<?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">17-19,26-28,31</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">29-30,32-33,42</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">34-41</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="-2.00262577"
                        y3="-2.6802097"
                        z3="-0.47331995"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.09907465"
                        y3="-1.97948378"
                        z3="-0.39384096"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.68912092"
                        y3="-2.15613276"
                        z3="-0.39063296"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.98574566"
                        y3="-0.63813793"
                        z3="-0.21831898"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.55405794"
                        y3="-0.78723591"
                        z3="-0.20827998"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.7203658"
                        y3="-0.007436"
                        z3="-0.12074299"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.11937953"
                        y3="0.06437099"
                        z3="-0.13924898"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.63515681"
                        y3="1.38688684"
                        z3="0.06533999"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.02494754"
                        y3="1.37522384"
                        z3="0.032243"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.83438568"
                        y3="2.08658176"
                        z3="0.14110598"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.74593192"
                        y3="-0.21308898"
                        z3="-0.12768999"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.78855491"
                        y3="1.21633886"
                        z3="0.07651599"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.32887696"
                        y3="1.97748578"
                        z3="0.16714498"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.43715895"
                        y3="-2.98936066"
                        z3="-0.48689294"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.7317818"
                        y3="-2.39551873"
                        z3="-0.40072295"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.90823478"
                        y3="-0.98161989"
                        z3="-0.24673597"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.25204097"
                        y3="3.04521865"
                        z3="0.32892696"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.85357168"
                        y3="3.15883264"
                        z3="0.28184797"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.96542644"
                        y3="1.91268678"
                        z3="0.09014499"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.85520668"
                        y3="-3.28407563"
                        z3="-0.46833795"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.24439197"
                        y3="-4.3803955"
                        z3="-0.66657992"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-2.11724276"
                        y3="-4.03607454"
                        z3="-0.64844993"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.09928088"
                        y3="-4.92477844"
                        z3="-0.75134491"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.6438787"
                        y3="-4.64843847"
                        z3="-0.64939693"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.37025084"
                        y3="-5.18753641"
                        z3="-0.74889492"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.4970906"
                        y3="-5.3122154"
                        z3="-0.69647192"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.25156486"
                        y3="-6.25496129"
                        z3="-0.8820599"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.05791165"
                        y3="-4.4073365"
                        z3="-0.70517992"/>
                  <atom elementType="S"
                        id="a29"
                        x3="4.49107849"
                        y3="-2.69808869"
                        z3="-0.25504297"/>
                  <atom elementType="S"
                        id="a30"
                        x3="7.24587118"
                        y3="-1.7591358"
                        z3="-2.6861067"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.7598858"
                        y3="1.69197481"
                        z3="0.18373698"/>
                  <atom elementType="S"
                        id="a32"
                        x3="4.76040846"
                        y3="0.79288691"
                        z3="-1.8033368"/>
                  <atom elementType="S"
                        id="a33"
                        x3="8.31133806"
                        y3="1.06910488"
                        z3="-2.49802672"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="6.34937528"
                        y3="0.28996597"
                        z3="-3.67853558"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="6.88169622"
                        y3="-0.12246199"
                        z3="-0.93904489"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="6.55463326"
