<?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-mSVP</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-mSVP</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-mSVP</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">37-40</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">pbeh-3c</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-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">4s2p1d 2s 4s3p1d 3s2p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.61419752"
                        y3="-2.58885341"
                        z3="-0.48190185"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.74973519"
                        y3="-1.81491529"
                        z3="-0.48969674"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.32105936"
                        y3="-1.97242308"
                        z3="-0.46097925"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.72209858"
                        y3="-2.29288494"
                        z3="-0.51876674"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.6773718"
                        y3="-0.40733795"
                        z3="-0.46537085"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.22213667"
                        y3="-0.57290224"
                        z3="-0.40055805"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.40250514"
                        y3="0.21494418"
                        z3="-0.40164165"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.83390327"
                        y3="0.39593046"
                        z3="-0.49038574"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.32415085"
                        y3="1.62973652"
                        z3="-0.32787176"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.73608218"
                        y3="1.7680644"
                        z3="-0.44219935"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.48762222"
                        y3="2.38622083"
                        z3="-0.35321446"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.06056358"
                        y3="0.0397764"
                        z3="-0.27163267"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.09371838"
                        y3="1.47490043"
                        z3="-0.16945688"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.0257452"
                        y3="2.22624825"
                        z3="-0.22075877"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.8553016"
                        y3="-2.75543559"
                        z3="-0.51643434"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.15123516"
                        y3="-2.13956766"
                        z3="-0.49961014"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.23035925"
                        y3="-0.73265562"
                        z3="-0.21527158"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.04588799"
                        y3="3.30617693"
                        z3="-0.17355148"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.42188323"
                        y3="3.46645581"
                        z3="-0.30123717"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.80488936"
                        y3="-0.08043119"
                        z3="-0.54558054"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.63250997"
                        y3="2.37377503"
                        z3="-0.46459455"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.25450173"
                        y3="-3.00412476"
                        z3="-0.76854181"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.71812822"
                        y3="-4.17336893"
                        z3="-0.58553443"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.69958171"
                        y3="-4.02058084"
                        z3="-0.50283354"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.58613983"
                        y3="-4.77279706"
                        z3="-0.55296954"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.08649675"
                        y3="-4.3768946"
                        z3="-0.842726"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.84236159"
                        y3="-4.96904974"
                        z3="-0.69671762"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.94514365"
                        y3="-5.00570483"
                        z3="-1.04224548"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.7465838"
                        y3="-6.04646761"
                        z3="-0.73695062"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.65088723"
                        y3="-5.85343944"
                        z3="-0.57806113"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.6787225"
                        y3="-4.48276509"
                        z3="-0.48491595"/>
                  <atom elementType="S"
                        id="a32"
                        x3="4.91952804"
                        y3="-2.52110601"
                        z3="-1.15405807"/>
                  <atom elementType="S"
                        id="a33"
                        x3="4.74138656"
                        y3="-1.31347955"
                        z3="-2.86295108"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.05399157"
                        y3="1.95952548"
                        z3="-0.07224859"/>
                  <atom elementType="S"
                        id="a35"
                        x3="3.68186348"
                        y3="0.05940939"
                        z3="0.36750066"/>
                  <atom elementType="S"
                        id="a36"
                        x3="7.14138799"
                        y3="-0.0013597"
                        z3="-0.99674079"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="4.87180235"
                        y3="0.79782771"
                        z3="-1.54397642"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="5.74030315"
