<?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">34-36</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">uhf</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">cam-b3lyp</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m4</scalar>
               </parameter>
               <parameter dictRef="t:ri">
                  <scalar dataType="xsd:string">rij</scalar>
               </parameter>
               <parameter dictRef="t:basis">
                  <list id="turbomole.basis">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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="-1.29496885"
                        y3="-2.18641575"
                        z3="-0.69165392"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.40072573"
                        y3="-1.49149083"
                        z3="-0.46873295"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.002472"
                        y3="-1.64486681"
                        z3="-0.67820992"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.27181774"
                        y3="-0.16643898"
                        z3="-0.22274397"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.14285098"
                        y3="-0.26547197"
                        z3="-0.45727695"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.01963888"
                        y3="0.49091394"
                        z3="-0.22052597"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.41317061"
                        y3="0.48300795"
                        z3="0.00733"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.96745089"
                        y3="1.87666079"
                        z3="-0.000419"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.35334762"
                        y3="1.8046228"
                        z3="0.23790997"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.19171275"
                        y3="2.53669371"
                        z3="0.24151697"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.40104284"
                        y3="0.34876996"
                        z3="-0.53028194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.43304584"
                        y3="1.7579108"
                        z3="-0.32609496"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.31047396"
                        y3="2.49045972"
                        z3="-0.05312299"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.12924487"
                        y3="-2.46639372"
                        z3="-0.8577409"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.44209972"
                        y3="-1.87445379"
                        z3="-0.80298491"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.54924871"
                        y3="-0.44972995"
                        z3="-0.82420391"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.39245196"
                        y3="3.5558576"
                        z3="0.11798599"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.22225575"
                        y3="3.60188659"
                        z3="0.42422795"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.30214451"
                        y3="2.29307274"
                        z3="0.42369595"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.5347386"
                        y3="-2.80263568"
                        z3="-0.76601691"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.93434689"
                        y3="-3.85035356"
                        z3="-1.09756688"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.41277984"
                        y3="-3.5097816"
                        z3="-0.95349489"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.38818796"
                        y3="-4.3823425"
                        z3="-1.17864587"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.31576262"
                        y3="-4.16344753"
                        z3="-1.03374488"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.06537377"
                        y3="-4.68280347"
                        z3="-1.24200286"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.17030153"
                        y3="-4.82826245"
                        z3="-1.03546888"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.92900178"
                        y3="-5.73482335"
                        z3="-1.44954984"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.77748291"
                        y3="-5.98745932"
                        z3="-1.51997983"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.34817773"
                        y3="-3.89468456"
                        z3="-0.98738089"/>
                  <atom elementType="S"
                        id="a30"
                        x3="5.11444342"
                        y3="-2.46831272"
                        z3="-0.04961599"/>
                  <atom elementType="S"
                        id="a31"
                        x3="6.50965226"
                        y3="-2.25063874"
                        z3="-1.61583382"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.38923273"
                        y3="2.26221574"
                        z3="-0.37503396"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.96764155"
                        y3="0.40468795"
                        z3="-1.38295984"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="4.91549644"
                        y3="-1.11537687"
                        z3="-2.97393666"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="5.98532132"
                        y3="-0.24910497"
                        z3="-0.33289296"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="-4.4361335"
                        y3="-1.26189986"
                        z3="-0.22545897"/>
               </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="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" 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="a7 a36" 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 a32" 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="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 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a35 a31" order="S"/>
