<?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">1 Jul 2018 at 20:38:15</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">login01.lawrence</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Memory allocated for RIDFT: 946 MiB</scalar>
               </parameter>
               <parameter dictRef="cc:date">
                  <scalar dataType="xsd:date">2022-11-19T02:01:29.418</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">u</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">u</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def-TZVP</scalar>
                        </list>
                        <list dictRef="t:ecp">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">u</scalar>
                           <scalar dataType="xsd:string" dictRef="t:ecp">def-ecp</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">2-10,29,33,37,41,45,49,53,57,61</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">b</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">11-13</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">b</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">14-28,30-32,34-36,38-40,42-44,46-48,50-52,54-56,58-60,62-64</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">uhf</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">pbe0</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m4</scalar>
               </parameter>
               <parameter dictRef="t:ri">
                  <scalar dataType="xsd:string">rij</scalar>
               </parameter>
               <parameter dictRef="t:basis">
                  <list id="turbomole.basis">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">u b c h</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="4">def-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">10s9p5d4f1g 5s3p2d1f 5s3p2d1f 3s1p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="U"
                        id="a1"
                        x3="-1.88057593"
                        y3="-0.00340312"
                        z3="-0.10316619"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.76368088"
                        y3="-0.77372258"
                        z3="-1.14383004"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.66465584"
                        y3="-1.37959396"
                        z3="0.1118955"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.58699157"
                        y3="-0.6363491"
                        z3="1.30122549"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.58007155"
                        y3="0.7617676"
                        z3="1.19236731"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.68852076"
                        y3="1.42076854"
                        z3="-0.04107297"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.74277828"
                        y3="0.63072188"
                        z3="-1.19379344"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.05017377"
                        y3="-1.57967632"
                        z3="-2.412026"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.69963464"
                        y3="-1.33919992"
                        z3="2.65589994"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8860695"
                        y3="2.93664898"
                        z3="-0.08840384"/>
                  <atom elementType="B"
                        id="a11"
                        x3="-3.07836158"
                        y3="0.57878285"
                        z3="2.03825291"/>
                  <atom elementType="B"
                        id="a12"
                        x3="-2.80165558"
                        y3="-2.26395252"
                        z3="-0.73286081"/>
                  <atom elementType="B"
                        id="a13"
                        x3="-2.77097917"
                        y3="1.62049738"
                        z3="-1.82044789"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.10062785"
                        y3="-1.75107022"
                        z3="-1.62961435"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.68058682"
                        y3="-1.42529283"
                        z3="-0.46964086"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.24005471"
                        y3="-3.33373452"
                        z3="-1.04012848"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.0601245"
                        y3="-2.30751952"
                        z3="0.26610333"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.20134945"
                        y3="1.41225256"
                        z3="1.73470946"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.8294544"
                        y3="0.50485925"
                        z3="1.05183228"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.49039616"
                        y3="-0.51918347"
                        z3="2.09076474"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.64862024"
                        y3="0.85162822"
                        z3="3.05374033"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.8696985"
                        y3="0.8812625"
                        z3="-2.26610251"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.18916497"
                        y3="2.38702781"
                        z3="-2.63808596"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.64371925"
                        y3="0.86354687"
                        z3="-1.36089171"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.26739459"
                        y3="2.18581286"
                        z3="-0.8327343"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.68510468"
                        y3="-2.45791306"
                        z3="0.17408935"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.53404467"
                        y3="1.35371218"
                        z3="2.09502926"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.81905827"
                        y3="1.11649131"
                        z3="-2.15558947"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.08217769"
                        y3="3.6713267"
                        z3="0.84203982"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.009325"
                        y3="3.35304745"
                        z3="1.88188176"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.13336448"
                        y3="4.74196082"
                        z3="0.81159576"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.11923237"
                        y3="3.5294087"
                        z3="0.53363249"/>
                  <atom elementType="C"
                        id="a33"
                        x3="0.71703826"
                        y3="3.49866621"
                        z3="-1.49870794"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.81606524"
                        y3="4.58560475"
                        z3="-1.46474806"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.48367621"
                        y3="3.12922034"
                        z3="-2.18407731"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.26639907"
                        y3="3.26571431"
                        z3="-1.91290542"/>
                  <atom elementType="C"
                        id="a37"
                        x3="0.21128903"
                        y3="-1.10153589"
                        z3="-3.59966394"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.85439125"
                        y3="-1.25640345"
                        z3="-3.42436856"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.36710458"
                        y3="-0.04558269"
                        z3="-3.82680233"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.49236872"
                        y3="-1.66921278"
                        z3="-4.48996649"/>
                  <atom elementType="C"
                        id="a41"
                        x3="0.80137391"
                        y3="-3.07411886"
                        z3="-2.21731312"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.97048651"
                        y3="-3.59131433"
                        z3="-3.16407095"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.48500935"
                        y3="-3.5135329"
                        z3="-1.48670162"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.22508967"
                        y3="-3.27708531"
                        z3="-1.90450427"/>
                  <atom elementType="C"
                        id="a45"
                        x3="0.34732993"
                        y3="-0.41402321"
                        z3="3.81943629"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.39119814"
                        y3="-0.98019974"
                        z3="4.75219377"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.0528297"
                        y3="0.4148033"
                        z3="3.9159915"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.66176092"
                        y3="-0.00734791"
                        z3="3.72330723"/>
                  <atom elementType="C"
                        id="a49"
                        x3="-0.19458658"
                        y3="-2.57814169"
                        z3="2.73982274"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.25133585"
                        y3="-2.31248984"
                        z3="2.68213546"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.01562644"
                        y3="-3.30408035"
                        z3="1.95249831"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.02523727"
                        y3="-3.07934537"
                        z3="3.69577862"/>
                  <atom elementType="C"
                        id="a53"
                        x3="2.53722993"
                        y3="-1.37054631"
                        z3="-2.73975731"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.80600637"
                        y3="-1.94991527"
                        z3="-3.62672269"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.75869297"
                        y3="-0.3202603"
                        z3="-2.94319787"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.17391684"
                        y3="-1.69773692"
                        z3="-1.91398552"/>
                  <atom elementType="C"
                        id="a57"
                        x3="2.32492741"
                        y3="3.20743767"
                        z3="0.3787255"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.5322362"
                        y3="4.27975076"
                        z3="0.33765845"/>
                  <atom elementType="H"
                        id="a59"
                        x3="2.48117512"
                        y3="2.87250874"
                        z3="1.40686168"/>
                  <atom elementType="H"
                        id="a60"
                        x3="3.05058578"
                        y3="2.69594506"
                        z3="-0.25850243"/>
                  <atom elementType="C"
                        id="a61"
                        x3="2.16612076"
                        y3="-1.77514995"
                        z3="2.80343705"/>
                  <atom elementType="H"
                        id="a62"
                        x3="2.84156429"
                        y3="-0.91815179"
                        z3="2.74288896"/>
                  <atom elementType="H"
                        id="a63"
                        x3="2.3142307"
                        y3="-2.2572397"
                        z3="3.773114"/>
                  <atom elementType="H"
                        id="a64"
                        x3="2.45141806"
                        y3="-2.48714983"
