<?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">node065.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">2024-01-20T06:28:13.434</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="t:atoms">
                  <list cmlx:templateRef="atoms">
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">v</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1,4,37,39,41</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">v</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">2,5-12,38,40,42-48,73</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">ti</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">3</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">ti</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">13,17,21,25,29,33,49,53,57,61,65,69,74</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">14-16,18-20,22-24,26-28,30-32,34-36,50-52,54-56,58-60,62-64,66-68,70-72,</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">uhf</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">pbe0</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m4</scalar>
               </parameter>
               <parameter dictRef="t:ri">
                  <scalar dataType="xsd:string">rij</scalar>
               </parameter>
               <parameter dictRef="t:basis">
                  <list id="turbomole.basis">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">v o ti c h</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="5">def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="5">6s4p4d1f 5s3p2d1f 6s4p4d1f 5s3p2d1f 3s1p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="V"
                        id="a1"
                        x3="-1.13436436"
                        y3="-0.26712572"
                        z3="-2.04692674"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.86494134"
                        y3="-0.41241886"
                        z3="-3.42909391"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="-0.53198708"
                        y3="2.01630866"
                        z3="0.12519418"/>
                  <atom elementType="V"
                        id="a4"
                        x3="1.99387598"
                        y3="0.41924005"
                        z3="-1.1035614"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.33731939"
                        y3="0.70190942"
                        z3="-1.86240549"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.39829984"
                        y3="1.67003658"
                        z3="-1.60772906"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.7263651"
                        y3="0.16319881"
                        z3="-2.62177712"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.18930969"
                        y3="2.23008491"
                        z3="-0.87576533"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.43400988"
                        y3="-2.15713149"
                        z3="-1.6835402"/>
                  <atom elementType="O"
                        id="a10"
                        x3="2.03574907"
                        y3="-1.6084145"
                        z3="-0.86550764"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.58292561"
                        y3="0.50976456"
                        z3="0.79232383"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.09851737"
                        y3="0.01772306"
                        z3="0.06329249"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.18799826"
                        y3="2.49547474"
                        z3="-2.42581513"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.21875321"
                        y3="3.50646069"
                        z3="-2.01102611"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.20631861"
                        y3="2.10206235"
                        z3="-2.49119755"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.76878998"
                        y3="2.53363439"
                        z3="-3.43501842"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.25582345"
                        y3="-0.51567621"
                        z3="-3.73992702"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1024258"
                        y3="0.05073266"
                        z3="-4.13743427"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.48621499"
                        y3="-0.61342701"
                        z3="-4.51039724"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.61430902"
                        y3="-1.51283386"
                        z3="-3.46443811"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.28174282"
                        y3="3.0964725"
                        z3="-1.98485332"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.33502716"
                        y3="3.26230993"
                        z3="-2.22488101"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.80727965"
                        y3="4.05246976"
                        z3="-1.74701121"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.7852425"
                        y3="2.65707272"
                        z3="-2.85441078"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.49709204"
                        y3="-3.20033284"
                        z3="-2.63975247"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.02113198"
                        y3="-4.06041607"
                        z3="-2.21406886"/>
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                        id="a27"
                        x3="0.51026531"
                        y3="-3.51083918"
                        z3="-2.92764638"/>
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                        id="a28"
                        x3="-1.0336543"
                        y3="-2.84524275"
                        z3="-3.52022756"/>
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                        id="a29"
                        x3="3.31101098"
                        y3="-2.13929843"
                        z3="-0.53967996"/>
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                        id="a30"
                        x3="3.28288826"
                        y3="-3.22842777"
                        z3="-0.62822686"/>
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                        id="a31"
                        x3="3.57548822"
                        y3="-1.86217866"
                        z3="0.48335187"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.04778808"
                        y3="-1.72436528"
                        z3="-1.22933004"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.45219712"
                        y3="1.57709888"
                        z3="1.10773199"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.76841987"
                        y3="1.49438085"
                        z3="2.15101056"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.95753655"
                        y3="2.54173842"
                        z3="0.9570483"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.32769976"
                        y3="1.53204058"
                        z3="0.45422199"/>
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                        id="a37"
                        x3="1.14518199"
                        y3="0.09857445"
                        z3="2.10333033"/>
