<?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: 960 MiB</scalar>
               </parameter>
               <parameter dictRef="cc:date">
                  <scalar dataType="xsd:date">2022-11-19T00:40:00.512</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">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1-3,5-7,9-11,13-15,17-19,21-23</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">4,8,12,16,20,24-30,35-46</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>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">u</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">31</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">b</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">32-34</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>
                  </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="C"
                        id="a1"
                        x3="-1.2344002"
                        y3="0.49357768"
                        z3="3.7252222"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.17024622"
                        y3="1.39666216"
                        z3="3.68709686"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.31944915"
                        y3="1.82325825"
                        z3="2.47964373"/>
                  <atom elementType="H"
                        id="a4"
                        x3="1.14815315"
                        y3="2.51647838"
                        z3="2.47488576"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.23349246"
                        y3="1.38305327"
                        z3="1.26040712"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.29685006"
                        y3="0.44841838"
                        z3="1.29981969"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.77429826"
                        y3="0.02544284"
                        z3="2.55624661"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.58590665"
                        y3="-0.6853335"
                        z3="2.61167068"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.75761749"
                        y3="3.29185746"
                        z3="-1.30150151"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.20943178"
                        y3="2.80976054"
                        z3="-2.49136889"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.20315977"
                        y3="1.87913368"
                        z3="-2.45071128"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.19831182"
                        y3="1.51209759"
                        z3="-3.38421223"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.3111759"
                        y3="1.39943787"
                        z3="-1.22987912"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.26151438"
                        y3="1.87139294"
                        z3="-0.02358489"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.29870138"
                        y3="2.82216426"
                        z3="-0.09880615"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.7521555"
                        y3="3.19644448"
                        z3="0.80742745"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.51225846"
                        y3="-1.41621116"
                        z3="-1.10712257"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.06318302"
                        y3="-0.92002142"
                        z3="-2.33251148"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.02875492"
                        y3="-0.02230097"
                        z3="-2.36752873"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.68674525"
                        y3="0.33268634"
                        z3="-3.32875922"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.40976486"
                        y3="0.43863463"
                        z3="-1.1886249"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.88478107"
                        y3="-0.04113846"
                        z3="0.05629237"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.92875357"
                        y3="-0.98775069"
                        z3="0.05723349"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.28712015"
                        y3="-1.3915676"
                        z3="0.99310272"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.58089852"
                        y3="3.16096558"
                        z3="-3.4463717"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.55592777"
                        y3="4.02366742"
                        z3="-1.32483056"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.2746032"
                        y3="1.75656"
                        z3="4.60686566"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.62492652"
                        y3="0.14914165"
                        z3="4.67507442"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.51773575"
                        y3="-1.25466996"
                        z3="-3.25705858"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.31479004"
                        y3="-2.14292167"
                        z3="-1.07249614"/>
                  <atom elementType="U"
                        id="a31"
                        x3="0.97157334"
                        y3="-1.09366602"
                        z3="-0.03304915"/>
                  <atom elementType="B"
                        id="a32"
                        x3="0.5398108"
                        y3="-2.7790326"
                        z3="1.78226646"/>
                  <atom elementType="B"
                        id="a33"
                        x3="0.90720404"
                        y3="-2.32677839"
                        z3="-2.2235335"/>
                  <atom elementType="B"
                        id="a34"
                        x3="3.33725384"
                        y3="-0.29219898"
                        z3="0.26870128"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.48534186"
                        y3="-2.53904133"
                        z3="1.11428934"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.91965288"
                        y3="-1.67964937"
                        z3="2.2277371"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.47497413"
                        y3="0.05104619"
                        z3="0.40532725"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.84058649"
                        y3="0.07210605"
                        z3="-0.81404927"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.58015919"
                        y3="0.14458767"
                        z3="1.15834517"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.20033316"
                        y3="-1.53174161"
                        z3="0.30145668"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.90558675"
                        y3="-2.9374288"
                        z3="-3.25213842"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.13818104"
                        y3="-2.47559324"
                        z3="-1.56159024"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.0376785"
                        y3="-1.0968565"
                        z3="-2.38015951"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.8374377"
                        y3="-2.66333778"
                        z3="-1.46312193"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.36863725"
                        y3="-3.60064602"
                        z3="2.63467561"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.40451791"
                        y3="-3.12068922"
                        z3="0.9492223"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
               </bondArray>
               <formula concise="C18H24B3U">
                  <atomArray count="18 24 3 1" elementType="C H B U"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">486.65450999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H12.3BH4.U/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;;;;/h1-12H;3*1H4;/q;3*-1;+3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,17,18,9,10,7,3,23,15,19,11,6,5,22,14,21,13;32;33;34;31/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;3*1-1;/rA:46C3C3C3HC3C3C3HC3C3C3HC3C3C3HC3C3C3HC3C3C3HHHHHHHUB5B5B5HHHHHHHHHHHH/rB:s1;s2;s3;s3;s5;s1s6;s7;;s9;s10;s11;s11;s5s13;s9s14;s15;;s17;s18;s19;s13s19;s6s21;s17s22;s23;s10;s9;s2;s1;s18;s17;;s31;s31;s31;s32;s32;s34;s34;s34;s34;s33;s33;s33;s33;s32;s32;/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">c h u b</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">18 24 1 3</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">46 8 168 46</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">31 6 99 31</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVP def2-TZVP def-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[5s3p2d1f|11s6p2d1f] [3s1p|5s1p] [10s9p5d4f1g|14s13p10d8f1g] [5s3p2d1f|11s6p2d1f]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="1138" startLine="1138">
                     <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="1565" startLine="1565">