                        z3="2.02547538"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a53" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a61" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a10 a57" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
               </bondArray>
               <formula concise="C18H42B3U">
                  <atomArray count="18 42 3 1" elementType="C H B U"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">486.6545099999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H30.3BH4.U/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9;;;;/h10-12H,1-9H3;3*1H4;/q;3*-1;+3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,57,37,41,53,45,49,61,7,5,3,6,2,4,10,8,9;11;12;13;1/E:(1,2,3,4,5,6,7,8,9)(10,11,12)(13,14,15)(16,17,18);;;;/CRV:10.3,11.3,12.3,13.3,14.3,15.3;3*1-1;/rA:64UC3C3C3C3C3C3CCCB5B5B5HHHHHHHHHHHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s6;s1;s1;s1;s12;s12;s12;s12;s11;s11;s11;s11;s13;s13;s13;s13;s3;s5;s7;s10;s29;s29;s29;s10;s33;s33;s33;s8;s37;s37;s37;s8;s41;s41;s41;s9;s45;s45;s45;s9;s49;s49;s49;s8;s53;s53;s53;s10;s57;s57;s57;s9;s61;s61;s61;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </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="127" startLine="127">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="4">u c b h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">1 18 3 42</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">168 46 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">99 31 31 6</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[10s9p5d4f1g|14s13p10d8f1g] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="1285" startLine="1285">
                     <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="1712" startLine="1712">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="4">u c b h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">1 18 3 42</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">168 46 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">99 31 31 6</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[10s9p5d4f1g|14s13p10d8f1g] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="2870" startLine="2870">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="4">u c b h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">1 18 3 42</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">168 46 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">99 31 31 6</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[10s9p5d4f1g|14s13p10d8f1g] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="3364" startLine="3364">
                     <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="13905" startLine="13905">
                     <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">node044.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">9 Jul 2018 at 10:31:25</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Local memory allocated for RDGRAD: 9 MiB</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="statpt">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">statpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node044.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">2022-11-19T02:02:36.426</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="U"
                                 id="a1"
                                 x3="-1.88074821"
                                 y3="-0.00332291"
                                 z3="-0.10307308"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.76357685"
                                 y3="-0.77376753"
                                 z3="-1.14387029"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.6645329"
                                 y3="-1.37962769"
                                 z3="0.11186831"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.58707264"
                                 y3="-0.6363735"
                                 z3="1.30120744"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.58010421"
                                 y3="0.76173544"
                                 z3="1.19234859"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.68853097"
                                 y3="1.42074797"
                                 z3="-0.04107707"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.74293178"
                                 y3="0.6306914"
                                 z3="-1.19379508"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.0501517"
                                 y3="-1.57972277"
                                 z3="-2.41206562"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.69971037"
                                 y3="-1.3392262"
                                 z3="2.65588488"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.88596835"
                                 y3="2.93665184"
                                 z3="-0.08839559"/>
                           <atom elementType="B"
                                 id="a11"
                                 x3="-3.07819044"
                                 y3="0.57881923"
                                 z3="2.03854469"/>
                           <atom elementType="B"
                                 id="a12"
                                 x3="-2.80147882"
                                 y3="-2.26395202"
                                 z3="-0.7329856"/>
                           <atom elementType="B"
                                 id="a13"
                                 x3="-2.77098444"
                                 y3="1.62055609"
                                 z3="-1.82047159"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.10070557"
                                 y3="-1.75068623"
                                 z3="-1.62971083"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.68046835"
                                 y3="-1.4255465"
                                 z3="-0.46919211"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.23977114"
                                 y3="-3.33370186"
                                 z3="-1.04052096"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.05961874"
                                 y3="-2.30773884"
                                 z3="0.26573054"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.20115336"
                                 y3="1.41223532"
                                 z3="1.73492248"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.82945447"
                                 y3="0.50502875"
                                 z3="1.05225098"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.49029304"
                                 y3="-0.51917941"
                                 z3="2.09090051"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.64823754"
                                 y3="0.85163777"
                                 z3="3.05415952"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.86924132"
                                 y3="0.88180472"
                                 z3="-2.26600582"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.18926731"
                                 y3="2.38709508"
                                 z3="-2.63805174"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.64352922"
                                 y3="0.86311717"
                                 z3="-1.36135686"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.26771763"
                                 y3="2.18584988"
                                 z3="-0.83260866"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.68490772"
                                 y3="-2.45794768"
                                 z3="0.17406862"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.53385551"
                                 y3="1.35367748"
                                 z3="2.0950002"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.81975238"
                                 y3="1.11646597"
                                 z3="-2.15554746"/>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.08244815"
                                 y3="3.67137162"
                                 z3="0.84187992"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.00888499"
                                 y3="3.35309989"
                                 z3="1.88173735"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.13312758"
                                 y3="4.74199812"
                                 z3="0.81147025"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.11947246"
                                 y3="3.52948387"
                                 z3="0.53337761"/>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.71713988"
                                 y3="3.49854919"
                                 z3="-1.49876702"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.81606059"
                                 y3="4.58549894"
                                 z3="-1.46487891"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.4839378"
                                 y3="3.12910786"
                                 z3="-2.18395938"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.2661999"
                                 y3="3.26547276"
                                 z3="-1.9131275"/>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.2112602"
                                 y3="-1.10150082"
                                 z3="-3.59967367"/>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.85443413"
                                 y3="-1.25600181"
                                 z3="-3.42419722"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.36742713"
                                 y3="-0.04565525"
                                 z3="-3.82706239"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.49197576"
                                 y3="-1.66947462"
                                 z3="-4.48990031"/>
                           <atom elementType="C"
                                 id="a41"
                                 x3="0.80123928"
                                 y3="-3.07414521"
                                 z3="-2.21736402"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.97023215"
                                 y3="-3.5913332"
                                 z3="-3.16414327"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.48489377"
                                 y3="-3.51362973"
                                 z3="-1.48681113"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.22521903"
                                 y3="-3.27703964"
                                 z3="-1.90449962"/>
                           <atom elementType="C"
                                 id="a45"
                                 x3="0.3473663"
                                 y3="-0.41393558"
                                 z3="3.8193157"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.39112268"
                                 y3="-0.98001581"
                                 z3="4.75213677"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.05289699"
                                 y3="0.41486792"
                                 z3="3.91583288"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.66169637"
                                 y3="-0.00722093"
                                 z3="3.7230528"/>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-0.19461135"
                                 y3="-2.57809981"
                                 z3="2.73984411"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.2513356"
                                 y3="-2.31234103"
                                 z3="2.68241827"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.01529728"
                                 y3="-3.30388157"
                                 z3="1.9522952"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.02505435"