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                        id="a38"
                        x3="1.93045928"
                        y3="0.17834383"
                        z3="3.46038969"/>
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                        id="a39"
                        x3="0.48376685"
                        y3="-2.37383242"
                        z3="-0.03334243"/>
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                        id="a40"
                        x3="0.85163673"
                        y3="-3.87886867"
                        z3="-0.07727589"/>
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                        id="a41"
                        x3="-1.86146782"
                        y3="-0.56705903"
                        z3="1.10329502"/>
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                        x3="-3.37668921"
                        y3="-1.13199651"
                        z3="1.96628576"/>
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                        id="a43"
                        x3="1.3397524"
                        y3="-1.867719"
                        z3="1.61855641"/>
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                        id="a44"
                        x3="-0.69469527"
                        y3="-0.35861027"
                        z3="2.70977574"/>
                  <atom elementType="O"
                        id="a45"
                        x3="-1.13088313"
                        y3="-2.48895963"
                        z3="0.89710036"/>
                  <atom elementType="O"
                        id="a46"
                        x3="0.4713568"
                        y3="1.96820312"
                        z3="1.8129879"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-2.17860028"
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                        z3="1.05947588"/>
                  <atom elementType="O"
                        id="a48"
                        x3="-2.60336562"
                        y3="-0.66255194"
                        z3="-0.76966992"/>
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                        id="a49"
                        x3="1.25019385"
                        y3="-2.7466341"
                        z3="2.72608299"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.43664158"
                        y3="-3.7725761"
                        z3="2.39812912"/>
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                        id="a51"
                        x3="1.99678951"
                        y3="-2.45016187"
                        z3="3.46505402"/>
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                        id="a52"
                        x3="0.25754993"
                        y3="-2.67896086"
                        z3="3.17801924"/>
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                        id="a53"
                        x3="-1.2247366"
                        y3="0.34624596"
                        z3="3.80795055"/>
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                        id="a54"
                        x3="-2.1159877"
                        y3="-0.17527855"
                        z3="4.16948063"/>
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                        id="a55"
                        x3="-0.48181386"
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                        z3="4.60946731"/>
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                        id="a56"
                        x3="-1.50767224"
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                        x3="-1.78274946"
                        y3="-3.61751096"
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                        id="a58"
                        x3="-2.72593806"
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                        x3="-1.14523203"
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                        z3="3.5508437"/>
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                        x3="-3.45207089"
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                        z3="0.33877395"/>
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                        id="a75"
                        x3="-1.15093553"
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                        x3="-0.25853964"
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                        id="a77"
                        x3="-2.01879072"
                        y3="5.43064407"
                        z3="-0.14595356"/>
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                        id="a78"
                        x3="-4.03386092"
                        y3="-0.4810495"
                        z3="2.22480788"/>
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               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a73" order="S"/>
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                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
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                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a42 a78" order="S"/>
                  <bond atomRefs2="a43 a49" order="S"/>
                  <bond atomRefs2="a44 a53" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a47 a65" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
               </bondArray>
               <formula concise="C13H40O19TiV5">
                  <atomArray count="13 40 19 1 5" elementType="C H O Ti V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">762.7022000000005</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="dispersion">
                  <scalar dataType="xsd:string" dictRef="t:correction">disp3</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="120" startLine="120">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">v o ti c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">5 19 1 13 40</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">92 46 92 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">45 31 45 31 6</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="1534" startLine="1534">
                     <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="2092" startLine="2092">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">v o ti c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">5 19 1 13 40</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">92 46 92 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">45 31 45 31 6</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="3506" startLine="3506">
                     <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">node065.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">node065.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">2024-01-20T06:30:26.546</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
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                        <formula convention="iupac:inchi"
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                     </list>
                     <list cmlx:templateRef="centnuclcharge">
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               </module>
               <module cmlx:templateRef="module" id="ridft">
