<?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">1,3-6,8-16,20-21,23-25</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">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">2,7,22</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</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">17-19,26-27,29,32</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">28,30-31,33</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">34-37</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="5">c n h s li</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="5">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="5">6s3p3d1f 6s3p3d1f 3s2p 6s6p3d1f 5s4p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.71330281"
                        y3="-2.14306476"
                        z3="-0.65262893"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.77976468"
                        y3="-1.41762784"
                        z3="-0.39401296"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.39497596"
                        y3="-1.64033281"
                        z3="-0.66478992"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.60045671"
                        y3="-0.09751899"
                        z3="-0.14841098"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.20170698"
                        y3="-0.27905097"
                        z3="-0.43127295"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.33348885"
                        y3="0.51601694"
                        z3="-0.17410098"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.71739058"
                        y3="0.58419993"
                        z3="0.11713999"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.22847586"
                        y3="1.89883578"
                        z3="0.04901299"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.60826959"
                        y3="1.89151679"
                        z3="0.35202296"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.41413973"
                        y3="2.58943971"
                        z3="0.32498896"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.08037988"
                        y3="0.29528597"
                        z3="-0.51573194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.16248087"
                        y3="1.71082081"
                        z3="-0.31782796"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.07560899"
                        y3="2.47596872"
                        z3="-0.02964"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.70604992"
                        y3="-2.49449172"
                        z3="-0.8524339"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.03137777"
                        y3="-1.96526978"
                        z3="-0.76933591"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.19907175"
                        y3="-0.53077894"
                        z3="-0.80433391"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.19283998"
                        y3="3.5378636"
                        z3="0.14283898"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.40912773"
                        y3="3.65405359"
                        z3="0.51348094"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.53137449"
                        y3="2.41320573"
                        z3="0.56845994"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.09507365"
                        y3="-2.92287067"
                        z3="-0.63710093"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.45677495"
                        y3="-3.86758756"
                        z3="-1.08789288"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.88437579"
                        y3="-3.46725261"
                        z3="-0.9188799"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.8928639"
                        y3="-4.3660505"
                        z3="-1.16493387"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.82377668"
                        y3="-4.26226352"
                        z3="-0.97561189"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.55310682"
                        y3="-4.72052246"
                        z3="-1.21930986"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.64519759"
                        y3="-4.96656844"
                        z3="-0.96362589"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.38927584"
                        y3="-5.76640735"
                        z3="-1.44416684"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-1.32131485"
                        y3="-5.94106333"
                        z3="-1.51644183"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.83358868"
                        y3="-3.81795857"
                        z3="-0.94159189"/>
                  <atom elementType="S"
                        id="a30"
                        x3="4.60881148"
                        y3="-2.6236797"
                        z3="0.13168899"/>
                  <atom elementType="S"
                        id="a31"
                        x3="7.12524719"
                        y3="-1.12246987"
                        z3="-2.16049776"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.13461976"
                        y3="2.18048175"
                        z3="-0.37744296"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.63509859"
                        y3="0.25191397"
                        z3="-1.34627585"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="4.98615643"
                        y3="-1.03906788"
                        z3="-2.94243167"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="5.70195535"
                        y3="-0.54305694"
                        z3="-0.40344195"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="6.55982326"
                        y3="-3.13446364"
                        z3="-1.26874986"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="-4.82072545"
                        y3="-1.14131287"
                        z3="-0.08129999"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a33" order="S"/>
                  <bond atomRefs2="a35 a30" order="S"/>
                  <bond atomRefs2="a36 a30" order="S"/>