                                 y3="-3.07953688"
                                 z3="3.69564002"/>
                           <atom elementType="C"
                                 id="a53"
                                 x3="2.53721284"
                                 y3="-1.3706501"
                                 z3="-2.73982514"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.80593287"
                                 y3="-1.95002547"
                                 z3="-3.62680252"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.75871237"
                                 y3="-0.32037351"
                                 z3="-2.94327368"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.17391531"
                                 y3="-1.697871"
                                 z3="-1.91407738"/>
                           <atom elementType="C"
                                 id="a57"
                                 x3="2.3247458"
                                 y3="3.20754265"
                                 z3="0.37893021"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.53202152"
                                 y3="4.27985881"
                                 z3="0.33782064"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="2.480846"
                                 y3="2.87268963"
                                 z3="1.40711141"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="3.05051929"
                                 y3="2.69603026"
                                 z3="-0.25815164"/>
                           <atom elementType="C"
                                 id="a61"
                                 x3="2.16616298"
                                 y3="-1.77525199"
                                 z3="2.80355042"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="2.84166659"
                                 y3="-0.91830309"
                                 z3="2.74298235"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="2.31416137"
                                 y3="-2.25726343"
                                 z3="3.77328227"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="2.45147626"
                                 y3="-2.48734205"
                                 z3="2.02567823"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a53" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a61" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a10 a57" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                        </bondArray>
                        <formula concise="C18H42B3U">
                           <atomArray count="18 42 3 1" elementType="C H B U"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">486.6545099999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30.3BH4.U/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9;;;;/h10-12H,1-9H3;3*1H4;/q;3*-1;+3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,57,37,41,53,45,49,61,7,5,3,6,2,4,10,8,9;11;12;13;1/E:(1,2,3,4,5,6,7,8,9)(10,11,12)(13,14,15)(16,17,18);;;;/CRV:10.3,11.3,12.3,13.3,14.3,15.3;3*1-1;/rA:64UC3C3C3C3C3C3CCCB5B5B5HHHHHHHHHHHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s6;s1;s1;s1;s12;s12;s12;s12;s11;s11;s11;s11;s13;s13;s13;s13;s3;s5;s7;s10;s29;s29;s29;s10;s33;s33;s33;s8;s37;s37;s37;s8;s41;s41;s41;s9;s45;s45;s45;s9;s49;s49;s49;s8;s53;s53;s53;s10;s57;s57;s57;s9;s61;s61;s61;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.28650054</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00094822</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.06953587</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.94337419</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00026285</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.05065732</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="ridft">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">ridft</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node044.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">2022-11-19T02:02:38.365</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="U"
                                 id="a1"
                                 x3="-1.88057592"
                                 y3="-0.00340312"
                                 z3="-0.10316618"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.76368088"
                                 y3="-0.77372258"
                                 z3="-1.14383004"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.66465584"
                                 y3="-1.37959396"
                                 z3="0.1118955"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.58699157"
                                 y3="-0.6363491"
                                 z3="1.30122549"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.58007155"
                                 y3="0.7617676"
                                 z3="1.19236731"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.68852076"
                                 y3="1.42076854"
                                 z3="-0.04107297"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.74277829"
                                 y3="0.63072188"
                                 z3="-1.19379345"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.05017376"
                                 y3="-1.57967632"
                                 z3="-2.412026"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.69963464"
                                 y3="-1.33919992"
                                 z3="2.65589994"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.8860695"
                                 y3="2.93664899"
                                 z3="-0.08840384"/>
                           <atom elementType="B"
                                 id="a11"
                                 x3="-3.07836158"
                                 y3="0.57878285"
                                 z3="2.03825291"/>
                           <atom elementType="B"
                                 id="a12"
                                 x3="-2.80165558"
                                 y3="-2.26395252"
                                 z3="-0.73286082"/>
                           <atom elementType="B"
                                 id="a13"
                                 x3="-2.77097917"
                                 y3="1.62049738"
                                 z3="-1.82044789"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.10062785"
                                 y3="-1.75107023"
                                 z3="-1.62961435"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.68058682"
                                 y3="-1.42529283"
                                 z3="-0.46964086"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.24005471"
                                 y3="-3.33373452"
                                 z3="-1.04012848"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.0601245"
                                 y3="-2.30751953"
                                 z3="0.26610333"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.20134945"
                                 y3="1.41225256"
                                 z3="1.73470946"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.8294544"
                                 y3="0.50485925"
                                 z3="1.05183228"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.49039615"
                                 y3="-0.51918347"
                                 z3="2.09076474"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.64862024"
                                 y3="0.85162822"
                                 z3="3.05374033"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.8696985"
                                 y3="0.8812625"
                                 z3="-2.26610251"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.18916497"
                                 y3="2.38702781"
                                 z3="-2.63808596"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.64371925"
                                 y3="0.86354686"
                                 z3="-1.36089171"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.26739459"
                                 y3="2.18581286"
                                 z3="-0.8327343"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.68510468"
                                 y3="-2.45791306"
                                 z3="0.17408935"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.53404467"
                                 y3="1.35371218"
                                 z3="2.09502925"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.81905827"
                                 y3="1.11649131"
                                 z3="-2.15558948"/>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.08217769"
                                 y3="3.6713267"
                                 z3="0.84203982"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.00932499"
                                 y3="3.35304745"
                                 z3="1.88188176"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.13336448"
                                 y3="4.74196082"
                                 z3="0.81159575"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.11923237"
                                 y3="3.5294087"
                                 z3="0.53363249"/>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.71703826"
                                 y3="3.49866621"
                                 z3="-1.49870794"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.81606524"
                                 y3="4.58560475"
                                 z3="-1.46474807"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.48367621"
                                 y3="3.12922034"
                                 z3="-2.18407731"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.26639907"
                                 y3="3.26571431"
                                 z3="-1.91290542"/>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.21128903"
                                 y3="-1.10153589"
                                 z3="-3.59966395"/>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.85439125"
                                 y3="-1.25640346"
                                 z3="-3.42436856"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.36710458"
                                 y3="-0.04558269"
                                 z3="-3.82680233"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.49236872"
                                 y3="-1.66921278"
                                 z3="-4.48996649"/>
                           <atom elementType="C"
                                 id="a41"
                                 x3="0.80137391"
                                 y3="-3.07411886"
                                 z3="-2.21731312"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.97048651"
                                 y3="-3.59131433"
                                 z3="-3.16407095"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.48500935"
                                 y3="-3.5135329"
                                 z3="-1.48670163"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.22508967"
                                 y3="-3.27708531"
                                 z3="-1.90450427"/>
                           <atom elementType="C"
                                 id="a45"
                                 x3="0.34732993"
                                 y3="-0.41402321"
                                 z3="3.81943629"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.39119814"
                                 y3="-0.98019974"
                                 z3="4.75219377"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.05282969"
