<?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:title">
                  <scalar dataType="xsd:string">ChemShell job</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">1-3,5-7,10,12-20</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</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">4,8-9,11,21-24</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">25-28</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">29-36</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</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">cam-b3lyp</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">c h s li</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="4">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">6s3p3d1f 3s2p 6s6p3d1f 5s4p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.03956577"
                        y3="-2.6740987"
                        z3="-0.47442795"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.15625264"
                        y3="-1.84110879"
                        z3="-0.37789796"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.74058892"
                        y3="-2.11092276"
                        z3="-0.38460296"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.14780353"
                        y3="-2.27252274"
                        z3="-0.44610695"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.00098766"
                        y3="-0.47511595"
                        z3="-0.19630998"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.59279193"
                        y3="-0.71748492"
                        z3="-0.20118798"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.7338358"
                        y3="0.08272099"
                        z3="-0.10783299"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.87488856"
                        y3="0.15952298"
                        z3="-0.12421799"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.62046882"
                        y3="1.15198887"
                        z3="0.030687"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.73818092"
                        y3="-0.17823798"
                        z3="-0.14927898"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.78961291"
                        y3="0.9064759"
                        z3="-0.030559"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.41877095"
                        y3="-2.93405567"
                        z3="-0.47274995"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.71665481"
                        y3="-2.35041673"
                        z3="-0.37962296"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.89161379"
                        y3="-0.9109369"
                        z3="-0.24791197"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.83104668"
                        y3="-3.22497063"
                        z3="-0.41690195"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.24614397"
                        y3="-4.33035951"
                        z3="-0.64605593"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.16852575"
                        y3="-4.08679854"
                        z3="-0.65983993"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.07291288"
                        y3="-4.87469045"
                        z3="-0.74077492"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.6393027"
                        y3="-4.59812548"
                        z3="-0.59173493"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.37705284"
                        y3="-5.14259642"
                        z3="-0.71371392"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.5032806"
                        y3="-5.2503874"
                        z3="-0.62196493"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.26214986"
                        y3="-6.2117193"
                        z3="-0.8493469"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.17997587"
                        y3="-5.94447433"
                        z3="-0.8776289"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.16093564"
                        y3="-4.51535349"
                        z3="-0.73123692"/>
                  <atom elementType="S"
                        id="a25"
                        x3="4.48286149"
                        y3="-2.6390357"
                        z3="-0.18980998"/>
                  <atom elementType="S"
                        id="a26"
                        x3="7.16932819"
                        y3="-1.95754278"
                        z3="-2.74455569"/>
                  <atom elementType="S"
                        id="a27"
                        x3="4.78364446"
                        y3="0.83744391"
                        z3="-1.84512279"/>
                  <atom elementType="S"
                        id="a28"
                        x3="8.36189605"
                        y3="1.52069383"
                        z3="-2.45097872"/>
                  <atom elementType="Li"
                        id="a29"
                        x3="6.57221925"
                        y3="0.33690896"
                        z3="-3.5576966"/>
                  <atom elementType="Li"
                        id="a30"
                        x3="7.0535112"
                        y3="-0.05583499"
                        z3="-1.17776487"/>
                  <atom elementType="Li"
                        id="a31"
                        x3="6.40730527"