                     <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">c h u b</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">18 24 1 3</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">46 8 168 46</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">31 6 99 31</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVP def2-TZVP def-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[5s3p2d1f|11s6p2d1f] [3s1p|5s1p] [10s9p5d4f1g|14s13p10d8f1g] [5s3p2d1f|11s6p2d1f]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="2576" startLine="2576">
                     <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">c h u b</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">18 24 1 3</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">46 8 168 46</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">31 6 99 31</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVP def2-TZVP def-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[5s3p2d1f|11s6p2d1f] [3s1p|5s1p] [10s9p5d4f1g|14s13p10d8f1g] [5s3p2d1f|11s6p2d1f]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="3052" startLine="3052">
                     <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="8897" startLine="8897">
                     <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">node062.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">9 Jul 2018 at 10:31:25</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Local memory allocated for RDGRAD: 8 MiB</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="statpt">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">statpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node062.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">2022-11-19T00:40:57.507</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.234371"
                                 y3="0.49359231"
                                 z3="3.72522756"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.17020869"
                                 y3="1.39666709"
                                 z3="3.68709127"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.31948905"
                                 y3="1.82324218"
                                 z3="2.47962996"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.14820139"
                                 y3="2.51645073"
                                 z3="2.47486604"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.23346704"
                                 y3="1.38304085"
                                 z3="1.26039624"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.29683849"
                                 y3="0.44842333"
                                 z3="1.29982023"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.77428916"
                                 y3="0.0254732"
                                 z3="2.55625563"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.58590342"
                                 y3="-0.68529425"
                                 z3="2.61168532"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.75759794"
                                 y3="3.2918588"
                                 z3="-1.30152763"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.20941675"
                                 y3="2.80974594"
                                 z3="-2.49139255"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.2031603"
                                 y3="1.87909903"
                                 z3="-2.45072998"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.19828392"
                                 y3="1.51202327"
                                 z3="-3.38422459"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.31117462"
                                 y3="1.39940956"
                                 z3="-1.22989177"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.26152035"
                                 y3="1.87137601"
                                 z3="-0.02360257"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.29870567"
                                 y3="2.82214585"
                                 z3="-0.09883166"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.75216182"
                                 y3="3.19643546"
                                 z3="0.80739531"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.51231238"
                                 y3="-1.41618239"
                                 z3="-1.10708694"/>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.06321756"
                                 y3="-0.92003453"
                                 z3="-2.3324871"/>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.02878543"
                                 y3="-0.02231452"
                                 z3="-2.36751819"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.68673571"
                                 y3="0.33259312"
                                 z3="-3.32876201"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.40978178"
                                 y3="0.43862557"
                                 z3="-1.1886219"/>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.88477879"
                                 y3="-0.04115475"
                                 z3="0.05630102"/>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.92875817"
                                 y3="-0.98775873"
                                 z3="0.05725895"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.28715843"
                                 y3="-1.39153549"
                                 z3="0.99313172"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.58084716"
                                 y3="3.16098356"
                                 z3="-3.44639579"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.55587201"
                                 y3="4.02370538"
                                 z3="-1.32486278"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.27465146"
                                 y3="1.75656815"
                                 z3="4.60685135"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.62488746"
                                 y3="0.14915279"
                                 z3="4.67508078"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.5177425"
                                 y3="-1.25472607"
                                 z3="-3.25703049"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.3148604"
                                 y3="-2.14287141"
                                 z3="-1.07244684"/>
                           <atom elementType="U"
                                 id="a31"
                                 x3="0.97156828"
                                 y3="-1.09364122"
                                 z3="-0.03304546"/>
                           <atom elementType="B"
                                 id="a32"
                                 x3="0.53973703"
                                 y3="-2.77906919"
                                 z3="1.78219712"/>
                           <atom elementType="B"
                                 id="a33"
                                 x3="0.90729114"
                                 y3="-2.32671151"
                                 z3="-2.22356017"/>
                           <atom elementType="B"
                                 id="a34"
                                 x3="3.33724891"
                                 y3="-0.2922019"
                                 z3="0.26880529"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.485431"
                                 y3="-2.53893399"
                                 z3="1.11429154"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.91974129"
                                 y3="-1.67975213"
                                 z3="2.2276922"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.4749766"
                                 y3="0.05100086"
                                 z3="0.40546577"/>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.84065269"
                                 y3="0.07202331"
                                 z3="-0.81400415"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.580119"
                                 y3="0.14469576"
                                 z3="1.15836459"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.20027853"
                                 y3="-1.53173497"
                                 z3="0.30165503"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.90571442"
                                 y3="-2.93733039"
                                 z3="-3.25218326"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.13801372"
                                 y3="-2.47574656"
                                 z3="-1.56153418"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.03751713"
                                 y3="-1.09676005"
                                 z3="-2.38016294"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.83763461"
                                 y3="-2.66310489"
                                 z3="-1.46321714"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.3685468"