                                 y3="0.4148033"
                                 z3="3.9159915"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.66176092"
                                 y3="-0.0073479"
                                 z3="3.72330723"/>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-0.19458658"
                                 y3="-2.57814169"
                                 z3="2.73982274"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.25133585"
                                 y3="-2.31248984"
                                 z3="2.68213546"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.01562644"
                                 y3="-3.30408035"
                                 z3="1.95249831"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.02523727"
                                 y3="-3.07934537"
                                 z3="3.69577861"/>
                           <atom elementType="C"
                                 id="a53"
                                 x3="2.53722993"
                                 y3="-1.37054632"
                                 z3="-2.73975731"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.80600637"
                                 y3="-1.94991527"
                                 z3="-3.62672269"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.75869297"
                                 y3="-0.32026031"
                                 z3="-2.94319786"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.17391685"
                                 y3="-1.69773692"
                                 z3="-1.91398551"/>
                           <atom elementType="C"
                                 id="a57"
                                 x3="2.32492741"
                                 y3="3.20743767"
                                 z3="0.3787255"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.5322362"
                                 y3="4.27975075"
                                 z3="0.33765845"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="2.48117512"
                                 y3="2.87250874"
                                 z3="1.40686167"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="3.05058578"
                                 y3="2.69594505"
                                 z3="-0.25850243"/>
                           <atom elementType="C"
                                 id="a61"
                                 x3="2.16612076"
                                 y3="-1.77514995"
                                 z3="2.80343705"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="2.84156429"
                                 y3="-0.91815179"
                                 z3="2.74288895"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="2.3142307"
                                 y3="-2.2572397"
                                 z3="3.773114"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="2.45141806"
                                 y3="-2.48714983"
                                 z3="2.02547538"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a53" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a61" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a10 a57" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                        </bondArray>
                        <formula concise="C18H42B3U">
                           <atomArray count="18 42 3 1" elementType="C H B U"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">486.6545099999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30.3BH4.U/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9;;;;/h10-12H,1-9H3;3*1H4;/q;3*-1;+3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,57,37,41,53,45,49,61,7,5,3,6,2,4,10,8,9;11;12;13;1/E:(1,2,3,4,5,6,7,8,9)(10,11,12)(13,14,15)(16,17,18);;;;/CRV:10.3,11.3,12.3,13.3,14.3,15.3;3*1-1;/rA:64UC3C3C3C3C3C3CCCB5B5B5HHHHHHHHHHHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s6;s1;s1;s1;s12;s12;s12;s12;s11;s11;s11;s11;s13;s13;s13;s13;s3;s5;s7;s10;s29;s29;s29;s10;s33;s33;s33;s8;s37;s37;s37;s8;s41;s41;s41;s9;s45;s45;s45;s9;s49;s49;s49;s8;s53;s53;s53;s10;s57;s57;s57;s9;s61;s61;s61;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.28634802</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00100805</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.06960853</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.94325155</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00030864</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.05071336</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">node044.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">2022-11-19T02:01:29.418</scalar>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Local memory allocated for RDGRAD: 9 MiB</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="statpt">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">statpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node044.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">2022-11-19T02:02:36.426</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="U"
                                 id="a1"
                                 x3="-1.88074821"
                                 y3="-0.00332291"
                                 z3="-0.10307308"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.76357685"
                                 y3="-0.77376753"
                                 z3="-1.14387029"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.6645329"
                                 y3="-1.37962769"
                                 z3="0.11186831"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.58707264"
                                 y3="-0.6363735"
                                 z3="1.30120744"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.58010421"
                                 y3="0.76173544"
                                 z3="1.19234859"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.68853097"
                                 y3="1.42074797"
                                 z3="-0.04107707"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.74293178"
                                 y3="0.6306914"
                                 z3="-1.19379508"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.0501517"
                                 y3="-1.57972277"
                                 z3="-2.41206562"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.69971037"
                                 y3="-1.3392262"
                                 z3="2.65588488"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.88596835"
                                 y3="2.93665184"
                                 z3="-0.08839559"/>
                           <atom elementType="B"
                                 id="a11"
                                 x3="-3.07819044"
                                 y3="0.57881923"
                                 z3="2.03854469"/>
                           <atom elementType="B"
                                 id="a12"
                                 x3="-2.80147882"
                                 y3="-2.26395202"
                                 z3="-0.7329856"/>
                           <atom elementType="B"
                                 id="a13"
                                 x3="-2.77098444"
                                 y3="1.62055609"
                                 z3="-1.82047159"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.10070557"
                                 y3="-1.75068623"
                                 z3="-1.62971083"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.68046835"
                                 y3="-1.4255465"
                                 z3="-0.46919211"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.23977114"
                                 y3="-3.33370186"
                                 z3="-1.04052096"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.05961874"
                                 y3="-2.30773884"
                                 z3="0.26573054"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.20115336"
                                 y3="1.41223532"
                                 z3="1.73492248"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.82945447"
                                 y3="0.50502875"
                                 z3="1.05225098"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.49029304"
                                 y3="-0.51917941"
                                 z3="2.09090051"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.64823754"
                                 y3="0.85163777"
                                 z3="3.05415952"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.86924132"
                                 y3="0.88180472"
                                 z3="-2.26600582"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.18926731"
                                 y3="2.38709508"
                                 z3="-2.63805174"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.64352922"
                                 y3="0.86311717"
                                 z3="-1.36135686"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.26771763"
                                 y3="2.18584988"
                                 z3="-0.83260866"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.68490772"
                                 y3="-2.45794768"
                                 z3="0.17406862"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.53385551"
                                 y3="1.35367748"
                                 z3="2.0950002"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.81975238"
                                 y3="1.11646597"
                                 z3="-2.15554746"/>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.08244815"
                                 y3="3.67137162"
                                 z3="0.84187992"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.00888499"
                                 y3="3.35309989"
                                 z3="1.88173735"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.13312758"
                                 y3="4.74199812"
                                 z3="0.81147025"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.11947246"
                                 y3="3.52948387"
                                 z3="0.53337761"/>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.71713988"
                                 y3="3.49854919"
                                 z3="-1.49876702"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.81606059"
                                 y3="4.58549894"
                                 z3="-1.46487891"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.4839378"
                                 y3="3.12910786"
                                 z3="-2.18395938"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.2661999"
                                 y3="3.26547276"
                                 z3="-1.9131275"/>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.2112602"
                                 y3="-1.10150082"
                                 z3="-3.59967367"/>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.85443413"
                                 y3="-1.25600181"
                                 z3="-3.42419722"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.36742713"
                                 y3="-0.04565525"
                                 z3="-3.82706239"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.49197576"
                                 y3="-1.66947462"
                                 z3="-4.48990031"/>
                           <atom elementType="C"