                        y3="-3.59751859"
                        z3="-1.29270485"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="9.43189293"
                        y3="-0.93924689"
                        z3="-3.08446965"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="4.87081445"
                        y3="-1.52316683"
                        z3="-2.35212473"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="3.92777855"
                        y3="-0.38545296"
                        z3="0.13759798"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="6.40763427"
                        y3="2.47895072"
                        z3="-1.89999078"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="2.49215472"
                        y3="0.39494396"
                        z3="-1.94769878"/>
                  <atom elementType="S"
                        id="a42"
                        x3="-1.45666983"
                        y3="-6.53866726"
                        z3="-0.95934789"/>
               </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 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" 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="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a33" order="S"/>
                  <bond atomRefs2="a34 a32" order="S"/>
                  <bond atomRefs2="a34 a30" order="S"/>
                  <bond atomRefs2="a35 a32" order="S"/>
                  <bond atomRefs2="a35 a33" order="S"/>
                  <bond atomRefs2="a35 a30" order="S"/>
                  <bond atomRefs2="a36 a29" order="S"/>
                  <bond atomRefs2="a38 a30" order="S"/>
                  <bond atomRefs2="a38 a29" order="S"/>
                  <bond atomRefs2="a39 a16" order="S"/>
                  <bond atomRefs2="a39 a32" order="S"/>
                  <bond atomRefs2="a39 a29" order="S"/>
                  <bond atomRefs2="a40 a33" order="S"/>
                  <bond atomRefs2="a41 a16" order="S"/>
               </bondArray>
               <formula concise="C19H7Li8N3S5">
                  <atomArray count="19 7 8 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">486.0763999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S2.8Li.3S/c23-12-4-3-10-15-11(12)7-9-2-1-8-5-6-20-17-14(8)13(9)16(15)18(21-17)22-19(10)24;;;;;;;;;;;/h1-6,22H;;;;;;;;;;;/rC19H7Li8N3S5/c31-18-8-2-4-10-15-12(8)14-13-9(3-1-7-5-6-28-16(11(7)13)29-17(14)30-18)19(15)20-35-23-33-22-34(26(33)35,27(33)35)21-32(10,24(19)35)25(34)35/h1-6,30H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,16,8,11,21,15,20,5,6,14,3,4,1,23,7,2,22,29,42;34;35;36;37;38;39;40;41;30;32;33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1;;;;;;;;;;;/rA:42nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3CHHHC3C3NC3C3C3HHHSS5HSSLi3Li3Li2Li2Li3Li3Li2Li2S1/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;s22;s20;;s12;;;s30s32s33;s30s32s33;s29s30;s30s33;s29s30s32;s16s29s32;s32s33;s16s32;s23;/rC:-2.0026,-2.6802,-.4733;-3.0991,-1.9795,-.3938;-.6891,-2.1561,-.3906;-2.9857,-.6381,-.2183;-.5541,-.7872,-.2083;-1.7204,-.0074,-.1207;-4.1194,.0644,-.1392;-1.6352,1.3869,.0653;-4.0249,1.3752,.0322;-2.8344,2.0866,.1411;.7459,-.2131,-.1277;.7886,1.2163,.0765;-.3289,1.9775,.1671;.4372,-2.9894,-.4869;1.7318,-2.3955,-.4007;1.9082,-.9816,-.2467;-.252,3.0452,.3289;-2.8536,3.1588,.2818;-4.9654,1.9127,.0901;2.8552,-3.2841,-.4683;.2444,-4.3804,-.6666;-2.1172,-4.0361,-.6484;-1.0993,-4.9248,-.7513;2.6439,-4.6484,-.6494;1.3703,-5.1875,-.7489;3.4971,-5.3122,-.6965;1.2516,-6.255,-.8821;-3.0579,-4.4073,-.7052;4.4911,-2.6981,-.255;7.2459,-1.7591,-2.6861;1.7599,1.692,.1837;4.7604,.7929,-1.8033;8.3113,1.0691,-2.498;6.3494,.29,-3.6785;6.8817,-.1225,-.939;6.5546,-3.5975,-1.2927;9.4319,-.9392,-3.0845;4.8708,-1.5232,-2.3521;3.9278,-.3855,.1376;6.4076,2.479,-1.9;2.4922,.3949,-1.9477;-1.4567,-6.5387,-.9593;/R:/0/N:13,25,12,24,10,9,8,21,11,20,6,14,5,3,15,4,1,23,16,41,36,37,40,39,38,34,35,7,2,22,42,29,33,30,32/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2,23.2,24.3,25.3,26.3,27.3,28.2,29.2,31.1,34.5</scalar>
               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">c n h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">19 3 7 5 8</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="251" startLine="251">
                     <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">3.36098986</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.80953726</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.72905205</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.17654663</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.82358349</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.68173227</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   630 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-11-26T20:35:41.317</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2944.083805390</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.00262577"
                        y3="-2.6802097"
                        z3="-0.47331994"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.09907465"
                        y3="-1.97948377"
                        z3="-0.39384096"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.68912092"
                        y3="-2.15613276"
                        z3="-0.39063296"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.98574566"
                        y3="-0.63813793"