                                 y3="-3.60070208"
                                 z3="2.63458279"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.40434938"
                                 y3="-3.12077109"
                                 z3="0.94907438"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a44" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a33 a41" order="S"/>
                           <bond atomRefs2="a34 a40" order="S"/>
                           <bond atomRefs2="a34 a39" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                        </bondArray>
                        <formula concise="C18H24B3U">
                           <atomArray count="18 24 3 1" elementType="C H B U"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">486.65450999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12.3BH4.U/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;;;;/h1-12H;3*1H4;/q;3*-1;+3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,17,18,9,10,7,3,23,15,19,11,6,5,22,14,21,13;32;33;34;31/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;3*1-1;/rA:46C3C3C3HC3C3C3HC3C3C3HC3C3C3HC3C3C3HC3C3C3HHHHHHHUB5B5B5HHHHHHHHHHHH/rB:s1;s2;s3;s3;s5;s1s6;s7;;s9;s10;s11;s11;s5s13;s9s14;s15;;s17;s18;s19;s13s19;s6s21;s17s22;s23;s10;s9;s2;s1;s18;s17;;s31;s31;s31;s32;s32;s34;s34;s34;s34;s33;s33;s33;s33;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.42302471</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.47509143</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.01364692</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.26534735</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.29758855</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00826985</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">node062.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">2022-11-19T00:40:59.296</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.2344002"
                                 y3="0.49357768"
                                 z3="3.7252222"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.17024622"
                                 y3="1.39666216"
                                 z3="3.68709686"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.31944915"
                                 y3="1.82325824"
                                 z3="2.47964373"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.14815315"
                                 y3="2.51647838"
                                 z3="2.47488576"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.23349246"
                                 y3="1.38305327"
                                 z3="1.26040712"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.29685006"
                                 y3="0.44841838"
                                 z3="1.29981969"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.77429826"
                                 y3="0.02544285"
                                 z3="2.55624661"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.58590664"
                                 y3="-0.6853335"
                                 z3="2.61167068"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.75761749"
                                 y3="3.29185745"
                                 z3="-1.30150151"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.20943178"
                                 y3="2.80976054"
                                 z3="-2.49136889"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.20315977"
                                 y3="1.87913368"
                                 z3="-2.45071128"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.19831182"
                                 y3="1.51209759"
                                 z3="-3.38421223"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.3111759"
                                 y3="1.39943787"
                                 z3="-1.22987911"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.26151437"
                                 y3="1.87139294"
                                 z3="-0.02358488"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.29870138"
                                 y3="2.82216426"
                                 z3="-0.09880615"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.7521555"
                                 y3="3.19644448"
                                 z3="0.80742745"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.51225846"
                                 y3="-1.41621116"
                                 z3="-1.10712257"/>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.06318302"
                                 y3="-0.92002142"
                                 z3="-2.33251148"/>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.02875491"
                                 y3="-0.02230097"
                                 z3="-2.36752873"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.68674525"
                                 y3="0.33268634"
                                 z3="-3.32875922"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.40976486"
                                 y3="0.43863463"
                                 z3="-1.1886249"/>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.88478107"
                                 y3="-0.04113846"
                                 z3="0.05629237"/>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.92875358"
                                 y3="-0.98775069"
                                 z3="0.05723349"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.28712015"
                                 y3="-1.3915676"
                                 z3="0.99310272"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.58089852"
                                 y3="3.16096558"
                                 z3="-3.4463717"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.55592777"
                                 y3="4.02366742"
                                 z3="-1.32483056"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.2746032"
                                 y3="1.75656"
                                 z3="4.60686567"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.62492652"
                                 y3="0.14914165"
                                 z3="4.67507443"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.51773575"
                                 y3="-1.25466996"
                                 z3="-3.25705858"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.31479004"
                                 y3="-2.14292167"
                                 z3="-1.07249614"/>
                           <atom elementType="U"
                                 id="a31"
                                 x3="0.97157334"
                                 y3="-1.09366602"
                                 z3="-0.03304915"/>
                           <atom elementType="B"
                                 id="a32"
                                 x3="0.5398108"
                                 y3="-2.7790326"
                                 z3="1.78226646"/>
                           <atom elementType="B"
                                 id="a33"
                                 x3="0.90720404"
                                 y3="-2.32677839"
                                 z3="-2.2235335"/>
                           <atom elementType="B"
                                 id="a34"
                                 x3="3.33725385"
                                 y3="-0.29219898"
                                 z3="0.26870128"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.48534186"
                                 y3="-2.53904133"
                                 z3="1.11428934"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.91965288"
                                 y3="-1.67964938"
                                 z3="2.2277371"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.47497413"
                                 y3="0.0510462"
                                 z3="0.40532725"/>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.84058649"
                                 y3="0.07210605"
                                 z3="-0.81404927"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.58015919"
                                 y3="0.14458767"
                                 z3="1.15834516"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.20033317"
                                 y3="-1.53174161"
                                 z3="0.30145668"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.90558675"
                                 y3="-2.9374288"
                                 z3="-3.25213842"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.13818104"
                                 y3="-2.47559324"
                                 z3="-1.56159024"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.0376785"
                                 y3="-1.0968565"
                                 z3="-2.38015951"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.8374377"