                                 id="a41"
                                 x3="0.80123928"
                                 y3="-3.07414521"
                                 z3="-2.21736402"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.97023215"
                                 y3="-3.5913332"
                                 z3="-3.16414327"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.48489377"
                                 y3="-3.51362973"
                                 z3="-1.48681113"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.22521903"
                                 y3="-3.27703964"
                                 z3="-1.90449962"/>
                           <atom elementType="C"
                                 id="a45"
                                 x3="0.3473663"
                                 y3="-0.41393558"
                                 z3="3.8193157"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.39112268"
                                 y3="-0.98001581"
                                 z3="4.75213677"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.05289699"
                                 y3="0.41486792"
                                 z3="3.91583288"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.66169637"
                                 y3="-0.00722093"
                                 z3="3.7230528"/>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-0.19461135"
                                 y3="-2.57809981"
                                 z3="2.73984411"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.2513356"
                                 y3="-2.31234103"
                                 z3="2.68241827"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.01529728"
                                 y3="-3.30388157"
                                 z3="1.9522952"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.02505435"
                                 y3="-3.07953688"
                                 z3="3.69564002"/>
                           <atom elementType="C"
                                 id="a53"
                                 x3="2.53721284"
                                 y3="-1.3706501"
                                 z3="-2.73982514"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.80593287"
                                 y3="-1.95002547"
                                 z3="-3.62680252"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.75871237"
                                 y3="-0.32037351"
                                 z3="-2.94327368"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.17391531"
                                 y3="-1.697871"
                                 z3="-1.91407738"/>
                           <atom elementType="C"
                                 id="a57"
                                 x3="2.3247458"
                                 y3="3.20754265"
                                 z3="0.37893021"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.53202152"
                                 y3="4.27985881"
                                 z3="0.33782064"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="2.480846"
                                 y3="2.87268963"
                                 z3="1.40711141"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="3.05051929"
                                 y3="2.69603026"
                                 z3="-0.25815164"/>
                           <atom elementType="C"
                                 id="a61"
                                 x3="2.16616298"
                                 y3="-1.77525199"
                                 z3="2.80355042"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="2.84166659"
                                 y3="-0.91830309"
                                 z3="2.74298235"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="2.31416137"
                                 y3="-2.25726343"
                                 z3="3.77328227"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="2.45147626"
                                 y3="-2.48734205"
                                 z3="2.02567823"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a53" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a61" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a10 a57" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                        </bondArray>
                        <formula concise="C18H42B3U">
                           <atomArray count="18 42 3 1" elementType="C H B U"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">486.6545099999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30.3BH4.U/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9;;;;/h10-12H,1-9H3;3*1H4;/q;3*-1;+3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,57,37,41,53,45,49,61,7,5,3,6,2,4,10,8,9;11;12;13;1/E:(1,2,3,4,5,6,7,8,9)(10,11,12)(13,14,15)(16,17,18);;;;/CRV:10.3,11.3,12.3,13.3,14.3,15.3;3*1-1;/rA:64UC3C3C3C3C3C3CCCB5B5B5HHHHHHHHHHHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s6;s1;s1;s1;s12;s12;s12;s12;s11;s11;s11;s11;s13;s13;s13;s13;s3;s5;s7;s10;s29;s29;s29;s10;s33;s33;s33;s8;s37;s37;s37;s8;s41;s41;s41;s9;s45;s45;s45;s9;s49;s49;s49;s8;s53;s53;s53;s10;s57;s57;s57;s9;s61;s61;s61;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.28650054</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00094822</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.06953587</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.94337419</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00026285</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.05065732</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="ridft">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">ridft</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node044.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">2022-11-19T02:02:38.365</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="U"
                                 id="a1"
                                 x3="-1.88057592"
                                 y3="-0.00340312"
                                 z3="-0.10316618"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.76368088"
                                 y3="-0.77372258"
                                 z3="-1.14383004"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.66465584"
                                 y3="-1.37959396"
                                 z3="0.1118955"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.58699157"
                                 y3="-0.6363491"
                                 z3="1.30122549"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.58007155"
                                 y3="0.7617676"
                                 z3="1.19236731"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.68852076"
                                 y3="1.42076854"
                                 z3="-0.04107297"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.74277829"
                                 y3="0.63072188"
                                 z3="-1.19379345"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.05017376"
                                 y3="-1.57967632"
                                 z3="-2.412026"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.69963464"
                                 y3="-1.33919992"
                                 z3="2.65589994"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.8860695"
                                 y3="2.93664899"
                                 z3="-0.08840384"/>
                           <atom elementType="B"
                                 id="a11"
                                 x3="-3.07836158"
                                 y3="0.57878285"
                                 z3="2.03825291"/>
                           <atom elementType="B"
                                 id="a12"
                                 x3="-2.80165558"
                                 y3="-2.26395252"
                                 z3="-0.73286082"/>
                           <atom elementType="B"
                                 id="a13"
                                 x3="-2.77097917"
                                 y3="1.62049738"
                                 z3="-1.82044789"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.10062785"
                                 y3="-1.75107023"
                                 z3="-1.62961435"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.68058682"
                                 y3="-1.42529283"
                                 z3="-0.46964086"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.24005471"
                                 y3="-3.33373452"
                                 z3="-1.04012848"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.0601245"
                                 y3="-2.30751953"
                                 z3="0.26610333"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.20134945"
                                 y3="1.41225256"
                                 z3="1.73470946"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.8294544"
                                 y3="0.50485925"
                                 z3="1.05183228"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.49039615"
                                 y3="-0.51918347"
                                 z3="2.09076474"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.64862024"
                                 y3="0.85162822"
                                 z3="3.05374033"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.8696985"
                                 y3="0.8812625"
                                 z3="-2.26610251"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.18916497"
                                 y3="2.38702781"
                                 z3="-2.63808596"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.64371925"
                                 y3="0.86354686"
                                 z3="-1.36089171"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.26739459"
                                 y3="2.18581286"
                                 z3="-0.8327343"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.68510468"
                                 y3="-2.45791306"
                                 z3="0.17408935"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.53404467"
                                 y3="1.35371218"
                                 z3="2.09502925"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.81905827"
                                 y3="1.11649131"
                                 z3="-2.15558948"/>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.08217769"
                                 y3="3.6713267"
                                 z3="0.84203982"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.00932499"
                                 y3="3.35304745"
                                 z3="1.88188176"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.13336448"
                                 y3="4.74196082"
                                 z3="0.81159575"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.11923237"
                                 y3="3.5294087"
                                 z3="0.53363249"/>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.71703826"
                                 y3="3.49866621"
                                 z3="-1.49870794"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.81606524"
                                 y3="4.58560475"
                                 z3="-1.46474807"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.48367621"
                                 y3="3.12922034"