               </bondArray>
               <formula concise="C19H7Li3N3S4">
                  <atomArray count="19 7 3 3 4" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">419.3063999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S4.3Li/c23-16-8-2-1-7-5-6-20-17-11(7)12(8)15-13-9(19(24)22-18(15)21-17)3-4-10(26-25)14(13)16;;;/h1-6,22H;;;/q-2;;;+2/rC19H7Li3N3S4/c26-18-9-3-4-10-14-13(9)15-12-8(16(14)27-21-29-22(27)28(10)29)2-1-7-5-6-24-19(11(7)12)25(20-24)17(15)23-18/h1-6,23H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,33,28,31,30;34;35;36/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1,25.1;;;/rA:36nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HS3S3HS3Li2Li3Li2/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;s30;s12;s16;s31s33;s30s31s33;s2s7;/rC:-1.295,-2.1864,-.6917;-2.4007,-1.4915,-.4687;.0025,-1.6449,-.6782;-2.2718,-.1664,-.2227;.1429,-.2655,-.4573;-1.0196,.4909,-.2205;-3.4132,.483,.0073;-.9675,1.8767,-.0004;-3.3533,1.8046,.2379;-2.1917,2.5367,.2415;1.401,.3488,-.5303;1.433,1.7579,-.3261;.3105,2.4905,-.0531;1.1292,-2.4664,-.8577;2.4421,-1.8745,-.803;2.5492,-.4497,-.8242;.3925,3.5559,.118;-2.2223,3.6019,.4242;-4.3021,2.2931,.4237;3.5347,-2.8026,-.766;.9343,-3.8504,-1.0976;-1.4128,-3.5098,-.9535;-.3882,-4.3823,-1.1786;3.3158,-4.1634,-1.0337;2.0654,-4.6828,-1.242;4.1703,-4.8283,-1.0355;1.929,-5.7348,-1.4495;-.7775,-5.9875,-1.52;-2.3482,-3.8947,-.9874;5.1144,-2.4683,-.0496;6.5097,-2.2506,-1.6158;2.3892,2.2622,-.375;3.9676,.4047,-1.383;4.9155,-1.1154,-2.9739;5.9853,-.2491,-.3329;-4.4361,-1.2619,-.2255;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,36,34,35,22,7,2,28,33,30,31/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.3,26.1,27.3,28.3,29.3</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="5">c n h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">19 3 7 4 3</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="245" startLine="245">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.26938304</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.77607968</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.41776591</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.21920081</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.74981832</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.40191159</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   800 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-10-17T01:19:19.346</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2508.080772071</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.29496885"
                        y3="-2.18641575"
                        z3="-0.69165392"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.40072573"
                        y3="-1.49149083"
                        z3="-0.46873295"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.002472"
                        y3="-1.64486681"
                        z3="-0.67820992"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.27181774"
                        y3="-0.16643898"
                        z3="-0.22274398"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.14285098"
                        y3="-0.26547197"
                        z3="-0.45727695"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.01963889"
                        y3="0.49091395"
                        z3="-0.22052597"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.41317062"
                        y3="0.48300795"
                        z3="0.00733"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.96745089"
                        y3="1.87666079"
                        z3="-0.000419"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.35334762"
                        y3="1.8046228"
                        z3="0.23790997"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.19171275"
                        y3="2.53669371"
                        z3="0.24151697"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.40104284"
                        y3="0.34876996"
                        z3="-0.53028194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.43304584"
                        y3="1.7579108"
                        z3="-0.32609496"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.31047397"
                        y3="2.49045972"
                        z3="-0.05312299"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.12924487"
                        y3="-2.46639372"
                        z3="-0.8577409"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.44209972"
                        y3="-1.87445379"
                        z3="-0.80298491"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.54924871"
                        y3="-0.44972995"
                        z3="-0.8242039"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.39245196"
                        y3="3.55585759"
                        z3="0.11798599"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.22225575"
                        y3="3.60188659"
                        z3="0.42422795"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.30214451"
                        y3="2.29307274"
                        z3="0.42369595"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.5347386"
                        y3="-2.80263568"
                        z3="-0.76601691"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.93434689"
                        y3="-3.85035356"
                        z3="-1.09756687"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.41277984"
                        y3="-3.5097816"
                        z3="-0.95349489"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.38818795"
                        y3="-4.38234251"
                        z3="-1.17864586"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.31576262"
                        y3="-4.16344753"
                        z3="-1.03374488"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.06537377"