                  <module cmlx:templateRef="program">
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                        <scalar dataType="xsd:string" dictRef="t:module">ridft</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node065.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
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                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
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                  </module>
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                                 id="a63"
                                 x3="-0.29000429"
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                                 id="a64"
                                 x3="1.2482625"
                                 y3="2.73341424"
                                 z3="3.5508437"/>
                           <atom elementType="C"
                                 id="a65"
                                 x3="-3.45207089"
                                 y3="1.9639642"
                                 z3="0.77024256"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-3.39592781"
                                 y3="3.03867143"
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                                 id="a67"
                                 x3="-3.87851358"
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                                 id="a68"
                                 x3="-4.11807351"
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                                 x3="-4.21330019"
                                 y3="-1.85490008"
                                 z3="-0.33334399"/>
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                                 id="a73"
                                 x3="-0.89680839"
                                 y3="3.75175894"
                                 z3="0.17223043"/>
                           <atom elementType="C"
                                 id="a74"
                                 x3="-1.08897919"
                                 y3="5.11258043"
                                 z3="0.33877395"/>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-1.15093553"
                                 y3="5.36341467"
                                 z3="1.40312139"/>
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                                 id="a76"
                                 x3="-0.25853964"
                                 y3="5.67542806"
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                                 id="a77"
                                 x3="-2.01879072"
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                                 z3="-0.14595356"/>
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                                 id="a78"
                                 x3="-4.03386092"
                                 y3="-0.48104949"
                                 z3="2.22480789"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a73" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a46" order="S"/>
                           <bond atomRefs2="a37 a44" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a39 a45" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a48" order="S"/>
                           <bond atomRefs2="a41 a47" order="S"/>
                           <bond atomRefs2="a42 a78" order="S"/>
                           <bond atomRefs2="a43 a49" order="S"/>
                           <bond atomRefs2="a44 a53" order="S"/>
                           <bond atomRefs2="a45 a57" order="S"/>
                           <bond atomRefs2="a46 a61" order="S"/>
                           <bond atomRefs2="a47 a65" order="S"/>
                           <bond atomRefs2="a48 a69" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a74 a77" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                        </bondArray>
                        <formula concise="C13H40O19TiV5">
                           <atomArray count="13 40 19 1 5" elementType="C H O Ti V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">762.7022000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;+1/p-1/rC13H40O19TiV5/c1-19-33-20-38(18,24(33)5)30(11)35(15,22(33)3)25(6)34(14,21(33)2)26(7)36(16,23(33)4,31(38)12)29(10)37(17,27(34)8,28(35)9)32(38)13/h18H,1-13H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,6;17,7;21,8;25,9;29,10;33,11;49,43;53,44;57,45;61,46;65,47;69,48;74,73;42;2;5;12;38;40;3;1;4;37;39;41/CRV:12*2.1;2-1;;;;;;;;;;;;/rA:78nVO1TiVO1O3O3O3O3O3O3OCHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VOO3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHHH/rB:s1;;;s4;s1s3;s1s4;s3s4;s1;s4;s4;s3;s6;s13;s13;s13;s7;s17;s17;s17;s8;s21;s21;s21;s9;s25;s25;s25;s10;s29;s29;s29;s11;s33;s33;s33;s11;s37;s9s10;s39;s12;s41;s37s39;s37s41;s39s41;s3s37;s3s41;s1s41;s43;s49;s49;s49;s44;s53;s53;s53;s45;s57;s57;s57;s46;s61;s61;s61;s47;s65;s65;s65;s48;s69;s69;s69;s3;s73;s74;s74;s74;s42;/rC:-1.1344,-.2671,-2.0469;-1.8649,-.4124,-3.4291;-.532,2.0163,.1252;1.9939,.4192,-1.1036;3.3373,.7019,-1.8624;-1.3983,1.67,-1.6077;.7264,.1632,-2.6218;1.1893,2.2301,-.8758;-.434,-2.1571,-1.6835;2.0357,-1.6084,-.8655;2.5829,.5098,.7923;-.0985,.0177,.0633;-2.188,2.4955,-2.4258;-2.2188,3.5065,-2.011;-3.2063,2.1021,-2.4912;-1.7688,2.5336,-3.435;1.2558,-.5157,-3.7399;2.1024,.0507,-4.1374;.4862,-.6134,-4.5104;1.6143,-1.5128,-3.4644;1.2817,3.0965,-1.9849;2.335,3.2623,-2.2249;.8073,4.0525,-1.747;.7852,2.6571,-2.8544;-.4971,-3.2003,-2.6398;-1.0211,-4.0604,-2.2141;.5103,-3.5108,-2.9276;-1.0337,-2.8452,-3.5202;3.311,-2.1393,-.5397;3.2829,-3.2284,-.6282;3.5755,-1.8622,.4834;4.0478,-1.7244,-1.2293;3.4522,1.5771,1.1077;3.7684,1.4944,2.151;2.9575,2.5417,.957;4.3277,1.532,.4542;1.1452,.0986,2.1033;1.9305,.1783,3.4604;.4838,-2.3738,-.0333;.8516,-3.8789,-.0773;-1.8615,-.5671,1.1033;-3.3767,-1.132,1.9663;1.3398,-1.8677,1.6186;-.6947,-.3586,2.7098;-1.1309,-2.489,.8971;.4714,1.9682,1.813;-2.1786,1.4547,1.0595;-2.6034,-.6626,-.7697;1.2502,-2.7466,2.7261;1.4366,-3.7726,2.3981;1.9968,-2.4502,3.4651;.2575,-2.679,3.178;-1.2247,.3462,3.808;-2.116,-.1753,4.1695;-.4818,.3931,4.6095;-1.5077,1.3651,3.5235;-1.7827,-3.6175,1.4361;-2.7259,-3.7802,.9095;-1.1452,-4.4986,1.3324;-2.0114,-3.4354,2.4877;.6725,3.0562,2.6811;1.2198,3.8533,2.1683;-.29,3.4531,3.0198;1.2483,2.7334,3.5508;-3.4521,1.964,.7702;-3.3959,3.0387,.5698;-3.8785,1.4604,-.1029;-4.1181,1.8132,1.6276;-3.4457,-1.7406,-1.1033;-3.9148,-1.5502,-2.073;-2.8847,-2.6793,-1.1731;-4.2133,-1.8549,-.3333;-.8968,3.7518,.1722;-1.089,5.1126,.3388;-1.1509,5.3634,1.4031;-.2585,5.6754,-.1015;-2.0188,5.4306,-.146;-4.0339,-.481,2.2248;/R:/0/N:74,21,13,61,65,17,33,29,25,49,69,53,57,5,2,38,40,42,73,12,8,6,46,47,7,11,10,9,43,48,44,45,3,4,1,37,39,41/E:(3,4)(6,7)(9,10)(11,12)(15,16)(22,23)(25,26)(28,29)(30,31)(35,36)/CRV:14.1,15.1,16.1,17.1,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.6,38.6</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.09216296</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.03579168</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.06569707</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.12233576</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00391174</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.07114246</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">node065.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">2024-01-20T06:28:13.434</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">node065.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">2024-01-20T06:30:26.546</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