                                 z3="-2.18407731"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.26639907"
                                 y3="3.26571431"
                                 z3="-1.91290542"/>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.21128903"
                                 y3="-1.10153589"
                                 z3="-3.59966395"/>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.85439125"
                                 y3="-1.25640346"
                                 z3="-3.42436856"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.36710458"
                                 y3="-0.04558269"
                                 z3="-3.82680233"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.49236872"
                                 y3="-1.66921278"
                                 z3="-4.48996649"/>
                           <atom elementType="C"
                                 id="a41"
                                 x3="0.80137391"
                                 y3="-3.07411886"
                                 z3="-2.21731312"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.97048651"
                                 y3="-3.59131433"
                                 z3="-3.16407095"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.48500935"
                                 y3="-3.5135329"
                                 z3="-1.48670163"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.22508967"
                                 y3="-3.27708531"
                                 z3="-1.90450427"/>
                           <atom elementType="C"
                                 id="a45"
                                 x3="0.34732993"
                                 y3="-0.41402321"
                                 z3="3.81943629"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.39119814"
                                 y3="-0.98019974"
                                 z3="4.75219377"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.05282969"
                                 y3="0.4148033"
                                 z3="3.9159915"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.66176092"
                                 y3="-0.0073479"
                                 z3="3.72330723"/>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-0.19458658"
                                 y3="-2.57814169"
                                 z3="2.73982274"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.25133585"
                                 y3="-2.31248984"
                                 z3="2.68213546"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.01562644"
                                 y3="-3.30408035"
                                 z3="1.95249831"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.02523727"
                                 y3="-3.07934537"
                                 z3="3.69577861"/>
                           <atom elementType="C"
                                 id="a53"
                                 x3="2.53722993"
                                 y3="-1.37054632"
                                 z3="-2.73975731"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.80600637"
                                 y3="-1.94991527"
                                 z3="-3.62672269"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.75869297"
                                 y3="-0.32026031"
                                 z3="-2.94319786"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.17391685"
                                 y3="-1.69773692"
                                 z3="-1.91398551"/>
                           <atom elementType="C"
                                 id="a57"
                                 x3="2.32492741"
                                 y3="3.20743767"
                                 z3="0.3787255"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.5322362"
                                 y3="4.27975075"
                                 z3="0.33765845"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="2.48117512"
                                 y3="2.87250874"
                                 z3="1.40686167"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="3.05058578"
                                 y3="2.69594505"
                                 z3="-0.25850243"/>
                           <atom elementType="C"
                                 id="a61"
                                 x3="2.16612076"
                                 y3="-1.77514995"
                                 z3="2.80343705"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="2.84156429"
                                 y3="-0.91815179"
                                 z3="2.74288895"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="2.3142307"
                                 y3="-2.2572397"
                                 z3="3.773114"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="2.45141806"
                                 y3="-2.48714983"
                                 z3="2.02547538"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a53" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a61" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a10 a57" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                        </bondArray>
                        <formula concise="C18H42B3U">
                           <atomArray count="18 42 3 1" elementType="C H B U"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">486.6545099999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30.3BH4.U/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9;;;;/h10-12H,1-9H3;3*1H4;/q;3*-1;+3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,57,37,41,53,45,49,61,7,5,3,6,2,4,10,8,9;11;12;13;1/E:(1,2,3,4,5,6,7,8,9)(10,11,12)(13,14,15)(16,17,18);;;;/CRV:10.3,11.3,12.3,13.3,14.3,15.3;3*1-1;/rA:64UC3C3C3C3C3C3CCCB5B5B5HHHHHHHHHHHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s6;s1;s1;s1;s12;s12;s12;s12;s11;s11;s11;s11;s13;s13;s13;s13;s3;s5;s7;s10;s29;s29;s29;s10;s33;s33;s33;s8;s37;s37;s37;s8;s41;s41;s41;s9;s45;s45;s45;s9;s49;s49;s49;s8;s53;s53;s53;s10;s57;s57;s57;s9;s61;s61;s61;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.28634802</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00100805</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.06960853</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.94325155</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00030864</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.05071336</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="force">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">force</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node002.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">4 Jul 2018 at 18:12:42</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2022-11-19T21:34:56.091</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="U"
                                 id="a1"
                                 x3="-1.88057592"
                                 y3="-0.00340312"
                                 z3="-0.10316618"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.76368088"
                                 y3="-0.77372258"
                                 z3="-1.14383004"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.66465584"
                                 y3="-1.37959396"
                                 z3="0.1118955"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.58699157"
                                 y3="-0.6363491"
                                 z3="1.30122549"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.58007155"
                                 y3="0.7617676"
                                 z3="1.19236731"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.68852076"
                                 y3="1.42076854"
                                 z3="-0.04107297"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.74277829"
                                 y3="0.63072188"
                                 z3="-1.19379345"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.05017376"
                                 y3="-1.57967632"
                                 z3="-2.412026"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.69963464"
                                 y3="-1.33919992"
                                 z3="2.65589994"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.8860695"
                                 y3="2.93664899"
                                 z3="-0.08840384"/>
                           <atom elementType="B"
                                 id="a11"
                                 x3="-3.07836158"
                                 y3="0.57878285"
                                 z3="2.03825291"/>
                           <atom elementType="B"
                                 id="a12"
                                 x3="-2.80165558"
                                 y3="-2.26395252"
                                 z3="-0.73286082"/>
                           <atom elementType="B"
                                 id="a13"
                                 x3="-2.77097917"
                                 y3="1.62049738"
                                 z3="-1.82044789"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.10062785"
                                 y3="-1.75107023"
                                 z3="-1.62961435"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.68058682"
                                 y3="-1.42529283"
                                 z3="-0.46964086"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.24005471"
                                 y3="-3.33373452"
                                 z3="-1.04012848"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.0601245"
                                 y3="-2.30751953"
                                 z3="0.26610333"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.20134945"
                                 y3="1.41225256"
                                 z3="1.73470946"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.8294544"
                                 y3="0.50485925"
                                 z3="1.05183228"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.49039615"
                                 y3="-0.51918347"
                                 z3="2.09076474"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.64862024"
                                 y3="0.85162822"
                                 z3="3.05374033"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.8696985"
                                 y3="0.8812625"
                                 z3="-2.26610251"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.18916497"
                                 y3="2.38702781"
                                 z3="-2.63808596"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.64371925"
                                 y3="0.86354686"
                                 z3="-1.36089171"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.26739459"
                                 y3="2.18581286"
                                 z3="-0.8327343"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.68510468"
                                 y3="-2.45791306"
                                 z3="0.17408935"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.53404467"
                                 y3="1.35371218"
                                 z3="2.09502925"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.81905827"
                                 y3="1.11649131"
                                 z3="-2.15558948"/>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.08217769"
                                 y3="3.6713267"