                        y3="-4.68280347"
                        z3="-1.24200286"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.17030152"
                        y3="-4.82826245"
                        z3="-1.03546888"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.92900178"
                        y3="-5.73482335"
                        z3="-1.44954984"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.77748291"
                        y3="-5.98745932"
                        z3="-1.51997983"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.34817774"
                        y3="-3.89468456"
                        z3="-0.98738089"/>
                  <atom elementType="S"
                        id="a30"
                        x3="5.11444342"
                        y3="-2.46831272"
                        z3="-0.049616"/>
                  <atom elementType="S"
                        id="a31"
                        x3="6.50965226"
                        y3="-2.25063875"
                        z3="-1.61583381"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.38923273"
                        y3="2.26221574"
                        z3="-0.37503396"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.96764155"
                        y3="0.40468795"
                        z3="-1.38295985"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="4.91549645"
                        y3="-1.11537688"
                        z3="-2.97393666"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="5.98532132"
                        y3="-0.24910497"
                        z3="-0.33289296"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="-4.4361335"
                        y3="-1.26189986"
                        z3="-0.22545897"/>
               </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="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" 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="a7 a36" 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 a32" 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="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 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a35 a31" order="S"/>
               </bondArray>
               <formula concise="C19H7Li3N3S4">
                  <atomArray count="19 7 3 3 4" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">419.3063999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S4.3Li/c23-16-8-2-1-7-5-6-20-17-11(7)12(8)15-13-9(19(24)22-18(15)21-17)3-4-10(26-25)14(13)16;;;/h1-6,22H;;;/q-2;;;+2/rC19H7Li3N3S4/c26-18-9-3-4-10-14-13(9)15-12-8(16(14)27-21-29-22(27)28(10)29)2-1-7-5-6-24-19(11(7)12)25(20-24)17(15)23-18/h1-6,23H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,33,28,31,30;34;35;36/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1,25.1;;;/rA:36nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HS3S3HS3Li2Li3Li2/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;s30;s12;s16;s31s33;s30s31s33;s2s7;/rC:-1.295,-2.1864,-.6917;-2.4007,-1.4915,-.4687;.0025,-1.6449,-.6782;-2.2718,-.1664,-.2227;.1429,-.2655,-.4573;-1.0196,.4909,-.2205;-3.4132,.483,.0073;-.9675,1.8767,-.0004;-3.3533,1.8046,.2379;-2.1917,2.5367,.2415;1.401,.3488,-.5303;1.433,1.7579,-.3261;.3105,2.4905,-.0531;1.1292,-2.4664,-.8577;2.4421,-1.8745,-.803;2.5492,-.4497,-.8242;.3925,3.5559,.118;-2.2223,3.6019,.4242;-4.3021,2.2931,.4237;3.5347,-2.8026,-.766;.9343,-3.8504,-1.0976;-1.4128,-3.5098,-.9535;-.3882,-4.3823,-1.1786;3.3158,-4.1634,-1.0337;2.0654,-4.6828,-1.242;4.1703,-4.8283,-1.0355;1.929,-5.7348,-1.4495;-.7775,-5.9875,-1.52;-2.3482,-3.8947,-.9874;5.1144,-2.4683,-.0496;6.5097,-2.2506,-1.6158;2.3892,2.2622,-.375;3.9676,.4047,-1.383;4.9155,-1.1154,-2.9739;5.9853,-.2491,-.3329;-4.4361,-1.2619,-.2255;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,36,34,35,22,7,2,28,33,30,31/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.3,26.1,27.3,28.3,29.3</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">1112</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">108</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1112</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">108</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">1450</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">617</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">5059.25</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">1294.35</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2942.00</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.055898</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.054003</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.001895</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2508.0807720714465</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2508.0852385625</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1076364321</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1121029232</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 34-36</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.80771271</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">215.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-215.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">1.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">477.128173 -480.750685 -3.622511 -591.210940 596.684968 5.474028 -301.410993 301.613737 0.202745</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">16.6923</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-143.697302</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">112.208520</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">7920.418034 -8013.490191 -93.072158 6080.215555 -6285.952635 -205.737080 737.708632 -869.991301 -132.282669 -2249.225449 2276.151505 26.926057 -1325.265395 1317.655428 -7.609967 1522.347004 -1534.302195 -11.955191</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">1-108</array>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">beta</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-107</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