                        y3="-3.62661959"
                        z3="-1.32511985"/>
                  <atom elementType="Li"
                        id="a32"
                        x3="9.09348797"
                        y3="-0.62449093"
                        z3="-2.92885167"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="4.92558344"
                        y3="-1.49063783"
                        z3="-2.28990174"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="3.92919755"
                        y3="-0.33307096"
                        z3="0.10384999"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="6.39021028"
                        y3="2.57178971"
                        z3="-1.87894379"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="2.50484172"
                        y3="0.38564596"
                        z3="-1.90218278"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a28" order="S"/>
                  <bond atomRefs2="a29 a27" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a26" order="S"/>
                  <bond atomRefs2="a30 a27" order="S"/>
                  <bond atomRefs2="a30 a28" order="S"/>
                  <bond atomRefs2="a30 a26" order="S"/>
                  <bond atomRefs2="a31 a25" order="S"/>
                  <bond atomRefs2="a33 a25" order="S"/>
                  <bond atomRefs2="a34 a14" order="S"/>
                  <bond atomRefs2="a34 a27" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a36 a14" order="S"/>
               </bondArray>
               <formula concise="C16H8Li8S4">
                  <atomArray count="16 8 8 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">375.9591999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8S.8Li.3S/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;;;;;;;;;;;/h1-7,9H;;;;;;;;;;;/rC16H8Li8S4/c1-2-9-4-5-10-6-7-12-15-14(10)13(9)11(3-1)8-16(15)20-22(16)25(12)17-27-18-26-19-28(20,22,21(25)27)23(26,27)24(26,27)28/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,7,17,18,10,20,14,19,1,6,16,13,15,3,12,25;29;30;31;32;33;34;35;36;26;27;28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1;;;;;;;;;;;/rA:36nC3C3C3HC3C3C3HHC3HC3C3CC3C3C3C3C3C3HHHHSS5SSLi4Li4Li2Li2Li3Li4Li2Li3/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s6;s10;s3;s12;s10s13;s13;s12;s1;s16s17;s15;s16s19;s19;s20;s18;s17;s15;;;;s26s27s28;s26s27s28s29;s25s26;s26s28;s25s26s27;s14s25s27;s27s28;s14s27s34;/rC:-2.0396,-2.6741,-.4744;-3.1563,-1.8411,-.3779;-.7406,-2.1109,-.3846;-4.1478,-2.2725,-.4461;-3.001,-.4751,-.1963;-.5928,-.7175,-.2012;-1.7338,.0827,-.1078;-3.8749,.1595,-.1242;-1.6205,1.152,.0307;.7382,-.1782,-.1493;.7896,.9065,-.0306;.4188,-2.9341,-.4727;1.7167,-2.3504,-.3796;1.8916,-.9109,-.2479;2.831,-3.225,-.4169;.2461,-4.3304,-.6461;-2.1685,-4.0868,-.6598;-1.0729,-4.8747,-.7408;2.6393,-4.5981,-.5917;1.3771,-5.1426,-.7137;3.5033,-5.2504,-.622;1.2621,-6.2117,-.8493;-1.18,-5.9445,-.8776;-3.1609,-4.5154,-.7312;4.4829,-2.639,-.1898;7.1693,-1.9575,-2.7446;4.7836,.8374,-1.8451;8.3619,1.5207,-2.451;6.5722,.3369,-3.5577;7.0535,-.0558,-1.1778;6.4073,-3.6266,-1.3251;9.0935,-.6245,-2.9289;4.9256,-1.4906,-2.2899;3.9292,-.3331,.1038;6.3902,2.5718,-1.8789;2.5048,.3856,-1.9022;/R:/0/N:5,2,7,17,18,20,19,10,1,16,6,15,3,12,13,14,31,32,35,36,33,34,29,30,25,28,26,27/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.3,21.3,22.4,23.4,24.4,27.5</scalar>
               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="4">c h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">16 8 4 8</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">52 11 72 23</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">37 9 46 17</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[6s3p3d1f|12s6p3d1f] [3s2p|5s2p] [6s6p3d1f|15s10p4d1f] [5s4p|11s4p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="243" startLine="243">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.31522508</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.94505460</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.06932718</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.04993639</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.03639387</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.01544051</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   875 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-11-04T15:58:56.197</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2268.112399353</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.03956577"
                        y3="-2.6740987"
                        z3="-0.47442795"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.15625264"
                        y3="-1.84110879"
                        z3="-0.37789796"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.74058892"
                        y3="-2.11092276"
                        z3="-0.38460295"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.14780353"
                        y3="-2.27252274"
                        z3="-0.44610695"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.00098766"
                        y3="-0.47511594"
                        z3="-0.19630998"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.59279193"
                        y3="-0.71748492"
                        z3="-0.20118798"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.7338358"
                        y3="0.08272099"
                        z3="-0.10783299"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.87488856"
                        y3="0.15952298"