                                 y3="-2.66333778"
                                 z3="-1.46312193"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.36863724"
                                 y3="-3.60064602"
                                 z3="2.63467561"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.40451791"
                                 y3="-3.12068922"
                                 z3="0.9492223"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a44" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a33 a41" order="S"/>
                           <bond atomRefs2="a34 a40" order="S"/>
                           <bond atomRefs2="a34 a39" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                        </bondArray>
                        <formula concise="C18H24B3U">
                           <atomArray count="18 24 3 1" elementType="C H B U"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">486.65450999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12.3BH4.U/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;;;;/h1-12H;3*1H4;/q;3*-1;+3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,17,18,9,10,7,3,23,15,19,11,6,5,22,14,21,13;32;33;34;31/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;3*1-1;/rA:46C3C3C3HC3C3C3HC3C3C3HC3C3C3HC3C3C3HC3C3C3HHHHHHHUB5B5B5HHHHHHHHHHHH/rB:s1;s2;s3;s3;s5;s1s6;s7;;s9;s10;s11;s11;s5s13;s9s14;s15;;s17;s18;s19;s13s19;s6s21;s17s22;s23;s10;s9;s2;s1;s18;s17;;s31;s31;s31;s32;s32;s34;s34;s34;s34;s33;s33;s33;s33;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.42302918</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.47510943</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.01364914</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.26535105</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.29760266</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00827149</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">node062.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">2022-11-19T00:40:00.512</scalar>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Local memory allocated for RDGRAD: 8 MiB</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="statpt">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">statpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node062.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">2022-11-19T00:40:57.507</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.234371"
                                 y3="0.49359231"
                                 z3="3.72522756"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.17020869"
                                 y3="1.39666709"
                                 z3="3.68709127"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.31948905"
                                 y3="1.82324218"
                                 z3="2.47962996"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.14820139"
                                 y3="2.51645073"
                                 z3="2.47486604"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.23346704"
                                 y3="1.38304085"
                                 z3="1.26039624"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.29683849"
                                 y3="0.44842333"
                                 z3="1.29982023"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.77428916"
                                 y3="0.0254732"
                                 z3="2.55625563"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.58590342"
                                 y3="-0.68529425"
                                 z3="2.61168532"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.75759794"
                                 y3="3.2918588"
                                 z3="-1.30152763"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.20941675"
                                 y3="2.80974594"
                                 z3="-2.49139255"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.2031603"
                                 y3="1.87909903"
                                 z3="-2.45072998"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.19828392"
                                 y3="1.51202327"
                                 z3="-3.38422459"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.31117462"
                                 y3="1.39940956"
                                 z3="-1.22989177"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.26152035"
                                 y3="1.87137601"
                                 z3="-0.02360257"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.29870567"
                                 y3="2.82214585"
                                 z3="-0.09883166"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.75216182"
                                 y3="3.19643546"
                                 z3="0.80739531"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.51231238"
                                 y3="-1.41618239"
                                 z3="-1.10708694"/>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.06321756"
                                 y3="-0.92003453"
                                 z3="-2.3324871"/>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.02878543"
                                 y3="-0.02231452"
                                 z3="-2.36751819"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.68673571"
                                 y3="0.33259312"
                                 z3="-3.32876201"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.40978178"
                                 y3="0.43862557"
                                 z3="-1.1886219"/>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.88477879"
                                 y3="-0.04115475"
                                 z3="0.05630102"/>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.92875817"
                                 y3="-0.98775873"
                                 z3="0.05725895"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.28715843"
                                 y3="-1.39153549"
                                 z3="0.99313172"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.58084716"
                                 y3="3.16098356"
                                 z3="-3.44639579"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.55587201"
                                 y3="4.02370538"
                                 z3="-1.32486278"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.27465146"
                                 y3="1.75656815"
                                 z3="4.60685135"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.62488746"
                                 y3="0.14915279"
                                 z3="4.67508078"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.5177425"
                                 y3="-1.25472607"
                                 z3="-3.25703049"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.3148604"
                                 y3="-2.14287141"
                                 z3="-1.07244684"/>
                           <atom elementType="U"
                                 id="a31"
                                 x3="0.97156828"
                                 y3="-1.09364122"
                                 z3="-0.03304546"/>
                           <atom elementType="B"
                                 id="a32"
                                 x3="0.53973703"
                                 y3="-2.77906919"
                                 z3="1.78219712"/>
                           <atom elementType="B"
                                 id="a33"
                                 x3="0.90729114"
                                 y3="-2.32671151"
                                 z3="-2.22356017"/>
                           <atom elementType="B"
                                 id="a34"
                                 x3="3.33724891"
                                 y3="-0.2922019"
                                 z3="0.26880529"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.485431"
                                 y3="-2.53893399"
                                 z3="1.11429154"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.91974129"
                                 y3="-1.67975213"
                                 z3="2.2276922"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.4749766"
                                 y3="0.05100086"
                                 z3="0.40546577"/>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.84065269"
                                 y3="0.07202331"
                                 z3="-0.81400415"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.580119"
                                 y3="0.14469576"
                                 z3="1.15836459"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.20027853"
                                 y3="-1.53173497"