                        z3="-0.21831898"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.55405794"
                        y3="-0.78723591"
                        z3="-0.20827998"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.7203658"
                        y3="-0.007436"
                        z3="-0.12074299"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.11937953"
                        y3="0.064371"
                        z3="-0.13924899"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.63515681"
                        y3="1.38688684"
                        z3="0.06533999"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.02494754"
                        y3="1.37522384"
                        z3="0.032243"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.83438568"
                        y3="2.08658176"
                        z3="0.14110598"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.74593192"
                        y3="-0.21308897"
                        z3="-0.12768999"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.78855491"
                        y3="1.21633886"
                        z3="0.07651599"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.32887696"
                        y3="1.97748578"
                        z3="0.16714498"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.43715895"
                        y3="-2.98936066"
                        z3="-0.48689294"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.7317818"
                        y3="-2.39551873"
                        z3="-0.40072296"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.90823478"
                        y3="-0.98161989"
                        z3="-0.24673597"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.25204097"
                        y3="3.04521865"
                        z3="0.32892696"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.85357167"
                        y3="3.15883264"
                        z3="0.28184797"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.96542644"
                        y3="1.91268678"
                        z3="0.09014499"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.85520668"
                        y3="-3.28407563"
                        z3="-0.46833795"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.24439197"
                        y3="-4.3803955"
                        z3="-0.66657992"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-2.11724276"
                        y3="-4.03607454"
                        z3="-0.64844992"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.09928088"
                        y3="-4.92477844"
                        z3="-0.75134491"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.6438787"
                        y3="-4.64843847"
                        z3="-0.64939693"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.37025084"
                        y3="-5.18753641"
                        z3="-0.74889492"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.4970906"
                        y3="-5.3122154"
                        z3="-0.69647192"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.25156486"
                        y3="-6.25496129"
                        z3="-0.8820599"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.05791165"
                        y3="-4.4073365"
                        z3="-0.70517992"/>
                  <atom elementType="S"
                        id="a29"
                        x3="4.49107849"
                        y3="-2.69808869"
                        z3="-0.25504297"/>
                  <atom elementType="S"
                        id="a30"
                        x3="7.24587118"
                        y3="-1.7591358"
                        z3="-2.6861067"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.7598858"
                        y3="1.69197481"
                        z3="0.18373698"/>
                  <atom elementType="S"
                        id="a32"
                        x3="4.76040846"
                        y3="0.79288691"
                        z3="-1.80333679"/>
                  <atom elementType="S"
                        id="a33"
                        x3="8.31133806"
                        y3="1.06910488"
                        z3="-2.49802672"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="6.34937528"
                        y3="0.28996597"
                        z3="-3.67853558"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="6.88169622"
                        y3="-0.12246199"
                        z3="-0.93904489"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="6.55463326"
                        y3="-3.59751859"
                        z3="-1.29270486"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="9.43189293"
                        y3="-0.93924689"
                        z3="-3.08446965"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="4.87081445"
                        y3="-1.52316683"
                        z3="-2.35212473"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="3.92777855"
                        y3="-0.38545296"
                        z3="0.13759798"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="6.40763427"
                        y3="2.47895072"