                        y3="-1.07892168"
                        z3="0.66982592"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="5.08243432"
                        y3="-3.5275876"
                        z3="-3.62416679"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="7.0773848"
                        y3="-0.48285145"
                        z3="-3.32115482"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" 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 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" 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 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a26" 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 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a33" order="S"/>
                  <bond atomRefs2="a37 a36" order="S"/>
                  <bond atomRefs2="a38 a36" order="S"/>
                  <bond atomRefs2="a38 a32" order="S"/>
                  <bond atomRefs2="a40 a33" order="S"/>
               </bondArray>
               <formula concise="C22H10Li4S4">
                  <atomArray count="22 10 4 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">420.25939999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H10S3.4Li.S/c23-22-15-8-6-11-2-1-3-13-10-14-5-4-12-7-9-16(25-24)21(22)18(12)19(14)20(15)17(11)13;;;;;/h1-10H;;;;;/rC22H10Li4S4/c23-30-24-29-25-27(26(29)30)22-15-8-6-11-2-1-3-13-10-14-5-4-12-7-9-16(28(25)30)21(22)18(12)19(14)20(15)17(11)13/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,35,33,32;37;38;39;40;36/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:40nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHS3SHS3S3Li3Li3LiLi2/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;;s33s35s36;s32s35s36;s33;s33s36;/rC:-1.6142,-2.5889,-.4819;-2.7497,-1.8149,-.4897;-.3211,-1.9724,-.461;-3.7221,-2.2929,-.5188;-2.6774,-.4073,-.4654;-.2221,-.5729,-.4006;-1.4025,.2149,-.4016;-3.8339,.3959,-.4904;-1.3242,1.6297,-.3279;-3.7361,1.7681,-.4422;-2.4876,2.3862,-.3532;1.0606,.0398,-.2716;1.0937,1.4749,-.1695;-.0257,2.2262,-.2208;.8553,-2.7554,-.5164;2.1512,-2.1396,-.4996;2.2304,-.7327,-.2153;.0459,3.3062,-.1736;-2.4219,3.4665,-.3012;-4.8049,-.0804,-.5456;-4.6325,2.3738,-.4646;3.2545,-3.0041,-.7685;.7181,-4.1734,-.5855;-1.6996,-4.0206,-.5028;-.5861,-4.7728,-.553;3.0865,-4.3769,-.8427;1.8424,-4.969,-.6967;3.9451,-5.0057,-1.0422;1.7466,-6.0465,-.737;-.6509,-5.8534,-.5781;-2.6787,-4.4828,-.4849;4.9195,-2.5211,-1.1541;4.7414,-1.3135,-2.863;2.054,1.9595,-.0722;3.6819,.0594,.3675;7.1414,-.0014,-.9967;4.8718,.7978,-1.544;5.7403,-1.0789,.6698;5.0824,-3.5276,-3.6242;7.0774,-.4829,-3.3212;/R:/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,39,40,38,37,35,32,36,33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.3,26.3,27.3,28.3,29.3</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 4</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">25 4 36 16</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">15 2 18 9</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[4s2p1d|8s4p1d] [2s|4s] [4s3p1d|10s7p1d] [3s2p|7s3p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="240" startLine="240">
                     <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="1280" startLine="1280">
                     <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">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.61419751"
                                 y3="-2.5888534"
                                 z3="-0.48190185"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.74973519"
                                 y3="-1.81491529"
                                 z3="-0.48969674"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.32105936"
                                 y3="-1.97242308"
                                 z3="-0.46097925"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-3.72209858"
                                 y3="-2.29288494"
                                 z3="-0.51876674"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.6773718"
                                 y3="-0.40733795"
                                 z3="-0.46537085"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.22213667"
                                 y3="-0.57290223"
                                 z3="-0.40055805"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.40250514"
                                 y3="0.21494418"
                                 z3="-0.40164165"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.83390327"
                                 y3="0.39593045"
                                 z3="-0.49038574"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.32415085"
                                 y3="1.62973652"
                                 z3="-0.32787176"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.73608218"
                                 y3="1.7680644"
                                 z3="-0.44219935"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.48762222"
                                 y3="2.38622083"
                                 z3="-0.35321446"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.06056358"
                                 y3="0.03977639"
                                 z3="-0.27163267"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.09371838"
                                 y3="1.47490043"
                                 z3="-0.16945688"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.0257452"
                                 y3="2.22624825"
                                 z3="-0.22075877"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.8553016"
                                 y3="-2.75543559"
                                 z3="-0.51643434"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.15123515"
                                 y3="-2.13956766"
                                 z3="-0.49961015"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.23035925"