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                                 id="a1"
                                 x3="-1.13438483"
                                 y3="-0.26713186"
                                 z3="-2.04691741"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.86501205"
                                 y3="-0.4123853"
                                 z3="-3.42906203"/>
                           <atom elementType="Ti"
                                 id="a3"
                                 x3="-0.53201436"
                                 y3="2.01631075"
                                 z3="0.12519146"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="1.99388152"
                                 y3="0.41923292"
                                 z3="-1.10355465"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.33731119"
                                 y3="0.70192043"
                                 z3="-1.86241705"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.3983048"
                                 y3="1.6700355"
                                 z3="-1.6077345"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.72634374"
                                 y3="0.16318035"
                                 z3="-2.62175887"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.18929202"
                                 y3="2.23006592"
                                 z3="-0.87577783"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.43400394"
                                 y3="-2.157121"
                                 z3="-1.68352195"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.03575362"
                                 y3="-1.60842225"
                                 z3="-0.86551223"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.58288882"
                                 y3="0.50978827"
                                 z3="0.79232967"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.0985805"
                                 y3="0.01772012"
                                 z3="0.06331874"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.18796655"
                                 y3="2.49551752"
                                 z3="-2.42581192"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.21869838"
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                                 z3="-2.01098286"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.2062995"
                                 y3="2.10214442"
                                 z3="-2.49122941"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.76873247"
                                 y3="2.53370409"
                                 z3="-3.43500233"/>
                           <atom elementType="C"
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                                 x3="1.25581169"
                                 y3="-0.51563786"
                                 z3="-3.73994008"/>
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                                 id="a18"
                                 x3="2.10241342"
                                 y3="0.05079723"
                                 z3="-4.13741512"/>
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                                 id="a19"
                                 x3="0.48620921"
                                 y3="-0.61335141"
                                 z3="-4.51042095"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.61430436"
                                 y3="-1.51280706"
                                 z3="-3.46450008"/>
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                                 x3="1.28176472"
                                 y3="3.09640837"
                                 z3="-1.98489822"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.33506024"
                                 y3="3.26223777"
                                 z3="-2.22488562"/>
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                                 id="a23"
                                 x3="0.80728962"
                                 y3="4.0524177"
                                 z3="-1.74712894"/>
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                                 id="a24"
                                 x3="0.78530542"
                                 y3="2.65696737"
                                 z3="-2.85445836"/>
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                                 x3="-0.49707487"
                                 y3="-3.20034381"
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                                 id="a28"
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                                 x3="3.45220646"
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                                 x3="3.76845027"
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                                 x3="2.95758286"
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                                 x3="1.14512754"
                                 y3="0.09859611"
                                 z3="2.10334265"/>
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                                 id="a38"
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                                 id="a40"
                                 x3="0.85164392"
                                 y3="-3.87882447"
                                 z3="-0.07725291"/>
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                                 id="a41"
                                 x3="-1.86154103"
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                                 x3="-3.37674071"
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                                 x3="1.33972276"
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                                 id="a44"
                                 x3="-0.69473456"
                                 y3="-0.35858653"
                                 z3="2.70979608"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="-1.13090211"
                                 y3="-2.48893907"
                                 z3="0.89708517"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="0.47130151"
                                 y3="1.96822047"
                                 z3="1.81299466"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-2.17866292"
                                 y3="1.45469176"
                                 z3="1.05941738"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-2.60337911"
                                 y3="-0.66259576"
                                 z3="-0.76964852"/>
                           <atom elementType="C"
                                 id="a49"
                                 x3="1.25015075"
                                 y3="-2.7466336"
                                 z3="2.72609181"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.4366152"
