 0.19459 0.19468 0.19933 0.20059</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-1.7177 -1.7159 -1.6435 -1.5362 -1.5321 5.2209 5.2952 5.2974 5.4242 5.4583</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">12.08118364</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">398.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-400.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">6.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">34.957704 -35.345503 -0.387799 -18.569725 18.862609 0.292884 64.093879 -65.166500 -1.072622</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">2.9931</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-256.474175</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">1.920819</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">4930.330173 -5186.360683 -256.030509 4932.649915 -5188.593561 -255.943645 4917.520237 -5174.968606 -257.448370 2.127504 -1.985917 0.141587 -2.141378 1.603875 -0.537503 2.957038 -2.501830 0.455208</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>