                  <bond atomRefs2="a37 a2" order="S"/>
               </bondArray>
               <formula concise="C19H7Li4N3S4">
                  <atomArray count="19 7 4 3 4" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">426.2473999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.4Li.S/c23-10-4-3-9-13-14(10)16(24)8-2-1-7-5-6-20-17-11(7)12(8)15(13)18(21-17)22-19(9)25;;;;;/h1-6,22H;;;;;/q-2;;;;+2;/rC19H7Li4N3S4/c27-18-9-3-4-10-14-13(9)15-12-8(16(14)29-22-30-21-28(10)23(29)30)2-1-7-5-6-25-19(11(7)12)26(20-25)17(15)24-18/h1-6,24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,30,33,28;34;35;36;37;31/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1,25.1;;;;;/rA:37nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HS3S3HS3Li2Li3Li2Li2/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s14;s11s15;s13;s10;s9;s15;s14;s1;s21s22;s20;s21s24;s24;s25;s23;s22;s20;;s12;s16;s31s33;s30s31s33;s30s31;s2s7;/rC:-1.7133,-2.1431,-.6526;-2.7798,-1.4176,-.394;-.395,-1.6403,-.6648;-2.6005,-.0975,-.1484;-.2017,-.2791,-.4313;-1.3335,.516,-.1741;-3.7174,.5842,.1171;-1.2285,1.8988,.049;-3.6083,1.8915,.352;-2.4141,2.5894,.325;1.0804,.2953,-.5157;1.1625,1.7108,-.3178;.0756,2.476,-.0296;.706,-2.4945,-.8524;2.0314,-1.9653,-.7693;2.1991,-.5308,-.8043;.1928,3.5379,.1428;-2.4091,3.6541,.5135;-4.5314,2.4132,.5685;3.0951,-2.9229,-.6371;.4568,-3.8676,-1.0879;-1.8844,-3.4673,-.9189;-.8929,-4.3661,-1.1649;2.8238,-4.2623,-.9756;1.5531,-4.7205,-1.2193;3.6452,-4.9666,-.9636;1.3893,-5.7664,-1.4442;-1.3213,-5.9411,-1.5164;-2.8336,-3.818,-.9416;4.6088,-2.6237,.1317;7.1252,-1.1225,-2.1605;2.1346,2.1805,-.3774;3.6351,.2519,-1.3463;4.9862,-1.0391,-2.9424;5.702,-.5431,-.4034;6.5598,-3.1345,-1.2687;-4.8207,-1.1413,-.0813;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,37,36,34,35,22,7,2,28,30,33,31/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.3,27.1,28.3,29.3,30.3</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="5">c n h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">19 3 7 4 4</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">52 52 11 72 23</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">37 37 9 46 17</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[6s3p3d1f|12s6p3d1f] [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">1.85961177</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.70985971</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.41931444</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.78345451</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.67751837</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.40030931</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   833 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-11-25T13:35:56.595</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2515.688580525</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.7133028"
                        y3="-2.14306476"
                        z3="-0.65262892"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.77976469"
                        y3="-1.41762784"
                        z3="-0.39401295"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.39497596"
                        y3="-1.64033282"
                        z3="-0.66478993"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.60045671"
                        y3="-0.09751899"
                        z3="-0.14841098"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.20170698"
                        y3="-0.27905097"
                        z3="-0.43127295"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.33348885"
                        y3="0.51601694"
                        z3="-0.17410098"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.71739058"
                        y3="0.58419994"
                        z3="0.11713999"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.22847586"
                        y3="1.89883579"
                        z3="0.04901299"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.60826959"
                        y3="1.89151679"
                        z3="0.35202296"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.41413973"
                        y3="2.58943971"
                        z3="0.32498896"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.08037988"
                        y3="0.29528597"
                        z3="-0.51573194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.16248087"
                        y3="1.71082081"
                        z3="-0.31782797"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.07560899"
                        y3="2.47596872"
                        z3="-0.02964"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.70604992"
                        y3="-2.49449171"
                        z3="-0.8524339"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.03137777"
                        y3="-1.96526978"
                        z3="-0.76933591"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.19907175"
                        y3="-0.53077894"
                        z3="-0.80433391"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.19283998"
                        y3="3.5378636"
                        z3="0.14283899"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.40912773"
                        y3="3.65405358"
                        z3="0.51348094"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.53137449"
                        y3="2.41320572"
                        z3="0.56845994"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.09507365"
                        y3="-2.92287067"
                        z3="-0.63710093"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.45677495"
                        y3="-3.86758756"
                        z3="-1.08789288"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.88437579"
                        y3="-3.46725261"
                        z3="-0.9188799"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.8928639"
                        y3="-4.36605051"
                        z3="-1.16493387"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.82377668"
                        y3="-4.26226352"