                                 y3="-0.73265562"
                                 z3="-0.21527157"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.045888"
                                 y3="3.30617693"
                                 z3="-0.17355148"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.42188323"
                                 y3="3.46645581"
                                 z3="-0.30123717"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.80488936"
                                 y3="-0.08043119"
                                 z3="-0.54558054"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.63250997"
                                 y3="2.37377503"
                                 z3="-0.46459455"/>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.25450173"
                                 y3="-3.00412476"
                                 z3="-0.76854181"/>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.71812822"
                                 y3="-4.17336893"
                                 z3="-0.58553444"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.69958171"
                                 y3="-4.02058085"
                                 z3="-0.50283354"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.58613983"
                                 y3="-4.77279706"
                                 z3="-0.55296954"/>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.08649675"
                                 y3="-4.3768946"
                                 z3="-0.842726"/>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.84236159"
                                 y3="-4.96904973"
                                 z3="-0.69671762"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.94514365"
                                 y3="-5.00570483"
                                 z3="-1.04224548"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.7465838"
                                 y3="-6.04646762"
                                 z3="-0.73695062"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.65088723"
                                 y3="-5.85343944"
                                 z3="-0.57806113"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.6787225"
                                 y3="-4.48276509"
                                 z3="-0.48491594"/>
                           <atom elementType="S"
                                 id="a32"
                                 x3="4.91952804"
                                 y3="-2.52110602"
                                 z3="-1.15405807"/>
                           <atom elementType="S"
                                 id="a33"
                                 x3="4.74138656"
                                 y3="-1.31347955"
                                 z3="-2.86295108"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.05399157"
                                 y3="1.95952548"
                                 z3="-0.07224859"/>
                           <atom elementType="S"
                                 id="a35"
                                 x3="3.68186348"
                                 y3="0.05940939"
                                 z3="0.36750066"/>
                           <atom elementType="S"
                                 id="a36"
                                 x3="7.14138799"
                                 y3="-0.0013597"
                                 z3="-0.99674079"/>
                           <atom elementType="Li"
                                 id="a37"
                                 x3="4.87180235"
                                 y3="0.79782771"
                                 z3="-1.54397643"/>
                           <atom elementType="Li"
                                 id="a38"
                                 x3="5.74030315"
                                 y3="-1.07892168"
                                 z3="0.66982592"/>
                           <atom elementType="Li"
                                 id="a39"
                                 x3="5.08243433"
                                 y3="-3.5275876"
                                 z3="-3.62416679"/>
                           <atom elementType="Li"
                                 id="a40"
                                 x3="7.0773848"
                                 y3="-0.48285144"
                                 z3="-3.32115483"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" 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 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" 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 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a26" 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 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a36 a40" order="S"/>
                           <bond atomRefs2="a37 a33" order="S"/>
                           <bond atomRefs2="a37 a36" order="S"/>
                           <bond atomRefs2="a38 a36" order="S"/>
                           <bond atomRefs2="a38 a32" order="S"/>
                           <bond atomRefs2="a40 a33" order="S"/>
                        </bondArray>
                        <formula concise="C22H10Li4S4">
