<?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">1-3,5-17,22-27</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">4,18-21,28-31,34</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">32-33,35-36</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">37-39</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="-1.55136382"
                        y3="-2.53955071"
                        z3="-0.67630192"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.6457247"
                        y3="-1.71223181"
                        z3="-0.75471391"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.24271997"
                        y3="-1.98061678"
                        z3="-0.50870794"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.63034759"
                        y3="-2.14305876"
                        z3="-0.8947889"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.52069871"
                        y3="-0.31369296"
                        z3="-0.64933993"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.09625899"
                        y3="-0.58902893"
                        z3="-0.38023096"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.23539286"
                        y3="0.24781897"
                        z3="-0.44426195"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.64175759"
                        y3="0.53486894"
                        z3="-0.71554392"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.10907487"
                        y3="1.64819881"
                        z3="-0.27481697"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.4975906"
                        y3="1.89651078"
                        z3="-0.57692393"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.23675075"
                        y3="2.45292672"
                        z3="-0.35326596"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.19090986"
                        y3="-0.039093"
                        z3="-0.09277199"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.27065886"
                        y3="1.37941384"
                        z3="0.14081598"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.18828798"
                        y3="2.17748075"
                        z3="0.021215"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.8932269"
                        y3="-2.82187568"
                        z3="-0.47894995"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.20422975"
                        y3="-2.26600674"
                        z3="-0.34068996"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.31039974"
                        y3="-0.8735659"
                        z3="-0.021222"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.28897097"
                        y3="3.24544263"
                        z3="0.17251698"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.13641476"
                        y3="3.5236606"
                        z3="-0.22596697"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.62227148"
                        y3="0.10253099"
                        z3="-0.8708419"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.36499551"
                        y3="2.54055271"
                        z3="-0.62920893"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.29557163"
                        y3="-3.16121964"
                        z3="-0.53911694"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.70535192"
                        y3="-4.22972152"
                        z3="-0.58968593"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.69616781"
                        y3="-3.96371155"
                        z3="-0.76205791"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.61929993"
                        y3="-4.76768146"
                        z3="-0.70914992"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.08000065"
                        y3="-4.52488949"
                        z3="-0.62309793"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.8045388"
                        y3="-5.06769143"
                        z3="-0.59705993"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.92783455"
                        y3="-5.18691441"
                        z3="-0.74520592"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.67225581"
                        y3="-6.1400373"
                        z3="-0.65650493"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.72964692"
                        y3="-5.84264334"
                        z3="-0.77333391"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.69069669"
                        y3="-4.3775695"
                        z3="-0.8699309"/>
                  <atom elementType="S"
                        id="a32"
                        x3="4.96142444"
                        y3="-2.6693767"
                        z3="-0.8863789"/>
                  <atom elementType="S"
                        id="a33"
                        x3="4.81379945"
                        y3="-1.80830179"
                        z3="-2.81003168"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.22668375"
                        y3="1.81883079"
                        z3="0.38377596"/>
                  <atom elementType="S"
                        id="a35"
                        x3="3.76380557"
                        y3="-0.27103497"
                        z3="0.80055391"/>
                  <atom elementType="S"
                        id="a36"
                        x3="4.67624847"
                        y3="1.09309488"
                        z3="-0.51521094"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="3.41262561"
                        y3="0.14925798"
                        z3="-2.32699774"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="6.30646628"
                        y3="-0.27877197"
                        z3="-1.57412982"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="5.53126737"
                        y3="-4.04350054"
                        z3="-3.05910165"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a33" order="S"/>