                        z3="-0.12421799"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.62046882"
                        y3="1.15198887"
                        z3="0.030687"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.73818092"
                        y3="-0.17823798"
                        z3="-0.14927898"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.78961291"
                        y3="0.9064759"
                        z3="-0.030559"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.41877095"
                        y3="-2.93405567"
                        z3="-0.47274995"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.71665481"
                        y3="-2.35041674"
                        z3="-0.37962296"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.89161378"
                        y3="-0.9109369"
                        z3="-0.24791197"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.83104668"
                        y3="-3.22497064"
                        z3="-0.41690196"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.24614397"
                        y3="-4.33035951"
                        z3="-0.64605593"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.16852575"
                        y3="-4.08679854"
                        z3="-0.65983992"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.07291288"
                        y3="-4.87469045"
                        z3="-0.74077492"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.6393027"
                        y3="-4.59812548"
                        z3="-0.59173493"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.37705284"
                        y3="-5.14259642"
                        z3="-0.71371392"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.50328061"
                        y3="-5.25038741"
                        z3="-0.62196493"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.26214986"
                        y3="-6.2117193"
                        z3="-0.8493469"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.17997587"
                        y3="-5.94447433"
                        z3="-0.8776289"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.16093564"
                        y3="-4.51535349"
                        z3="-0.73123692"/>
                  <atom elementType="S"
                        id="a25"
                        x3="4.48286149"
                        y3="-2.6390357"
                        z3="-0.18980998"/>
                  <atom elementType="S"
                        id="a26"
                        x3="7.16932819"
                        y3="-1.95754278"
                        z3="-2.74455569"/>
                  <atom elementType="S"
                        id="a27"
                        x3="4.78364446"
                        y3="0.83744391"
                        z3="-1.84512279"/>
                  <atom elementType="S"
                        id="a28"
                        x3="8.36189605"
                        y3="1.52069383"
                        z3="-2.45097872"/>
                  <atom elementType="Li"
                        id="a29"
                        x3="6.57221925"
                        y3="0.33690896"
                        z3="-3.5576966"/>
                  <atom elementType="Li"
                        id="a30"
                        x3="7.0535112"
                        y3="-0.05583499"
                        z3="-1.17776486"/>
                  <atom elementType="Li"
                        id="a31"
                        x3="6.40730527"
                        y3="-3.62661959"
                        z3="-1.32511985"/>
                  <atom elementType="Li"
                        id="a32"
                        x3="9.09348797"
                        y3="-0.62449093"
                        z3="-2.92885167"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="4.92558344"
                        y3="-1.49063783"
                        z3="-2.28990174"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="3.92919756"
                        y3="-0.33307096"
                        z3="0.10384999"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="6.39021027"
                        y3="2.57178971"
                        z3="-1.87894379"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="2.50484172"
                        y3="0.38564596"
                        z3="-1.90218278"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a28" order="S"/>
                  <bond atomRefs2="a29 a27" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a26" order="S"/>
                  <bond atomRefs2="a30 a27" order="S"/>
                  <bond atomRefs2="a30 a28" order="S"/>
                  <bond atomRefs2="a30 a26" order="S"/>
                  <bond atomRefs2="a31 a25" order="S"/>
                  <bond atomRefs2="a33 a25" order="S"/>
                  <bond atomRefs2="a34 a14" order="S"/>
                  <bond atomRefs2="a34 a27" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a36 a14" order="S"/>
               </bondArray>
               <formula concise="C16H8Li8S4">