                                 z3="0.30165503"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.90571442"
                                 y3="-2.93733039"
                                 z3="-3.25218326"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.13801372"
                                 y3="-2.47574656"
                                 z3="-1.56153418"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.03751713"
                                 y3="-1.09676005"
                                 z3="-2.38016294"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.83763461"
                                 y3="-2.66310489"
                                 z3="-1.46321714"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.3685468"
                                 y3="-3.60070208"
                                 z3="2.63458279"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.40434938"
                                 y3="-3.12077109"
                                 z3="0.94907438"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a44" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a33 a41" order="S"/>
                           <bond atomRefs2="a34 a40" order="S"/>
                           <bond atomRefs2="a34 a39" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                        </bondArray>
                        <formula concise="C18H24B3U">
                           <atomArray count="18 24 3 1" elementType="C H B U"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">486.65450999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12.3BH4.U/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;;;;/h1-12H;3*1H4;/q;3*-1;+3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,17,18,9,10,7,3,23,15,19,11,6,5,22,14,21,13;32;33;34;31/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;3*1-1;/rA:46C3C3C3HC3C3C3HC3C3C3HC3C3C3HC3C3C3HC3C3C3HHHHHHHUB5B5B5HHHHHHHHHHHH/rB:s1;s2;s3;s3;s5;s1s6;s7;;s9;s10;s11;s11;s5s13;s9s14;s15;;s17;s18;s19;s13s19;s6s21;s17s22;s23;s10;s9;s2;s1;s18;s17;;s31;s31;s31;s32;s32;s34;s34;s34;s34;s33;s33;s33;s33;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.42302471</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.47509143</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.01364692</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.26534735</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.29758855</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00826985</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">node062.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">2022-11-19T00:40:59.296</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.2344002"
                                 y3="0.49357768"
                                 z3="3.7252222"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.17024622"
                                 y3="1.39666216"
                                 z3="3.68709686"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.31944915"
                                 y3="1.82325824"
                                 z3="2.47964373"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.14815315"
                                 y3="2.51647838"
                                 z3="2.47488576"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.23349246"
                                 y3="1.38305327"
                                 z3="1.26040712"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.29685006"
                                 y3="0.44841838"
                                 z3="1.29981969"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.77429826"
                                 y3="0.02544285"
                                 z3="2.55624661"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.58590664"
                                 y3="-0.6853335"
                                 z3="2.61167068"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.75761749"
                                 y3="3.29185745"
                                 z3="-1.30150151"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.20943178"
                                 y3="2.80976054"
                                 z3="-2.49136889"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.20315977"
                                 y3="1.87913368"
                                 z3="-2.45071128"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.19831182"
                                 y3="1.51209759"
                                 z3="-3.38421223"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.3111759"
                                 y3="1.39943787"
                                 z3="-1.22987911"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.26151437"
                                 y3="1.87139294"
                                 z3="-0.02358488"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.29870138"
                                 y3="2.82216426"
                                 z3="-0.09880615"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.7521555"
                                 y3="3.19644448"
                                 z3="0.80742745"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.51225846"
                                 y3="-1.41621116"
                                 z3="-1.10712257"/>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.06318302"
                                 y3="-0.92002142"
                                 z3="-2.33251148"/>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.02875491"
                                 y3="-0.02230097"
                                 z3="-2.36752873"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.68674525"
                                 y3="0.33268634"
                                 z3="-3.32875922"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.40976486"
                                 y3="0.43863463"
                                 z3="-1.1886249"/>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.88478107"
                                 y3="-0.04113846"
                                 z3="0.05629237"/>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.92875358"
                                 y3="-0.98775069"
                                 z3="0.05723349"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.28712015"
                                 y3="-1.3915676"
                                 z3="0.99310272"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.58089852"
                                 y3="3.16096558"
                                 z3="-3.4463717"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.55592777"
                                 y3="4.02366742"
                                 z3="-1.32483056"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.2746032"
                                 y3="1.75656"
                                 z3="4.60686567"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.62492652"
                                 y3="0.14914165"
                                 z3="4.67507443"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.51773575"
                                 y3="-1.25466996"
                                 z3="-3.25705858"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.31479004"
                                 y3="-2.14292167"
                                 z3="-1.07249614"/>
                           <atom elementType="U"
                                 id="a31"
                                 x3="0.97157334"
                                 y3="-1.09366602"
                                 z3="-0.03304915"/>
                           <atom elementType="B"
                                 id="a32"
                                 x3="0.5398108"
                                 y3="-2.7790326"
                                 z3="1.78226646"/>
                           <atom elementType="B"
                                 id="a33"
                                 x3="0.90720404"
                                 y3="-2.32677839"
                                 z3="-2.2235335"/>
                           <atom elementType="B"
                                 id="a34"
                                 x3="3.33725385"
                                 y3="-0.29219898"
                                 z3="0.26870128"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.48534186"
                                 y3="-2.53904133"
                                 z3="1.11428934"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.91965288"
                                 y3="-1.67964938"
                                 z3="2.2277371"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.47497413"
                                 y3="0.0510462"
                                 z3="0.40532725"/>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.84058649"
                                 y3="0.07210605"
                                 z3="-0.81404927"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.58015919"
                                 y3="0.14458767"
                                 z3="1.15834516"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.20033317"