                           <atomArray count="22 10 4 4" elementType="C H Li S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">420.25939999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H10S3.4Li.S/c23-22-15-8-6-11-2-1-3-13-10-14-5-4-12-7-9-16(25-24)21(22)18(12)19(14)20(15)17(11)13;;;;;/h1-10H;;;;;/rC22H10Li4S4/c23-30-24-29-25-27(26(29)30)22-15-8-6-11-2-1-3-13-10-14-5-4-12-7-9-16(28(25)30)21(22)18(12)19(14)20(15)17(11)13/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,35,33,32;37;38;39;40;36/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:40nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHS3SHS3S3Li3Li3LiLi2/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;;s33s35s36;s32s35s36;s33;s33s36;/rC:-1.6142,-2.5889,-.4819;-2.7497,-1.8149,-.4897;-.3211,-1.9724,-.461;-3.7221,-2.2929,-.5188;-2.6774,-.4073,-.4654;-.2221,-.5729,-.4006;-1.4025,.2149,-.4016;-3.8339,.3959,-.4904;-1.3242,1.6297,-.3279;-3.7361,1.7681,-.4422;-2.4876,2.3862,-.3532;1.0606,.0398,-.2716;1.0937,1.4749,-.1695;-.0257,2.2262,-.2208;.8553,-2.7554,-.5164;2.1512,-2.1396,-.4996;2.2304,-.7327,-.2153;.0459,3.3062,-.1736;-2.4219,3.4665,-.3012;-4.8049,-.0804,-.5456;-4.6325,2.3738,-.4646;3.2545,-3.0041,-.7685;.7181,-4.1734,-.5855;-1.6996,-4.0206,-.5028;-.5861,-4.7728,-.553;3.0865,-4.3769,-.8427;1.8424,-4.969,-.6967;3.9451,-5.0057,-1.0422;1.7466,-6.0465,-.737;-.6509,-5.8534,-.5781;-2.6787,-4.4828,-.4849;4.9195,-2.5211,-1.1541;4.7414,-1.3135,-2.863;2.054,1.9595,-.0722;3.6819,.0594,.3675;7.1414,-.0014,-.9967;4.8718,.7978,-1.544;5.7403,-1.0789,.6698;5.0824,-3.5276,-3.6242;7.0774,-.4829,-3.3212;/R:/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,39,40,38,37,35,32,36,33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.3,26.3,27.3,28.3,29.3</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.19196602</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.20407383</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.44992311</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.00464544</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.20998743</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.41863356</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   972 MByte</scalar>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.19196602</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.20407383</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.44992311</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.00464544</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.20998743</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.41863356</scalar>
                     </list>
                  </module>
                  <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>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2026-02-06T09:38:11.801</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="4800">0.0286996115 -0.0217830128 0.0937355271 -0.0206869888 -0.0099383111 -0.0040479694 0.1171891751 0.0174030372 -0.0187392808 0.0143443608 0.0102179518 0.0107518076 0.0134404969 0.0252568733 0.0429099565 0.0298997764 -0.0415245064 -0.0171540596 0.0138246246 0.0539796935 -0.0273906465 0.0387177119 0.0312314231 0.0173940230 -0.0319873563 -0.0390938377 -0.0469282501 0.0161369389 -0.0374872425 0.0987882645 -0.0247569488 -0.0368540970 0.0056903346 -0.0463038648 0.0894741334 -0.0349696471 -0.0243096056 0.0018898418 0.0081226437 0.0952300609 0.0213253682 -0.0770756386 -0.0358430031 0.0074331156 -0.1226334032 -0.0847918331 0.0242947836 -0.2528190178 -0.0301703862 -0.0048158686 0.0180616402 -0.0485515670 -0.0255873449 -0.0179110206 0.0007797735 -0.0763806728 -0.0026956323 -0.0011000986 -0.0044646365 -0.0013493309 -0.1066966454 0.0078491585 0.0368088144 -0.0117641387 0.0642893701 -0.0133805556 -0.0014048311 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            </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">458</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">109</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">458</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">109</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">1579</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">651</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">4824.86</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">1361.50</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3175.80</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-1.032373</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.032268</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-1.000106</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2463.7352521502971</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2463.7338159770</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1898692076</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1884330343</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 37-40</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.75506151</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">218.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-217.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">1.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">655.012707 -643.107023 11.905684 -481.777259 476.536192 -5.241067 -309.262117 301.517416 -7.744701</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">38.4799</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-46.844465</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">207.718665</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">10170.911985 -10150.338868 20.573117 4489.755021 -4565.539040 -75.784018 1022.631352 -1107.953845 -85.322494 -2200.819220 2150.068671 -50.750549 -1885.444267 1799.351280 -86.092987 981.726298 -950.691897 31.034401</array>
               </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">0.210081871286</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.28620450811399994</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.67868</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.287149090018</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-2463.525170278714</scalar>
                  </list>
               </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">0.210081871286</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.28620450811399994</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.67868</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.287149090018</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-2463.525170278714</scalar>
                  </list>
               </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">1-109</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">1-108</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