                  <bond atomRefs2="a38 a33" order="S"/>
               </bondArray>
               <formula concise="C22H10Li3S4">
                  <atomArray count="22 10 3 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">413.31839999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H10S4.3Li/c23-25-16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)26-24;;;/h1-10H;;;/rC22H10Li3S4/c23-29-24-28(25-29)26-22-15-8-6-11-2-1-3-13-10-14-5-4-12-7-9-16(27-29)21(22)18(12)19(14)20(15)17(11)13/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,33,36,32,35;37;38;39/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1;;;/rA:39nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHSSHSS3Li2Li2Li/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;s32;s13;s17;s35;s33s36;s33s36;s33;/rC:-1.5514,-2.5396,-.6763;-2.6457,-1.7122,-.7547;-.2427,-1.9806,-.5087;-3.6303,-2.1431,-.8948;-2.5207,-.3137,-.6493;-.0963,-.589,-.3802;-1.2354,.2478,-.4443;-3.6418,.5349,-.7155;-1.1091,1.6482,-.2748;-3.4976,1.8965,-.5769;-2.2368,2.4529,-.3533;1.1909,-.0391,-.0928;1.2707,1.3794,.1408;.1883,2.1775,.0212;.8932,-2.8219,-.4789;2.2042,-2.266,-.3407;2.3104,-.8736,-.0212;.289,3.2454,.1725;-2.1364,3.5237,-.226;-4.6223,.1025,-.8708;-4.365,2.5406,-.6292;3.2956,-3.1612,-.5391;.7054,-4.2297,-.5897;-1.6962,-3.9637,-.7621;-.6193,-4.7677,-.7091;3.08,-4.5249,-.6231;1.8045,-5.0677,-.5971;3.9278,-5.1869,-.7452;1.6723,-6.14,-.6565;-.7296,-5.8426,-.7733;-2.6907,-4.3776,-.8699;4.9614,-2.6694,-.8864;4.8138,-1.8083,-2.81;2.2267,1.8188,.3838;3.7638,-.271,.8006;4.6762,1.0931,-.5152;3.4126,.1493,-2.327;6.3065,-.2788,-1.5741;5.5313,-4.0435,-3.0591;/R:/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,39,37,38,35,32,36,33/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,28.3</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">22 10 4 3</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="246" startLine="246">
                     <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">2.81137860</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.23700728</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.25881637</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.65650905</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.23733378</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.23159681</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   857 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-11-27T01:09:12.132</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2459.744498970</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.55136383"
                        y3="-2.53955071"
                        z3="-0.67630192"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.6457247"
                        y3="-1.7122318"
                        z3="-0.75471391"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.24271997"
                        y3="-1.98061678"
                        z3="-0.50870794"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.63034759"
                        y3="-2.14305876"
                        z3="-0.8947889"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.52069871"
                        y3="-0.31369297"
                        z3="-0.64933993"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.09625899"
                        y3="-0.58902893"
                        z3="-0.38023096"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.23539286"
                        y3="0.24781897"
                        z3="-0.44426195"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.64175758"
                        y3="0.53486894"
                        z3="-0.71554392"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.10907487"
                        y3="1.64819881"
                        z3="-0.27481697"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.4975906"
                        y3="1.89651078"
                        z3="-0.57692394"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.23675074"
                        y3="2.45292672"
                        z3="-0.35326596"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.19090986"
                        y3="-0.03909299"
                        z3="-0.09277199"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.27065885"
                        y3="1.37941385"
                        z3="0.14081598"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.18828798"
                        y3="2.17748075"
                        z3="0.021215"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.8932269"
                        y3="-2.82187568"
                        z3="-0.47894995"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.20422975"
                        y3="-2.26600674"
                        z3="-0.34068996"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.31039974"
                        y3="-0.8735659"
                        z3="-0.021222"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.28897097"
                        y3="3.24544263"
                        z3="0.17251698"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.13641476"
                        y3="3.5236606"
                        z3="-0.22596697"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.62227147"
                        y3="0.10253099"
                        z3="-0.8708419"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.36499551"
                        y3="2.54055271"
                        z3="-0.62920893"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.29557163"
                        y3="-3.16121964"
                        z3="-0.53911694"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.70535192"
                        y3="-4.22972152"
                        z3="-0.58968593"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.69616781"
                        y3="-3.96371155"
                        z3="-0.76205791"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.61929993"
                        y3="-4.76768146"