                                 y3="-3.77256099"
                                 z3="2.39809779"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.99672918"
                                 y3="-2.45020068"
                                 z3="3.46509294"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.25750663"
                                 y3="-2.67899696"
                                 z3="3.17804749"/>
                           <atom elementType="C"
                                 id="a53"
                                 x3="-1.22463419"
                                 y3="0.34629098"
                                 z3="3.80802532"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.11588218"
                                 y3="-0.1751663"
                                 z3="4.16965718"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.48161395"
                                 y3="0.39304085"
                                 z3="4.60945655"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.50751714"
                                 y3="1.36516733"
                                 z3="3.5236352"/>
                           <atom elementType="C"
                                 id="a57"
                                 x3="-1.78266502"
                                 y3="-3.61754895"
                                 z3="1.43601001"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.72578873"
                                 y3="-3.78034181"
                                 z3="0.90933322"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-1.14500511"
                                 y3="-4.49850854"
                                 z3="1.33218975"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-2.01130331"
                                 y3="-3.4355454"
                                 z3="2.48756998"/>
                           <atom elementType="C"
                                 id="a61"
                                 x3="0.67246986"
                                 y3="3.0562088"
                                 z3="2.68114421"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="1.21979198"
                                 y3="3.85334852"
                                 z3="2.16832707"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-0.29005651"
                                 y3="3.4531323"
                                 z3="3.01982861"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="1.24819914"
                                 y3="2.73342273"
                                 z3="3.55085288"/>
                           <atom elementType="C"
                                 id="a65"
                                 x3="-3.45210754"
                                 y3="1.96404391"
                                 z3="0.77019107"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-3.39590141"
                                 y3="3.03875901"
                                 z3="0.5697939"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-3.87856865"
                                 y3="1.46051617"
                                 z3="-0.10301819"/>
                           <atom elementType="H"
                                 id="a68"
                                 x3="-4.11813069"
                                 y3="1.81330664"
                                 z3="1.62755886"/>
                           <atom elementType="C"
                                 id="a69"
                                 x3="-3.44576417"
                                 y3="-1.74066544"
                                 z3="-1.10323017"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="-3.91480637"
                                 y3="-1.55019959"
                                 z3="-2.07300867"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="-2.88472626"
                                 y3="-2.67932695"
                                 z3="-1.17308021"/>
                           <atom elementType="H"
                                 id="a72"
                                 x3="-4.21334417"
                                 y3="-1.8549014"
                                 z3="-0.33333005"/>
                           <atom elementType="O"
                                 id="a73"
                                 x3="-0.89683062"
                                 y3="3.7517641"
                                 z3="0.17221472"/>
                           <atom elementType="C"
                                 id="a74"
                                 x3="-1.08898769"
                                 y3="5.11258479"
                                 z3="0.33877326"/>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-1.15088249"
                                 y3="5.36341838"
                                 z3="1.40312484"/>
                           <atom elementType="H"
                                 id="a76"
                                 x3="-0.25857018"
                                 y3="5.67542891"
                                 z3="-0.1015858"/>
                           <atom elementType="H"
                                 id="a77"
                                 x3="-2.0188254"
                                 y3="5.43065488"
                                 z3="-0.14590028"/>
                           <atom elementType="H"
                                 id="a78"
                                 x3="-4.0339493"
                                 y3="-0.48120404"
                                 z3="2.22484045"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a73" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a46" order="S"/>
                           <bond atomRefs2="a37 a44" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a39 a45" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a48" order="S"/>
                           <bond atomRefs2="a41 a47" order="S"/>
                           <bond atomRefs2="a42 a78" order="S"/>
                           <bond atomRefs2="a43 a49" order="S"/>
                           <bond atomRefs2="a44 a53" order="S"/>
                           <bond atomRefs2="a45 a57" order="S"/>
                           <bond atomRefs2="a46 a61" order="S"/>
                           <bond atomRefs2="a47 a65" order="S"/>
                           <bond atomRefs2="a48 a69" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a74 a77" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                        </bondArray>
                        <formula concise="C13H40O19TiV5">