                        z3="-0.97561189"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.55310682"
                        y3="-4.72052247"
                        z3="-1.21930986"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.64519758"
                        y3="-4.96656844"
                        z3="-0.96362589"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.38927584"
                        y3="-5.76640735"
                        z3="-1.44416684"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-1.32131485"
                        y3="-5.94106333"
                        z3="-1.51644183"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.83358868"
                        y3="-3.81795857"
                        z3="-0.94159189"/>
                  <atom elementType="S"
                        id="a30"
                        x3="4.60881148"
                        y3="-2.6236797"
                        z3="0.13168898"/>
                  <atom elementType="S"
                        id="a31"
                        x3="7.12524719"
                        y3="-1.12246987"
                        z3="-2.16049776"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.13461976"
                        y3="2.18048175"
                        z3="-0.37744296"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.63509859"
                        y3="0.25191397"
                        z3="-1.34627585"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="4.98615643"
                        y3="-1.03906788"
                        z3="-2.94243167"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="5.70195535"
                        y3="-0.54305694"
                        z3="-0.40344195"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="6.55982326"
                        y3="-3.13446365"
                        z3="-1.26874985"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="-4.82072545"
                        y3="-1.14131287"
                        z3="-0.08129999"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a33" order="S"/>
                  <bond atomRefs2="a35 a30" order="S"/>
                  <bond atomRefs2="a36 a30" order="S"/>
                  <bond atomRefs2="a37 a2" order="S"/>
               </bondArray>
               <formula concise="C19H7Li4N3S4">
                  <atomArray count="19 7 4 3 4" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">426.2473999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.4Li.S/c23-10-4-3-9-13-14(10)16(24)8-2-1-7-5-6-20-17-11(7)12(8)15(13)18(21-17)22-19(9)25;;;;;/h1-6,22H;;;;;/q-2;;;;+2;/rC19H7Li4N3S4/c27-18-9-3-4-10-14-13(9)15-12-8(16(14)29-22-30-21-28(10)23(29)30)2-1-7-5-6-25-19(11(7)12)26(20-25)17(15)24-18/h1-6,24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,30,33,28;34;35;36;37;31/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1,25.1;;;;;/rA:37nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HS3S3HS3Li2Li3Li2Li2/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s14;s11s15;s13;s10;s9;s15;s14;s1;s21s22;s20;s21s24;s24;s25;s23;s22;s20;;s12;s16;s31s33;s30s31s33;s30s31;s2s7;/rC:-1.7133,-2.1431,-.6526;-2.7798,-1.4176,-.394;-.395,-1.6403,-.6648;-2.6005,-.0975,-.1484;-.2017,-.2791,-.4313;-1.3335,.516,-.1741;-3.7174,.5842,.1171;-1.2285,1.8988,.049;-3.6083,1.8915,.352;-2.4141,2.5894,.325;1.0804,.2953,-.5157;1.1625,1.7108,-.3178;.0756,2.476,-.0296;.706,-2.4945,-.8524;2.0314,-1.9653,-.7693;2.1991,-.5308,-.8043;.1928,3.5379,.1428;-2.4091,3.6541,.5135;-4.5314,2.4132,.5685;3.0951,-2.9229,-.6371;.4568,-3.8676,-1.0879;-1.8844,-3.4673,-.9189;-.8929,-4.3661,-1.1649;2.8238,-4.2623,-.9756;1.5531,-4.7205,-1.2193;3.6452,-4.9666,-.9636;1.3893,-5.7664,-1.4442;-1.3213,-5.9411,-1.5164;-2.8336,-3.818,-.9416;4.6088,-2.6237,.1317;7.1252,-1.1225,-2.1605;2.1346,2.1805,-.3774;3.6351,.2519,-1.3463;4.9862,-1.0391,-2.9424;5.702,-.5431,-.4034;6.5598,-3.1345,-1.2687;-4.8207,-1.1413,-.0813;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,37,36,34,35,22,7,2,28,30,33,31/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.3,27.1,28.3,29.3,30.3</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">1129</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">109</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1129</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">1515</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">646</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">5033.51</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">1353.00</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3080.00</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.068199</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.065550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.002650</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2515.6885805249244</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2515.6974167145</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1395428393</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1483790289</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">c n h s li</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="5">2.00 1.83 1.30 2.16 1.57</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="5">1,3-6,8-16,20,21,23-25 2,7,22 17-19,26,27,29,32 28,30,31,33 34-37</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">218.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-218.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">-0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">388.793084 -399.514476 -10.721392 -583.699004 585.143461 1.444457 -305.267430 307.211756 1.944326</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">27.9378</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-163.470465</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">53.554885</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">8507.096659 -8686.450661 -179.354002 6025.873269 -6186.327208 -160.453938 850.442699 -1001.046153 -150.603455 -1699.219863 1689.634884 -9.584979 -1478.637763 1504.141913 25.504150 1469.014521 -1469.499616 -0.485095</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">1-109</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">1-109</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