                        z3="-1.89999078"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="2.49215472"
                        y3="0.39494396"
                        z3="-1.94769878"/>
                  <atom elementType="S"
                        id="a42"
                        x3="-1.45666984"
                        y3="-6.53866726"
                        z3="-0.95934789"/>
               </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 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" 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="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a33" order="S"/>
                  <bond atomRefs2="a34 a32" order="S"/>
                  <bond atomRefs2="a34 a30" order="S"/>
                  <bond atomRefs2="a35 a32" order="S"/>
                  <bond atomRefs2="a35 a33" order="S"/>
                  <bond atomRefs2="a35 a30" order="S"/>
                  <bond atomRefs2="a36 a29" order="S"/>
                  <bond atomRefs2="a38 a30" order="S"/>
                  <bond atomRefs2="a38 a29" order="S"/>
                  <bond atomRefs2="a39 a16" order="S"/>
                  <bond atomRefs2="a39 a32" order="S"/>
                  <bond atomRefs2="a39 a29" order="S"/>
                  <bond atomRefs2="a40 a33" order="S"/>
                  <bond atomRefs2="a41 a16" order="S"/>
               </bondArray>
               <formula concise="C19H7Li8N3S5">
                  <atomArray count="19 7 8 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">486.0763999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S2.8Li.3S/c23-12-4-3-10-15-11(12)7-9-2-1-8-5-6-20-17-14(8)13(9)16(15)18(21-17)22-19(10)24;;;;;;;;;;;/h1-6,22H;;;;;;;;;;;/rC19H7Li8N3S5/c31-18-8-2-4-10-15-12(8)14-13-9(3-1-7-5-6-28-16(11(7)13)29-17(14)30-18)19(15)20-35-23-33-22-34(26(33)35,27(33)35)21-32(10,24(19)35)25(34)35/h1-6,30H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,16,8,11,21,15,20,5,6,14,3,4,1,23,7,2,22,29,42;34;35;36;37;38;39;40;41;30;32;33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1;;;;;;;;;;;/rA:42nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3CHHHC3C3NC3C3C3HHHSS5HSSLi3Li3Li2Li2Li3Li3Li2Li2S1/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;s22;s20;;s12;;;s30s32s33;s30s32s33;s29s30;s30s33;s29s30s32;s16s29s32;s32s33;s16s32;s23;/rC:-2.0026,-2.6802,-.4733;-3.0991,-1.9795,-.3938;-.6891,-2.1561,-.3906;-2.9857,-.6381,-.2183;-.5541,-.7872,-.2083;-1.7204,-.0074,-.1207;-4.1194,.0644,-.1392;-1.6352,1.3869,.0653;-4.0249,1.3752,.0322;-2.8344,2.0866,.1411;.7459,-.2131,-.1277;.7886,1.2163,.0765;-.3289,1.9775,.1671;.4372,-2.9894,-.4869;1.7318,-2.3955,-.4007;1.9082,-.9816,-.2467;-.252,3.0452,.3289;-2.8536,3.1588,.2818;-4.9654,1.9127,.0901;2.8552,-3.2841,-.4683;.2444,-4.3804,-.6666;-2.1172,-4.0361,-.6484;-1.0993,-4.9248,-.7513;2.6439,-4.6484,-.6494;1.3703,-5.1875,-.7489;3.4971,-5.3122,-.6965;1.2516,-6.255,-.8821;-3.0579,-4.4073,-.7052;4.4911,-2.6981,-.255;7.2459,-1.7591,-2.6861;1.7599,1.692,.1837;4.7604,.7929,-1.8033;8.3113,1.0691,-2.498;6.3494,.29,-3.6785;6.8817,-.1225,-.939;6.5546,-3.5975,-1.2927;9.4319,-.9392,-3.0845;4.8708,-1.5232,-2.3521;3.9278,-.3855,.1376;6.4076,2.479,-1.9;2.4922,.3949,-1.9477;-1.4567,-6.5387,-.9593;/R:/0/N:13,25,12,24,10,9,8,21,11,20,6,14,5,3,15,4,1,23,16,41,36,37,40,39,38,34,35,7,2,22,42,29,33,30,32/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2,23.2,24.3,25.3,26.3,27.3,28.2,29.2,31.1,34.5</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1243</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">123</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1243</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">123</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">1708</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">753</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">4850.47</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">1548.26</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3630.63</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-1.063387</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.061816</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-1.001571</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2944.0838053898347</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2944.0840669377</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.2436800496</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.2439415975</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 17-19,26-28,31 29,30,32,33,42 34-41</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.75742482</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">246.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-245.000000</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">781.430471 -762.142708 19.287762 -694.601538 697.762803 3.161264 -413.706138 408.536709 -5.169429</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">51.3869</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-86.303812</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">236.904448</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">15280.525169 -15245.185121 35.340048 7390.641608 -7558.910952 -168.269345 1515.059752 -1641.041891 -125.982138 -922.855665 870.391650 -52.464015 -3796.441854 3730.043900 -66.397954 1070.654015 -1069.323155 1.330859</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">1-123</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">1-122</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