                                 y3="-1.53174161"
                                 z3="0.30145668"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.90558675"
                                 y3="-2.9374288"
                                 z3="-3.25213842"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.13818104"
                                 y3="-2.47559324"
                                 z3="-1.56159024"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.0376785"
                                 y3="-1.0968565"
                                 z3="-2.38015951"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.8374377"
                                 y3="-2.66333778"
                                 z3="-1.46312193"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.36863724"
                                 y3="-3.60064602"
                                 z3="2.63467561"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.40451791"
                                 y3="-3.12068922"
                                 z3="0.9492223"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a44" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a33 a41" order="S"/>
                           <bond atomRefs2="a34 a40" order="S"/>
                           <bond atomRefs2="a34 a39" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                        </bondArray>
                        <formula concise="C18H24B3U">
                           <atomArray count="18 24 3 1" elementType="C H B U"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">486.65450999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12.3BH4.U/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;;;;/h1-12H;3*1H4;/q;3*-1;+3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,17,18,9,10,7,3,23,15,19,11,6,5,22,14,21,13;32;33;34;31/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;3*1-1;/rA:46C3C3C3HC3C3C3HC3C3C3HC3C3C3HC3C3C3HC3C3C3HHHHHHHUB5B5B5HHHHHHHHHHHH/rB:s1;s2;s3;s3;s5;s1s6;s7;;s9;s10;s11;s11;s5s13;s9s14;s15;;s17;s18;s19;s13s19;s6s21;s17s22;s23;s10;s9;s2;s1;s18;s17;;s31;s31;s31;s32;s32;s34;s34;s34;s34;s33;s33;s33;s33;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.42302918</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.47510943</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.01364914</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.26535105</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.29760266</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00827149</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">node003.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">2022-11-19T21:35:27.207</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.2344002"
                                 y3="0.49357768"
                                 z3="3.7252222"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.17024622"
                                 y3="1.39666216"
                                 z3="3.68709686"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.31944915"
                                 y3="1.82325824"
                                 z3="2.47964373"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.14815315"
                                 y3="2.51647838"
                                 z3="2.47488576"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.23349246"
                                 y3="1.38305327"
                                 z3="1.26040712"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.29685006"
                                 y3="0.44841838"
                                 z3="1.29981969"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.77429826"
                                 y3="0.02544285"
                                 z3="2.55624661"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.58590664"
                                 y3="-0.6853335"
                                 z3="2.61167068"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.75761749"
                                 y3="3.29185745"
                                 z3="-1.30150151"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.20943178"
                                 y3="2.80976054"
                                 z3="-2.49136889"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.20315977"
                                 y3="1.87913368"
                                 z3="-2.45071128"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.19831182"
                                 y3="1.51209759"
                                 z3="-3.38421223"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.3111759"
                                 y3="1.39943787"
                                 z3="-1.22987911"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.26151437"
                                 y3="1.87139294"
                                 z3="-0.02358488"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.29870138"
                                 y3="2.82216426"
                                 z3="-0.09880615"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.7521555"
                                 y3="3.19644448"
                                 z3="0.80742745"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.51225846"
                                 y3="-1.41621116"
                                 z3="-1.10712257"/>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.06318302"
                                 y3="-0.92002142"
                                 z3="-2.33251148"/>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.02875491"
                                 y3="-0.02230097"
                                 z3="-2.36752873"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.68674525"
                                 y3="0.33268634"
                                 z3="-3.32875922"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.40976486"
                                 y3="0.43863463"
                                 z3="-1.1886249"/>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.88478107"
                                 y3="-0.04113846"
                                 z3="0.05629237"/>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.92875358"
                                 y3="-0.98775069"
                                 z3="0.05723349"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.28712015"
                                 y3="-1.3915676"
                                 z3="0.99310272"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.58089852"
                                 y3="3.16096558"
                                 z3="-3.4463717"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.55592777"
                                 y3="4.02366742"
                                 z3="-1.32483056"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.2746032"
                                 y3="1.75656"
                                 z3="4.60686567"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.62492652"
                                 y3="0.14914165"
                                 z3="4.67507443"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.51773575"
                                 y3="-1.25466996"
                                 z3="-3.25705858"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.31479004"
                                 y3="-2.14292167"
                                 z3="-1.07249614"/>
                           <atom elementType="U"
                                 id="a31"
                                 x3="0.97157334"
                                 y3="-1.09366602"
                                 z3="-0.03304915"/>
                           <atom elementType="B"
                                 id="a32"
                                 x3="0.5398108"
                                 y3="-2.7790326"
                                 z3="1.78226646"/>
                           <atom elementType="B"
                                 id="a33"
                                 x3="0.90720404"
                                 y3="-2.32677839"
                                 z3="-2.2235335"/>
                           <atom elementType="B"
                                 id="a34"
                                 x3="3.33725385"
                                 y3="-0.29219898"
                                 z3="0.26870128"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.48534186"
                                 y3="-2.53904133"
                                 z3="1.11428934"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.91965288"
                                 y3="-1.67964938"
                                 z3="2.2277371"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.47497413"
                                 y3="0.0510462"
                                 z3="0.40532725"/>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.84058649"
                                 y3="0.07210605"
                                 z3="-0.81404927"/>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.58015919"