                           <atomArray count="13 40 19 1 5" elementType="C H O Ti V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">762.7022000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;+1/p-1/rC13H40O19TiV5/c1-19-33-20-38(18,24(33)5)30(11)35(15,22(33)3)25(6)34(14,21(33)2)26(7)36(16,23(33)4,31(38)12)29(10)37(17,27(34)8,28(35)9)32(38)13/h18H,1-13H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,6;17,7;21,8;25,9;29,10;33,11;49,43;53,44;57,45;61,46;65,47;69,48;74,73;42;2;5;12;38;40;3;1;4;37;39;41/CRV:12*2.1;2-1;;;;;;;;;;;;/rA:78nVO1TiVO1O3O3O3O3O3O3OCHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VOO3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHHH/rB:s1;;;s4;s1s3;s1s4;s3s4;s1;s4;s4;s3;s6;s13;s13;s13;s7;s17;s17;s17;s8;s21;s21;s21;s9;s25;s25;s25;s10;s29;s29;s29;s11;s33;s33;s33;s11;s37;s9s10;s39;s12;s41;s37s39;s37s41;s39s41;s3s37;s3s41;s1s41;s43;s49;s49;s49;s44;s53;s53;s53;s45;s57;s57;s57;s46;s61;s61;s61;s47;s65;s65;s65;s48;s69;s69;s69;s3;s73;s74;s74;s74;s42;/rC:-1.1344,-.2671,-2.0469;-1.865,-.4124,-3.4291;-.532,2.0163,.1252;1.9939,.4192,-1.1036;3.3373,.7019,-1.8624;-1.3983,1.67,-1.6077;.7263,.1632,-2.6218;1.1893,2.2301,-.8758;-.434,-2.1571,-1.6835;2.0358,-1.6084,-.8655;2.5829,.5098,.7923;-.0986,.0177,.0633;-2.188,2.4955,-2.4258;-2.2187,3.5065,-2.011;-3.2063,2.1021,-2.4912;-1.7687,2.5337,-3.435;1.2558,-.5156,-3.7399;2.1024,.0508,-4.1374;.4862,-.6134,-4.5104;1.6143,-1.5128,-3.4645;1.2818,3.0964,-1.9849;2.3351,3.2622,-2.2249;.8073,4.0524,-1.7471;.7853,2.657,-2.8545;-.4971,-3.2003,-2.6397;-1.0211,-4.0604,-2.214;.5103,-3.5109,-2.9276;-1.0336,-2.8453,-3.5202;3.311,-2.1393,-.5397;3.2828,-3.2285,-.6283;3.5754,-1.8623,.4834;4.0478,-1.7244,-1.2292;3.4522,1.5771,1.1077;3.7685,1.4944,2.151;2.9576,2.5418,.9571;4.3277,1.532,.4542;1.1451,.0986,2.1033;1.9304,.1784,3.4604;.4838,-2.3738,-.0333;.8516,-3.8788,-.0773;-1.8615,-.5671,1.1033;-3.3767,-1.1321,1.9663;1.3397,-1.8677,1.6186;-.6947,-.3586,2.7098;-1.1309,-2.4889,.8971;.4713,1.9682,1.813;-2.1787,1.4547,1.0594;-2.6034,-.6626,-.7696;1.2502,-2.7466,2.7261;1.4366,-3.7726,2.3981;1.9967,-2.4502,3.4651;.2575,-2.679,3.178;-1.2246,.3463,3.808;-2.1159,-.1752,4.1697;-.4816,.393,4.6095;-1.5075,1.3652,3.5236;-1.7827,-3.6175,1.436;-2.7258,-3.7803,.9093;-1.145,-4.4985,1.3322;-2.0113,-3.4355,2.4876;.6725,3.0562,2.6811;1.2198,3.8533,2.1683;-.2901,3.4531,3.0198;1.2482,2.7334,3.5509;-3.4521,1.964,.7702;-3.3959,3.0388,.5698;-3.8786,1.4605,-.103;-4.1181,1.8133,1.6276;-3.4458,-1.7407,-1.1032;-3.9148,-1.5502,-2.073;-2.8847,-2.6793,-1.1731;-4.2133,-1.8549,-.3333;-.8968,3.7518,.1722;-1.089,5.1126,.3388;-1.1509,5.3634,1.4031;-.2586,5.6754,-.1016;-2.0188,5.4307,-.1459;-4.0339,-.4812,2.2248;/R:/0/N:74,21,13,61,65,17,33,29,25,49,69,53,57,5,2,38,40,42,73,12,8,6,46,47,7,11,10,9,43,48,44,45,3,4,1,37,39,41/E:(3,4)(6,7)(9,10)(11,12)(15,16)(22,23)(25,26)(28,29)(30,31)(35,36)/CRV:14.1,15.1,16.1,17.1,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.6,38.6</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.09219923</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.03578137</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.06570751</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.12236826</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00392088</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.07115162</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">2024-01-20T06:30:28.352</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.09216296</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.03579168</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.06569707</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.12233576</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00391174</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.07114246</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2024-01-20T06:33:21.470</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="18252">0.0676433341 0.0384521029 0.0491546404 0.0086711233 0.0854103658 0.0308826952 0.0030770266 0.0230533149 -0.0017446215 -0.0057780617 0.0027380228 -0.0016370548 -0.0018364021 -0.0005114014 -0.0003645003 -0.0032749262 -0.0090096146 -0.0019675270 -0.0029431475 -0.0080471785 -0.0094657130 -0.0001574631 -0.0090975796 -0.0434846285 -0.0383597204 -0.0089789071 0.0031550603 0.0200217101 0.0357050054 0.0241319542 0.0044147123 -0.0042751428 0.0104717234 -0.0152986922 -0.0659637605 -0.0221898478 0.0276922483 0.0033868912 0.0217006572 0.0106993077 -0.0086875807 0.0076436235 -0.0004897845 0.0076494864 -0.0106020714 0.0104235849 -0.0300074271 -0.0462234110 -0.0222442020 0.0073007840 -0.0096849936 -0.0115582204 0.0094113880 -0.0125793368 -0.0064017416 0.0214232702 0.0022591295 -0.0051932304 -0.0048918129 0.0074298349 -0.0167237863 0.0343185821 0.0040876404 0.0356568268 0.0051138707 0.0051164268 0.0066370492 0.0239313238 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                        y3="-2.13929843"
                        z3="-0.53967996"/>
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                        id="a30"
                        x3="3.28288826"
                        y3="-3.22842778"
                        z3="-0.62822686"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.57548823"
                        y3="-1.86217866"
                        z3="0.48335186"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.04778808"
                        y3="-1.72436528"
                        z3="-1.22933004"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.45219712"
                        y3="1.57709888"
                        z3="1.10773199"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.76841987"
                        y3="1.49438085"
                        z3="2.15101057"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.95753656"
                        y3="2.54173842"
                        z3="0.9570483"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.32769976"
                        y3="1.53204058"
                        z3="0.45422199"/>
                  <atom elementType="V"
                        id="a37"
                        x3="1.14518199"
                        y3="0.09857445"
                        z3="2.10333033"/>
                  <atom elementType="O"
                        id="a38"
                        x3="1.93045928"
                        y3="0.17834383"
                        z3="3.46038969"/>
                  <atom elementType="V"
                        id="a39"
                        x3="0.48376685"
                        y3="-2.37383242"
                        z3="-0.03334243"/>
                  <atom elementType="O"
                        id="a40"
                        x3="0.85163673"
                        y3="-3.87886867"
                        z3="-0.07727589"/>
                  <atom elementType="V"
                        id="a41"
                        x3="-1.86146782"
                        y3="-0.56705904"
                        z3="1.10329502"/>
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                        id="a42"
                        x3="-3.37668921"
                        y3="-1.13199652"
                        z3="1.96628576"/>
                  <atom elementType="O"
                        id="a43"
                        x3="1.3397524"
                        y3="-1.867719"
                        z3="1.61855641"/>
                  <atom elementType="O"
                        id="a44"
                        x3="-0.69469527"
                        y3="-0.35861027"
                        z3="2.70977574"/>
                  <atom elementType="O"
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                        x3="-1.13088313"
                        y3="-2.48895964"
                        z3="0.89710036"/>
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                        y3="1.96820313"
                        z3="1.8129879"/>
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                        y3="1.45468029"
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                        y3="-0.66255194"
                        z3="-0.76966992"/>
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                        x3="1.25019385"
                        y3="-2.7466341"