                                 z3="0.84203982"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.00932499"
                                 y3="3.35304745"
                                 z3="1.88188176"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.13336448"
                                 y3="4.74196082"
                                 z3="0.81159575"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.11923237"
                                 y3="3.5294087"
                                 z3="0.53363249"/>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.71703826"
                                 y3="3.49866621"
                                 z3="-1.49870794"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.81606524"
                                 y3="4.58560475"
                                 z3="-1.46474807"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.48367621"
                                 y3="3.12922034"
                                 z3="-2.18407731"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.26639907"
                                 y3="3.26571431"
                                 z3="-1.91290542"/>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.21128903"
                                 y3="-1.10153589"
                                 z3="-3.59966395"/>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.85439125"
                                 y3="-1.25640346"
                                 z3="-3.42436856"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.36710458"
                                 y3="-0.04558269"
                                 z3="-3.82680233"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.49236872"
                                 y3="-1.66921278"
                                 z3="-4.48996649"/>
                           <atom elementType="C"
                                 id="a41"
                                 x3="0.80137391"
                                 y3="-3.07411886"
                                 z3="-2.21731312"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.97048651"
                                 y3="-3.59131433"
                                 z3="-3.16407095"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.48500935"
                                 y3="-3.5135329"
                                 z3="-1.48670163"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.22508967"
                                 y3="-3.27708531"
                                 z3="-1.90450427"/>
                           <atom elementType="C"
                                 id="a45"
                                 x3="0.34732993"
                                 y3="-0.41402321"
                                 z3="3.81943629"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.39119814"
                                 y3="-0.98019974"
                                 z3="4.75219377"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.05282969"
                                 y3="0.4148033"
                                 z3="3.9159915"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.66176092"
                                 y3="-0.0073479"
                                 z3="3.72330723"/>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-0.19458658"
                                 y3="-2.57814169"
                                 z3="2.73982274"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.25133585"
                                 y3="-2.31248984"
                                 z3="2.68213546"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.01562644"
                                 y3="-3.30408035"
                                 z3="1.95249831"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.02523727"
                                 y3="-3.07934537"
                                 z3="3.69577861"/>
                           <atom elementType="C"
                                 id="a53"
                                 x3="2.53722993"
                                 y3="-1.37054632"
                                 z3="-2.73975731"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.80600637"
                                 y3="-1.94991527"
                                 z3="-3.62672269"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.75869297"
                                 y3="-0.32026031"
                                 z3="-2.94319786"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.17391685"
                                 y3="-1.69773692"
                                 z3="-1.91398551"/>
                           <atom elementType="C"
                                 id="a57"
                                 x3="2.32492741"
                                 y3="3.20743767"
                                 z3="0.3787255"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.5322362"
                                 y3="4.27975075"
                                 z3="0.33765845"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="2.48117512"
                                 y3="2.87250874"
                                 z3="1.40686167"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="3.05058578"
                                 y3="2.69594505"
                                 z3="-0.25850243"/>
                           <atom elementType="C"
                                 id="a61"
                                 x3="2.16612076"
                                 y3="-1.77514995"
                                 z3="2.80343705"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="2.84156429"
                                 y3="-0.91815179"
                                 z3="2.74288895"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="2.3142307"
                                 y3="-2.2572397"
                                 z3="3.773114"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="2.45141806"
                                 y3="-2.48714983"
                                 z3="2.02547538"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a53" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a61" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a10 a57" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                        </bondArray>
                        <formula concise="C18H42B3U">
                           <atomArray count="18 42 3 1" elementType="C H B U"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">486.6545099999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30.3BH4.U/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9;;;;/h10-12H,1-9H3;3*1H4;/q;3*-1;+3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,57,37,41,53,45,49,61,7,5,3,6,2,4,10,8,9;11;12;13;1/E:(1,2,3,4,5,6,7,8,9)(10,11,12)(13,14,15)(16,17,18);;;;/CRV:10.3,11.3,12.3,13.3,14.3,15.3;3*1-1;/rA:64UC3C3C3C3C3C3CCCB5B5B5HHHHHHHHHHHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s6;s1;s1;s1;s12;s12;s12;s12;s11;s11;s11;s11;s13;s13;s13;s13;s3;s5;s7;s10;s29;s29;s29;s10;s33;s33;s33;s8;s37;s37;s37;s8;s41;s41;s41;s9;s45;s45;s45;s9;s49;s49;s49;s8;s53;s53;s53;s10;s57;s57;s57;s9;s61;s61;s61;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.28634802</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00100805</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.06960853</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.94325155</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00030864</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.05071336</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="freeh">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">freeh</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-11-03T02:45:32.804</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.28634802</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00100805</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.06960853</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.94325155</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00030864</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.05071336</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2023-11-03T02:45:32.821</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                        id="a11"
                        x3="-3.07836158"
                        y3="0.57878285"
                        z3="2.03825291"/>
                  <atom elementType="B"
                        id="a12"
                        x3="-2.80165558"
                        y3="-2.26395252"
                        z3="-0.73286082"/>
                  <atom elementType="B"
                        id="a13"
                        x3="-2.77097917"
                        y3="1.62049738"
                        z3="-1.82044789"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.10062785"
                        y3="-1.75107023"
                        z3="-1.62961435"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.68058682"
                        y3="-1.42529283"
                        z3="-0.46964086"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.24005471"
                        y3="-3.33373452"
                        z3="-1.04012848"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.0601245"
                        y3="-2.30751953"
                        z3="0.26610333"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.20134945"
                        y3="1.41225256"
                        z3="1.73470946"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.8294544"
                        y3="0.50485925"
                        z3="1.05183228"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.49039615"
                        y3="-0.51918347"
                        z3="2.09076474"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.64862024"
                        y3="0.85162822"
                        z3="3.05374033"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.8696985"
                        y3="0.8812625"
                        z3="-2.26610251"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.18916497"
                        y3="2.38702781"
                        z3="-2.63808596"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.64371925"
                        y3="0.86354686"
                        z3="-1.36089171"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.26739459"
                        y3="2.18581286"
                        z3="-0.8327343"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.68510468"
                        y3="-2.45791306"
                        z3="0.17408935"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.53404467"
                        y3="1.35371218"
                        z3="2.09502925"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.81905827"
                        y3="1.11649131"
                        z3="-2.15558948"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.08217769"
                        y3="3.6713267"
                        z3="0.84203982"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.00932499"
                        y3="3.35304745"
                        z3="1.88188176"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.13336448"
                        y3="4.74196082"
                        z3="0.81159575"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.11923237"
                        y3="3.5294087"
                        z3="0.53363249"/>
                  <atom elementType="C"
                        id="a33"
                        x3="0.71703826"
                        y3="3.49866621"
                        z3="-1.49870794"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.81606524"
                        y3="4.58560475"
                        z3="-1.46474807"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.48367621"
                        y3="3.12922034"