                                 y3="0.14458767"
                                 z3="1.15834516"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.20033317"
                                 y3="-1.53174161"
                                 z3="0.30145668"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.90558675"
                                 y3="-2.9374288"
                                 z3="-3.25213842"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.13818104"
                                 y3="-2.47559324"
                                 z3="-1.56159024"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.0376785"
                                 y3="-1.0968565"
                                 z3="-2.38015951"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.8374377"
                                 y3="-2.66333778"
                                 z3="-1.46312193"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.36863724"
                                 y3="-3.60064602"
                                 z3="2.63467561"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.40451791"
                                 y3="-3.12068922"
                                 z3="0.9492223"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a44" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a33 a41" order="S"/>
                           <bond atomRefs2="a34 a40" order="S"/>
                           <bond atomRefs2="a34 a39" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                        </bondArray>
                        <formula concise="C18H24B3U">
                           <atomArray count="18 24 3 1" elementType="C H B U"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">486.65450999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12.3BH4.U/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;;;;/h1-12H;3*1H4;/q;3*-1;+3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,17,18,9,10,7,3,23,15,19,11,6,5,22,14,21,13;32;33;34;31/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;3*1-1;/rA:46C3C3C3HC3C3C3HC3C3C3HC3C3C3HC3C3C3HC3C3C3HHHHHHHUB5B5B5HHHHHHHHHHHH/rB:s1;s2;s3;s3;s5;s1s6;s7;;s9;s10;s11;s11;s5s13;s9s14;s15;;s17;s18;s19;s13s19;s6s21;s17s22;s23;s10;s9;s2;s1;s18;s17;;s31;s31;s31;s32;s32;s34;s34;s34;s34;s33;s33;s33;s33;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.42302918</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.47510943</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.01364914</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.26535105</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.29760266</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00827149</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">2023-11-03T02:59:13.819</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.42302918</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.47510943</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.01364914</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.00000 0.00000 0.00000 0.00000 0 0 0.00964 0.22790 0.15297 0.03591 0.09404 0.45495 1.41978 1.48764 0.13383 2.13899 9.59902 0.20853 0.59339 0.32949 0.50713 0.09873 0.07256 0.24875 0.32838 0.14967 0.37199 0.68015 0.43201 4.46698 47.84953 12.34608 23.74484 70.85443 68.95983 0.11096 0.21992 1.54751 0.07974 0.00715 0.11162 1.47201 0.13359 0.05107 0.01673 1.61221 3.01116 3.39666 0.02498 0.56549 0.54339 168.54092 0.03430 2.71155 0.55311 0.68209 0.87882 1.96398 1.76637 0.31870 0.09707 0.07088 0.08417 0.01951 0.07411 0.03880 0.01235 0.10873 0.06927 0.64448 4.57985 4.67919 0.64628 1.96811 3.25389 1.32234 13.13289 8.38313 2.54932 1.16228 0.03470 0.05265 1.49350 0.13670 190.87380 191.56945 163.85624 4.47506 0.36837 5.61714 4.16703 6.81432 22.65933 4.08035 12.68772 7.07978 0.03555 0.28372 2.93229 3.87504 0.40190 2.60923 30.12028 29.17401 0.93927 0.03937 10.98535 8.14706 0.08808 0.77558 4.05342 4.31106 4.53163 0.39864 85.24830 81.70502 95.28270 10.34099 3.03289 55.66704 110.64505 58.81039 20.46977 171.87366 171.29309 121.06106 0.01528 0.84813 0.88511 9.79677 9.77805 0.19979 0.00835 0.19693 0.23529 7.05542 7.17726 0.57743</array>
                     </module>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="t:press.start" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:press.end" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.start" units="si:k">298.1</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.end" units="si:k">298.1</scalar>
                  </module>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-1251.185866357</scalar>
               </property>
               <property dictRef="t:zeropoint">
                  <scalar dataType="xsd:double" units="nonsi:hartree">0.3615916</scalar>
               </property>
               <property dictRef="t:zeropoint">
                  <scalar dataType="xsd:double" units="nonsi:hartree">0.35848406776</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2022-11-20T11:44:48.016</scalar>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.2344002"
                        y3="0.49357768"
                        z3="3.7252222"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.17024622"
                        y3="1.39666216"
                        z3="3.68709686"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.31944915"
                        y3="1.82325824"
                        z3="2.47964373"/>
                  <atom elementType="H"
                        id="a4"
                        x3="1.14815315"
                        y3="2.51647838"
                        z3="2.47488576"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.23349246"
                        y3="1.38305327"
                        z3="1.26040712"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.29685006"
                        y3="0.44841838"
                        z3="1.29981969"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.77429826"
                        y3="0.02544285"
                        z3="2.55624661"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.58590664"
                        y3="-0.6853335"
                        z3="2.61167068"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.75761749"
                        y3="3.29185745"
                        z3="-1.30150151"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.20943178"
                        y3="2.80976054"
                        z3="-2.49136889"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.20315977"
                        y3="1.87913368"
                        z3="-2.45071128"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.19831182"
                        y3="1.51209759"
                        z3="-3.38421223"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.3111759"
                        y3="1.39943787"
                        z3="-1.22987911"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.26151437"
                        y3="1.87139294"
                        z3="-0.02358488"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.29870138"
                        y3="2.82216426"
                        z3="-0.09880615"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.7521555"
                        y3="3.19644448"
                        z3="0.80742745"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.51225846"
                        y3="-1.41621116"
                        z3="-1.10712257"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.06318302"
                        y3="-0.92002142"
                        z3="-2.33251148"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.02875491"
                        y3="-0.02230097"
                        z3="-2.36752873"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.68674525"
                        y3="0.33268634"
                        z3="-3.32875922"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.40976486"
                        y3="0.43863463"
                        z3="-1.1886249"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.88478107"
                        y3="-0.04113846"
                        z3="0.05629237"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.92875358"
                        y3="-0.98775069"
                        z3="0.05723349"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.28712015"
                        y3="-1.3915676"
                        z3="0.99310272"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.58089852"
                        y3="3.16096558"
                        z3="-3.4463717"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.55592777"
                        y3="4.02366742"
                        z3="-1.32483056"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.2746032"
                        y3="1.75656"
                        z3="4.60686567"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.62492652"
                        y3="0.14914165"
                        z3="4.67507443"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.51773575"
                        y3="-1.25466996"