                        z3="2.72608299"/>
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                        id="a50"
                        x3="1.43664158"
                        y3="-3.7725761"
                        z3="2.39812912"/>
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                        x3="1.99678951"
                        y3="-2.45016187"
                        z3="3.46505402"/>
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                        id="a52"
                        x3="0.25754993"
                        y3="-2.67896086"
                        z3="3.17801924"/>
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                        id="a53"
                        x3="-1.2247366"
                        y3="0.34624596"
                        z3="3.80795055"/>
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                        y3="-0.17527855"
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                        x3="-0.48181386"
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                        x3="-1.50767224"
                        y3="1.36509604"
                        z3="3.52351839"/>
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                        id="a57"
                        x3="-1.78274946"
                        y3="-3.61751096"
                        z3="1.43612903"/>
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                        x3="-2.72593806"
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                        y3="-3.43537786"
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                        x3="0.67252385"
                        y3="3.05619255"
                        z3="2.68113869"/>
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                        x3="1.21983089"
                        y3="3.85333889"
                        z3="2.16831644"/>
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                        id="a63"
                        x3="-0.29000429"
                        y3="3.45310813"
                        z3="3.01982766"/>
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                        id="a64"
                        x3="1.2482625"
                        y3="2.73341424"
                        z3="3.5508437"/>
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                        id="a65"
                        x3="-3.45207089"
                        y3="1.9639642"
                        z3="0.77024256"/>
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                        id="a66"
                        x3="-3.39592781"
                        y3="3.03867143"
                        z3="0.56978618"/>
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                        id="a67"
                        x3="-3.87851358"
                        y3="1.46036959"
                        z3="-0.10293782"/>
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                        id="a68"
                        x3="-4.11807351"
                        y3="1.81322884"
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                        id="a69"
                        x3="-3.44573538"
                        y3="-1.74063065"
                        z3="-1.10325339"/>
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                        id="a70"
                        x3="-3.91479867"
                        y3="-1.55016083"
                        z3="-2.07301999"/>
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                        id="a71"
                        x3="-2.88468217"
                        y3="-2.67928016"
                        z3="-1.17312158"/>
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                        id="a72"
                        x3="-4.21330019"
                        y3="-1.85490008"
                        z3="-0.33334399"/>
                  <atom elementType="O"
                        id="a73"
                        x3="-0.89680839"
                        y3="3.75175894"
                        z3="0.17223043"/>
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                        id="a74"
                        x3="-1.08897919"
                        y3="5.11258043"
                        z3="0.33877395"/>
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                        id="a76"
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                        z3="-0.10153817"/>
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                        id="a77"
                        x3="-2.01879072"
                        y3="5.43064407"
                        z3="-0.14595356"/>
                  <atom elementType="H"
                        id="a78"
                        x3="-4.03386092"
                        y3="-0.48104949"
                        z3="2.22480789"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a73" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a42 a78" order="S"/>
                  <bond atomRefs2="a43 a49" order="S"/>
                  <bond atomRefs2="a44 a53" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a47 a65" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
               </bondArray>
               <formula concise="C13H40O19TiV5">
                  <atomArray count="13 40 19 1 5" elementType="C H O Ti V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">762.7022000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;+1/p-1/rC13H40O19TiV5/c1-19-33-20-38(18,24(33)5)30(11)35(15,22(33)3)25(6)34(14,21(33)2)26(7)36(16,23(33)4,31(38)12)29(10)37(17,27(34)8,28(35)9)32(38)13/h18H,1-13H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,6;17,7;21,8;25,9;29,10;33,11;49,43;53,44;57,45;61,46;65,47;69,48;74,73;42;2;5;12;38;40;3;1;4;37;39;41/CRV:12*2.1;2-1;;;;;;;;;;;;/rA:78nVO1TiVO1O3O3O3O3O3O3OCHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VOO3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHHH/rB:s1;;;s4;s1s3;s1s4;s3s4;s1;s4;s4;s3;s6;s13;s13;s13;s7;s17;s17;s17;s8;s21;s21;s21;s9;s25;s25;s25;s10;s29;s29;s29;s11;s33;s33;s33;s11;s37;s9s10;s39;s12;s41;s37s39;s37s41;s39s41;s3s37;s3s41;s1s41;s43;s49;s49;s49;s44;s53;s53;s53;s45;s57;s57;s57;s46;s61;s61;s61;s47;s65;s65;s65;s48;s69;s69;s69;s3;s73;s74;s74;s74;s42;/rC:-1.1344,-.2671,-2.0469;-1.8649,-.4124,-3.4291;-.532,2.0163,.1252;1.9939,.4192,-1.1036;3.3373,.7019,-1.8624;-1.3983,1.67,-1.6077;.7264,.1632,-2.6218;1.1893,2.2301,-.8758;-.434,-2.1571,-1.6835;2.0357,-1.6084,-.8655;2.5829,.5098,.7923;-.0985,.0177,.0633;-2.188,2.4955,-2.4258;-2.2188,3.5065,-2.011;-3.2063,2.1021,-2.4912;-1.7688,2.5336,-3.435;1.2558,-.5157,-3.7399;2.1024,.0507,-4.1374;.4862,-.6134,-4.5104;1.6143,-1.5128,-3.4644;1.2817,3.0965,-1.9849;2.335,3.2623,-2.2249;.8073,4.0525,-1.747;.7852,2.6571,-2.8544;-.4971,-3.2003,-2.6398;-1.0211,-4.0604,-2.2141;.5103,-3.5108,-2.9276;-1.0337,-2.8452,-3.5202;3.311,-2.1393,-.5397;3.2829,-3.2284,-.6282;3.5755,-1.8622,.4834;4.0478,-1.7244,-1.2293;3.4522,1.5771,1.1077;3.7684,1.4944,2.151;2.9575,2.5417,.957;4.3277,1.532,.4542;1.1452,.0986,2.1033;1.9305,.1783,3.4604;.4838,-2.3738,-.0333;.8516,-3.8789,-.0773;-1.8615,-.5671,1.1033;-3.3767,-1.132,1.9663;1.3398,-1.8677,1.6186;-.6947,-.3586,2.7098;-1.1309,-2.489,.8971;.4714,1.9682,1.813;-2.1786,1.4547,1.0595;-2.6034,-.6626,-.7697;1.2502,-2.7466,2.7261;1.4366,-3.7726,2.3981;1.9968,-2.4502,3.4651;.2575,-2.679,3.178;-1.2247,.3462,3.808;-2.116,-.1753,4.1695;-.4818,.3931,4.6095;-1.5077,1.3651,3.5235;-1.7827,-3.6175,1.4361;-2.7259,-3.7802,.9095;-1.1452,-4.4986,1.3324;-2.0114,-3.4354,2.4877;.6725,3.0562,2.6811;1.2198,3.8533,2.1683;-.29,3.4531,3.0198;1.2483,2.7334,3.5508;-3.4521,1.964,.7702;-3.3959,3.0387,.5698;-3.8785,1.4604,-.1029;-4.1181,1.8132,1.6276;-3.4457,-1.7406,-1.1033;-3.9148,-1.5502,-2.073;-2.8847,-2.6793,-1.1731;-4.2133,-1.8549,-.3333;-.8968,3.7518,.1722;-1.089,5.1126,.3388;-1.1509,5.3634,1.4031;-.2585,5.6754,-.1015;-2.0188,5.4306,-.146;-4.0339,-.481,2.2248;/R:/0/N:74,21,13,61,65,17,33,29,25,49,69,53,57,5,2,38,40,42,73,12,8,6,46,47,7,11,10,9,43,48,44,45,3,4,1,37,39,41/E:(3,4)(6,7)(9,10)(11,12)(15,16)(22,23)(25,26)(28,29)(30,31)(35,36)/CRV:14.1,15.1,16.1,17.1,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.6,38.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1502</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">206</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1502</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">206</scalar>