                        z3="-2.18407731"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.26639907"
                        y3="3.26571431"
                        z3="-1.91290542"/>
                  <atom elementType="C"
                        id="a37"
                        x3="0.21128903"
                        y3="-1.10153589"
                        z3="-3.59966395"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.85439125"
                        y3="-1.25640346"
                        z3="-3.42436856"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.36710458"
                        y3="-0.04558269"
                        z3="-3.82680233"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.49236872"
                        y3="-1.66921278"
                        z3="-4.48996649"/>
                  <atom elementType="C"
                        id="a41"
                        x3="0.80137391"
                        y3="-3.07411886"
                        z3="-2.21731312"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.97048651"
                        y3="-3.59131433"
                        z3="-3.16407095"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.48500935"
                        y3="-3.5135329"
                        z3="-1.48670163"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.22508967"
                        y3="-3.27708531"
                        z3="-1.90450427"/>
                  <atom elementType="C"
                        id="a45"
                        x3="0.34732993"
                        y3="-0.41402321"
                        z3="3.81943629"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.39119814"
                        y3="-0.98019974"
                        z3="4.75219377"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.05282969"
                        y3="0.4148033"
                        z3="3.9159915"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.66176092"
                        y3="-0.0073479"
                        z3="3.72330723"/>
                  <atom elementType="C"
                        id="a49"
                        x3="-0.19458658"
                        y3="-2.57814169"
                        z3="2.73982274"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.25133585"
                        y3="-2.31248984"
                        z3="2.68213546"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.01562644"
                        y3="-3.30408035"
                        z3="1.95249831"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.02523727"
                        y3="-3.07934537"
                        z3="3.69577861"/>
                  <atom elementType="C"
                        id="a53"
                        x3="2.53722993"
                        y3="-1.37054632"
                        z3="-2.73975731"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.80600637"
                        y3="-1.94991527"
                        z3="-3.62672269"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.75869297"
                        y3="-0.32026031"
                        z3="-2.94319786"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.17391685"
                        y3="-1.69773692"
                        z3="-1.91398551"/>
                  <atom elementType="C"
                        id="a57"
                        x3="2.32492741"
                        y3="3.20743767"
                        z3="0.3787255"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.5322362"
                        y3="4.27975075"
                        z3="0.33765845"/>
                  <atom elementType="H"
                        id="a59"
                        x3="2.48117512"
                        y3="2.87250874"
                        z3="1.40686167"/>
                  <atom elementType="H"
                        id="a60"
                        x3="3.05058578"
                        y3="2.69594505"
                        z3="-0.25850243"/>
                  <atom elementType="C"
                        id="a61"
                        x3="2.16612076"
                        y3="-1.77514995"
                        z3="2.80343705"/>
                  <atom elementType="H"
                        id="a62"
                        x3="2.84156429"
                        y3="-0.91815179"
                        z3="2.74288895"/>
                  <atom elementType="H"
                        id="a63"
                        x3="2.3142307"
                        y3="-2.2572397"
                        z3="3.773114"/>
                  <atom elementType="H"
                        id="a64"
                        x3="2.45141806"
                        y3="-2.48714983"
                        z3="2.02547538"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a53" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a61" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a10 a57" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
               </bondArray>
               <formula concise="C18H42B3U">
                  <atomArray count="18 42 3 1" elementType="C H B U"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">486.6545099999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H30.3BH4.U/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9;;;;/h10-12H,1-9H3;3*1H4;/q;3*-1;+3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,57,37,41,53,45,49,61,7,5,3,6,2,4,10,8,9;11;12;13;1/E:(1,2,3,4,5,6,7,8,9)(10,11,12)(13,14,15)(16,17,18);;;;/CRV:10.3,11.3,12.3,13.3,14.3,15.3;3*1-1;/rA:64UC3C3C3C3C3C3CCCB5B5B5HHHHHHHHHHHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s6;s1;s1;s1;s12;s12;s12;s12;s11;s11;s11;s11;s13;s13;s13;s13;s3;s5;s7;s10;s29;s29;s29;s10;s33;s33;s33;s8;s37;s37;s37;s8;s41;s41;s41;s9;s45;s45;s45;s9;s49;s49;s49;s8;s53;s53;s53;s10;s57;s57;s57;s9;s61;s61;s61;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1002</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">100</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1002</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">100</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">0.0000008</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">0.0001136</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">0.0000258</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">0.0006782</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">0.0000954</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">1002</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">100</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1002</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">100</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">96a|97a|98a|99a|100a|101a|102a|103a|104a|105a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.30172 -0.30098 -0.19430 -0.18727 -0.18430 -0.06425 -0.05476 -0.02370 -0.01157 -0.00652</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-8.2104 -8.1902 -5.2872 -5.0959 -5.0150 -1.7484 -1.4901 -0.6448 -0.3147 -0.1774</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">93a|94a|95a|96a|97a|98a|99a|100a|101a|102a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.32441 -0.32040 -0.32010 -0.29913 -0.29825 -0.06453 -0.06434 -0.00749 0.00425 0.01112</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-8.8278 -8.7185 -8.7104 -8.1399 -8.1159 -1.7560 -1.7507 -0.2037 0.1156 0.3026</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">3.75821569</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">197.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-197.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">3.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-29.189156 32.537975 3.348818 0.306538 -0.257825 0.048713 -1.335980 1.531051 0.195071</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">8.5272</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-140.563057</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">18.971465</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">2000.298797 -2153.459761 -153.160964 2706.815929 -2841.059579 -134.243650 2700.986260 -2835.270815 -134.284556 3.079442 -3.101586 -0.022143 -69.553170 68.592803 -0.960367 -4.306464 4.442442 0.135978</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">1002</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">100</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1002</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">100</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">0.0000008</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">0.0001136</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">0.0000258</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">0.0006782</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">0.0000954</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">1002</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">100</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1002</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">100</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">96a|97a|98a|99a|100a|101a|102a|103a|104a|105a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.30172 -0.30098 -0.19430 -0.18727 -0.18430 -0.06425 -0.05476 -0.02370 -0.01157 -0.00652</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-8.2104 -8.1902 -5.2872 -5.0959 -5.0150 -1.7484 -1.4901 -0.6448 -0.3147 -0.1774</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">93a|94a|95a|96a|97a|98a|99a|100a|101a|102a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.32441 -0.32040 -0.32010 -0.29913 -0.29825 -0.06453 -0.06434 -0.00749 0.00425 0.01112</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-8.8278 -8.7185 -8.7104 -8.1399 -8.1159 -1.7560 -1.7507 -0.2037 0.1156 0.3026</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">3.75821569</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">197.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-197.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">3.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-29.189156 32.537975 3.348818 0.306538 -0.257825 0.048713 -1.335980 1.531051 0.195071</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">8.5272</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-140.563057</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">18.971465</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">2000.298797 -2153.459761 -153.160964 2706.815929 -2841.059579 -134.243650 2700.986260 -2835.270815 -134.284556 3.079442 -3.101586 -0.022143 -69.553170 68.592803 -0.960367 -4.306464 4.442442 0.135978</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">1002</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">100</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1002</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">100</scalar>
               </module>
               <module cmlx:templateRef="energy" dictRef="cc:userDefinedModule">
                  <list>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrgfe"
                             units="nonsi:hartree">0.49335360493999997</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.583884924602</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.80552</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.584829506506</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-1261.5009423690599</scalar>
                  </list>
               </module>
               <module dictRef="cc:userDefinedModule" id="roots">
                  <module cmlx:templateRef="totalroots">
                     <scalar dataType="xsd:integer" dictRef="t:number">186</scalar>
                  </module>
               </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">1-100</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">1-97</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