                        z3="-3.25705858"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.31479004"
                        y3="-2.14292167"
                        z3="-1.07249614"/>
                  <atom elementType="U"
                        id="a31"
                        x3="0.97157334"
                        y3="-1.09366602"
                        z3="-0.03304915"/>
                  <atom elementType="B"
                        id="a32"
                        x3="0.5398108"
                        y3="-2.7790326"
                        z3="1.78226646"/>
                  <atom elementType="B"
                        id="a33"
                        x3="0.90720404"
                        y3="-2.32677839"
                        z3="-2.2235335"/>
                  <atom elementType="B"
                        id="a34"
                        x3="3.33725385"
                        y3="-0.29219898"
                        z3="0.26870128"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.48534186"
                        y3="-2.53904133"
                        z3="1.11428934"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.91965288"
                        y3="-1.67964938"
                        z3="2.2277371"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.47497413"
                        y3="0.0510462"
                        z3="0.40532725"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.84058649"
                        y3="0.07210605"
                        z3="-0.81404927"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.58015919"
                        y3="0.14458767"
                        z3="1.15834516"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.20033317"
                        y3="-1.53174161"
                        z3="0.30145668"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.90558675"
                        y3="-2.9374288"
                        z3="-3.25213842"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.13818104"
                        y3="-2.47559324"
                        z3="-1.56159024"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.0376785"
                        y3="-1.0968565"
                        z3="-2.38015951"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.8374377"
                        y3="-2.66333778"
                        z3="-1.46312193"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.36863724"
                        y3="-3.60064602"
                        z3="2.63467561"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.40451791"
                        y3="-3.12068922"
                        z3="0.9492223"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
               </bondArray>
               <formula concise="C18H24B3U">
                  <atomArray count="18 24 3 1" elementType="C H B U"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">486.65450999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H12.3BH4.U/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;;;;/h1-12H;3*1H4;/q;3*-1;+3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,17,18,9,10,7,3,23,15,19,11,6,5,22,14,21,13;32;33;34;31/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;3*1-1;/rA:46C3C3C3HC3C3C3HC3C3C3HC3C3C3HC3C3C3HC3C3C3HHHHHHHUB5B5B5HHHHHHHHHHHH/rB:s1;s2;s3;s3;s5;s1s6;s7;;s9;s10;s11;s11;s5s13;s9s14;s15;;s17;s18;s19;s13s19;s6s21;s17s22;s23;s10;s9;s2;s1;s18;s17;;s31;s31;s31;s32;s32;s34;s34;s34;s34;s33;s33;s33;s33;s32;s32;/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">894</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">91</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">894</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">91</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">0.0000006</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">0.0001886</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">0.0000039</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">0.0007801</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">0.0000155</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">894</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">91</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">894</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">91</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">87a|88a|89a|90a|91a|92a|93a|94a|95a|96a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.26980 -0.26964 -0.18984 -0.18227 -0.18192 -0.07748 -0.07725 -0.06859 -0.02750 -0.02102</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-7.3416 -7.3373 -5.1658 -4.9598 -4.9504 -2.1083 -2.1021 -1.8666 -0.7484 -0.5720</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">84a|85a|86a|87a|88a|89a|90a|91a|92a|93a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.31714 -0.31706 -0.28191 -0.26817 -0.26812 -0.07975 -0.07966 -0.06783 -0.01581 -0.01559</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-8.6299 -8.6278 -7.6712 -7.2974 -7.2960 -2.1703 -2.1677 -1.8458 -0.4302 -0.4242</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">3.75801539</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">179.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-179.000000</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">-46.741595 44.684662 -2.056933 52.876769 -50.555500 2.321269 1.770346 -1.699523 0.070823</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">7.8853</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-125.281546</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">26.790988</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">1892.897939 -2021.068799 -128.170860 1795.005815 -1926.259864 -131.254048 2210.622398 -2327.042127 -116.419729 361.807609 -348.485251 13.322358 12.267612 -11.792757 0.474855 -15.276125 14.760107 -0.516018</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">894</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">91</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">894</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">91</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">0.0000006</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">0.0001886</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">0.0000039</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">0.0007801</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">0.0000155</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">894</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">91</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">894</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">91</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">87a|88a|89a|90a|91a|92a|93a|94a|95a|96a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.26980 -0.26964 -0.18984 -0.18227 -0.18192 -0.07748 -0.07725 -0.06859 -0.02750 -0.02102</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-7.3416 -7.3373 -5.1658 -4.9598 -4.9504 -2.1083 -2.1021 -1.8666 -0.7484 -0.5720</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">84a|85a|86a|87a|88a|89a|90a|91a|92a|93a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.31714 -0.31706 -0.28191 -0.26817 -0.26812 -0.07975 -0.07966 -0.06783 -0.01581 -0.01559</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-8.6299 -8.6278 -7.6712 -7.2974 -7.2960 -2.1703 -2.1677 -1.8458 -0.4302 -0.4242</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">3.75801539</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">179.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-179.000000</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">-46.741595 44.684662 -2.056933 52.876769 -50.555500 2.321269 1.770346 -1.699523 0.070823</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">7.8853</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-125.281546</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">26.790988</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">1892.897939 -2021.068799 -128.170860 1795.005815 -1926.259864 -131.254048 2210.622398 -2327.042127 -116.419729 361.807609 -348.485251 13.322358 12.267612 -11.792757 0.474855 -15.276125 14.760107 -0.516018</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">894</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">91</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">894</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">91</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">0.30567127469199995</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.38151586926599995</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.67618</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.38246045117</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-1250.8801950823079</scalar>
                  </list>
               </module>
               <module dictRef="cc:userDefinedModule" id="roots">
                  <module cmlx:templateRef="totalroots">
                     <scalar dataType="xsd:integer" dictRef="t:number">132</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">1-91</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">1-88</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