                  <atomArray count="16 8 8 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">375.9591999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8S.8Li.3S/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;;;;;;;;;;;/h1-7,9H;;;;;;;;;;;/rC16H8Li8S4/c1-2-9-4-5-10-6-7-12-15-14(10)13(9)11(3-1)8-16(15)20-22(16)25(12)17-27-18-26-19-28(20,22,21(25)27)23(26,27)24(26,27)28/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,7,17,18,10,20,14,19,1,6,16,13,15,3,12,25;29;30;31;32;33;34;35;36;26;27;28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1;;;;;;;;;;;/rA:36nC3C3C3HC3C3C3HHC3HC3C3CC3C3C3C3C3C3HHHHSS5SSLi4Li4Li2Li2Li3Li4Li2Li3/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s6;s10;s3;s12;s10s13;s13;s12;s1;s16s17;s15;s16s19;s19;s20;s18;s17;s15;;;;s26s27s28;s26s27s28s29;s25s26;s26s28;s25s26s27;s14s25s27;s27s28;s14s27s34;/rC:-2.0396,-2.6741,-.4744;-3.1563,-1.8411,-.3779;-.7406,-2.1109,-.3846;-4.1478,-2.2725,-.4461;-3.001,-.4751,-.1963;-.5928,-.7175,-.2012;-1.7338,.0827,-.1078;-3.8749,.1595,-.1242;-1.6205,1.152,.0307;.7382,-.1782,-.1493;.7896,.9065,-.0306;.4188,-2.9341,-.4727;1.7167,-2.3504,-.3796;1.8916,-.9109,-.2479;2.831,-3.225,-.4169;.2461,-4.3304,-.6461;-2.1685,-4.0868,-.6598;-1.0729,-4.8747,-.7408;2.6393,-4.5981,-.5917;1.3771,-5.1426,-.7137;3.5033,-5.2504,-.622;1.2621,-6.2117,-.8493;-1.18,-5.9445,-.8776;-3.1609,-4.5154,-.7312;4.4829,-2.639,-.1898;7.1693,-1.9575,-2.7446;4.7836,.8374,-1.8451;8.3619,1.5207,-2.451;6.5722,.3369,-3.5577;7.0535,-.0558,-1.1778;6.4073,-3.6266,-1.3251;9.0935,-.6245,-2.9289;4.9256,-1.4906,-2.2899;3.9292,-.3331,.1038;6.3902,2.5718,-1.8789;2.5048,.3856,-1.9022;/R:/0/N:5,2,7,17,18,20,19,10,1,16,6,15,3,12,13,14,31,32,35,36,33,34,29,30,25,28,26,27/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.3,21.3,22.4,23.4,24.4,27.5</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">984</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">96</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">984</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">96</scalar>
               </module>
               <module cmlx:templateRef="cosmo" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nppa</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1082</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nspa</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">92</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nsph</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">32</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nps</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1473</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">658</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">disex</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">10.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">disex2</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">4667.49</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">rsolv [A]</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">routf</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.8500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">phsran</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">ampran</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.10E-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cavity</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">closed</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">89.800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">refind</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1.300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">fepsi</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.9833887</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="cavityVolumeArea">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:surface">V1.0</scalar>
                        <scalar dataType="xsd:string" dictRef="t:matrix">V1.0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">area</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1326.05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3029.93</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.076594</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.073633</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.002961</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2268.1123993531833</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2268.1203195947</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1274846777</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1354049192</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">c h s li</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="4">2.00 1.30 2.16 1.57</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="4">1-3,5-7,10,12-20 4,8,9,11,21-24 25-28 29-36</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.00000000</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">192.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-192.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">969.587786 -969.830146 -0.242360 -582.987622 582.570493 -0.417129 -386.964579 386.283052 -0.681526</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">2.1223</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-132.100396</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">71.417086</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">14078.716655 -14231.703753 -152.987097 4664.216061 -4779.608399 -115.392338 1448.484216 -1576.405970 -127.921753 -878.594155 845.334210 -33.259945 -3846.298610 3859.032125 12.733514 613.836233 -605.753549 8.082684</array>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">alpha</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-96</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">1-96</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