                        z3="-0.70914992"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.08000065"
                        y3="-4.52488949"
                        z3="-0.62309793"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.80453879"
                        y3="-5.06769142"
                        z3="-0.59705993"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.92783455"
                        y3="-5.18691441"
                        z3="-0.74520592"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.67225581"
                        y3="-6.1400373"
                        z3="-0.65650492"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.72964692"
                        y3="-5.84264334"
                        z3="-0.77333391"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.69069669"
                        y3="-4.3775695"
                        z3="-0.8699309"/>
                  <atom elementType="S"
                        id="a32"
                        x3="4.96142444"
                        y3="-2.6693767"
                        z3="-0.8863789"/>
                  <atom elementType="S"
                        id="a33"
                        x3="4.81379945"
                        y3="-1.8083018"
                        z3="-2.81003168"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.22668375"
                        y3="1.8188308"
                        z3="0.38377596"/>
                  <atom elementType="S"
                        id="a35"
                        x3="3.76380557"
                        y3="-0.27103497"
                        z3="0.80055391"/>
                  <atom elementType="S"
                        id="a36"
                        x3="4.67624847"
                        y3="1.09309488"
                        z3="-0.51521094"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="3.41262561"
                        y3="0.14925798"
                        z3="-2.32699774"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="6.30646628"
                        y3="-0.27877197"
                        z3="-1.57412982"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="5.53126737"
                        y3="-4.04350054"
                        z3="-3.05910166"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a33" order="S"/>
                  <bond atomRefs2="a38 a33" order="S"/>
               </bondArray>
               <formula concise="C22H10Li3S4">
                  <atomArray count="22 10 3 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">413.31839999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H10S4.3Li/c23-25-16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)26-24;;;/h1-10H;;;/rC22H10Li3S4/c23-29-24-28(25-29)26-22-15-8-6-11-2-1-3-13-10-14-5-4-12-7-9-16(27-29)21(22)18(12)19(14)20(15)17(11)13/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,33,36,32,35;37;38;39/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1;;;/rA:39nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHSSHSS3Li2Li2Li/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;s32;s13;s17;s35;s33s36;s33s36;s33;/rC:-1.5514,-2.5396,-.6763;-2.6457,-1.7122,-.7547;-.2427,-1.9806,-.5087;-3.6303,-2.1431,-.8948;-2.5207,-.3137,-.6493;-.0963,-.589,-.3802;-1.2354,.2478,-.4443;-3.6418,.5349,-.7155;-1.1091,1.6482,-.2748;-3.4976,1.8965,-.5769;-2.2368,2.4529,-.3533;1.1909,-.0391,-.0928;1.2707,1.3794,.1408;.1883,2.1775,.0212;.8932,-2.8219,-.4789;2.2042,-2.266,-.3407;2.3104,-.8736,-.0212;.289,3.2454,.1725;-2.1364,3.5237,-.226;-4.6223,.1025,-.8708;-4.365,2.5406,-.6292;3.2956,-3.1612,-.5391;.7054,-4.2297,-.5897;-1.6962,-3.9637,-.7621;-.6193,-4.7677,-.7091;3.08,-4.5249,-.6231;1.8045,-5.0677,-.5971;3.9278,-5.1869,-.7452;1.6723,-6.14,-.6565;-.7296,-5.8426,-.7733;-2.6907,-4.3776,-.8699;4.9614,-2.6694,-.8864;4.8138,-1.8083,-2.81;2.2267,1.8188,.3838;3.7638,-.271,.8006;4.6762,1.0931,-.5152;3.4126,.1493,-2.327;6.3065,-.2788,-1.5741;5.5313,-4.0435,-3.0591;/R:/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,39,37,38,35,32,36,33/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,28.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1139</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">107</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1139</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">107</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">1493</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">613</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">4912.87</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">1300.49</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3059.92</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-1.045207</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.044714</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-1.000493</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2459.7444989698033</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2459.7428657271</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1518624034</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1502291607</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">1-3,5-17,22-27 4,18-21,28-31,34 32,33,35,36 37-39</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">215.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-214.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">-0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">571.149445 -563.037091 8.112353 -481.026763 475.268793 -5.757969 -264.793315 257.897109 -6.896206</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">30.7669</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-65.535638</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">176.716450</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">7925.755200 -7938.198902 -12.443702 4812.662183 -4887.687964 -75.025781 876.002780 -985.140212 -109.137431 -2218.536004 2161.199582 -57.336422 -1186.404838 1124.154829 -62.250010 1011.302912 -982.284426 29.018486</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">1-107</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">1-107</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