               </module>
               <module cmlx:templateRef="convergence.info" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energyChange">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000010</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0000010</scalar>
                  </list>
                  <list cmlx:templateRef="rmsDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000370</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">0.0000121</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">0.0002403</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">0.0000787</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">1502</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">206</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1502</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">206</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">11081.166003715</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.124990991</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="unrestricted.orbitals.alpha">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">202a|203a|204a|205a|206a|207a|208a|209a|210a|211a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.23322 -0.22596 -0.21957 -0.21771 -0.20934 -0.12308 -0.09020 -0.08980 -0.06911 -0.06621</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-6.3464 -6.1488 -5.9749 -5.9241 -5.6965 -3.3492 -2.4545 -2.4436 -1.8805 -1.8017</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">alpha</scalar>
                  </module>
                  <module cmlx:templateRef="unrestricted.orbitals.beta">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">197a|198a|199a|200a|201a|202a|203a|204a|205a|206a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.28869 -0.28515 -0.28079 -0.27974 -0.27837 -0.11444 -0.08870 -0.08800 -0.06921 -0.06557</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-7.8557 -7.7594 -7.6408 -7.6122 -7.5748 -3.1140 -2.4137 -2.3947 -1.8832 -1.7843</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">beta</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">8.80509804</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">407.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-407.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">5.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-49.790655 48.766639 -1.024016 1.592076 -0.757863 0.834214 28.954981 -28.730203 0.224778</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">3.4054</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-207.249422</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">31.228800</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">4868.174307 -5083.351105 -215.176798 5947.755370 -6136.365852 -188.610482 4959.150589 -5177.111575 -217.960986 -105.206335 98.761398 -6.444937 10.206832 -13.224025 -3.017193 80.081092 -76.625206 3.455886</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">1502</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">206</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1502</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">206</scalar>
               </module>
               <module cmlx:templateRef="convergence.info" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energyChange">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000010</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0000010</scalar>
                  </list>
                  <list cmlx:templateRef="rmsDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000370</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">0.0000121</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">0.0002403</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">0.0000787</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">1502</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">206</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1502</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">206</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">11081.166003715</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.124990991</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="unrestricted.orbitals.alpha">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">202a|203a|204a|205a|206a|207a|208a|209a|210a|211a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.23322 -0.22596 -0.21957 -0.21771 -0.20934 -0.12308 -0.09020 -0.08980 -0.06911 -0.06621</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-6.3464 -6.1488 -5.9749 -5.9241 -5.6965 -3.3492 -2.4545 -2.4436 -1.8805 -1.8017</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">alpha</scalar>
                  </module>
                  <module cmlx:templateRef="unrestricted.orbitals.beta">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">197a|198a|199a|200a|201a|202a|203a|204a|205a|206a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.28869 -0.28515 -0.28079 -0.27974 -0.27837 -0.11444 -0.08870 -0.08800 -0.06921 -0.06557</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-7.8557 -7.7594 -7.6408 -7.6122 -7.5748 -3.1140 -2.4137 -2.3947 -1.8832 -1.7843</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">beta</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">8.80509804</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">407.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-407.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">5.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-49.790655 48.766639 -1.024016 1.592076 -0.757863 0.834214 28.954981 -28.730203 0.224778</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">3.4054</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-207.249422</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">31.228800</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">4868.174307 -5083.351105 -215.176798 5947.755370 -6136.365852 -188.610482 4959.150589 -5177.111575 -217.960986 -105.206335 98.761398 -6.444937 10.206832 -13.224025 -3.017193 80.081092 -76.625206 3.455886</array>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">alpha</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-206</array>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">beta</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-201</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
