<?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">28,30-31,33-34</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">35-38</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="-1.25793786"
                        y3="-1.89720078"
                        z3="-0.78793491"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.39020173"
                        y3="-1.20520186"
                        z3="-0.69612092"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.022509"
                        y3="-1.37764584"
                        z3="-0.54957894"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.31197074"
                        y3="0.09229699"
                        z3="-0.33327996"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.11213099"
                        y3="-0.021253"
                        z3="-0.17908198"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.07541488"
                        y3="0.72573792"
                        z3="-0.05767199"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.47784161"
                        y3="0.73775992"
                        z3="-0.25524597"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.06497488"
                        y3="2.08168176"
                        z3="0.31620296"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.45711161"
                        y3="2.03551677"
                        z3="0.10739999"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.31857474"
                        y3="2.73834969"
                        z3="0.39920995"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.36555885"
                        y3="0.56933894"
                        z3="0.038613"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.35232085"
                        y3="1.93799378"
                        z3="0.43133895"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.19677598"
                        y3="2.6637687"
                        z3="0.57212394"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.17677587"
                        y3="-2.18871975"
                        z3="-0.66290292"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.49125372"
                        y3="-1.61534782"
                        z3="-0.43522995"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.55837471"
                        y3="-0.20150098"
                        z3="-0.15695198"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.25185297"
                        y3="3.70116158"
                        z3="0.8792059"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.38013673"
                        y3="3.78043757"
                        z3="0.68299692"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.4236135"
                        y3="2.52193971"
                        z3="0.16037898"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.60260959"
                        y3="-2.52830871"
                        z3="-0.52631194"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.98307289"
                        y3="-3.5491336"
                        z3="-1.01250389"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.35762785"
                        y3="-3.20284364"
                        z3="-1.14028787"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.32370196"
                        y3="-4.06961954"
                        z3="-1.27011286"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.34833162"
                        y3="-3.87600056"
                        z3="-0.8641049"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.10765976"
                        y3="-4.3871025"
                        z3="-1.10869987"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.20245052"
                        y3="-4.53692949"
                        z3="-0.93105489"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.97798578"
                        y3="-5.42751238"
                        z3="-1.37034584"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.67414392"
                        y3="-5.65770336"
                        z3="-1.7210808"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.28515974"
                        y3="-3.5670776"
                        z3="-1.31727085"/>
                  <atom elementType="S"
                        id="a30"
                        x3="5.3321324"
                        y3="-2.26124274"
                        z3="-0.26903197"/>
                  <atom elementType="S"
                        id="a31"
                        x3="7.30105917"
                        y3="1.21937586"
                        z3="-0.95818289"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.29694674"
                        y3="2.42409873"
                        z3="0.62909893"/>
                  <atom elementType="S"
                        id="a33"
                        x3="4.05052554"
                        y3="0.71409192"
                        z3="-0.08823599"/>
                  <atom elementType="S"
                        id="a34"
                        x3="6.54980626"
                        y3="1.25277386"
                        z3="-2.97957366"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="5.48768038"
                        y3="-0.43047395"
                        z3="-1.7888848"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="6.03187532"
                        y3="-0.21358698"
                        z3="0.69852392"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="5.19879041"
                        y3="2.37972973"
                        z3="-1.43161084"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="-4.4222805"
                        y3="-0.96868989"
                        z3="-0.83021691"/>
               </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 a38" 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 a38" 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 a20" order="S"/>
                  <bond atomRefs2="a15 a16" 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="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a33" order="S"/>
                  <bond atomRefs2="a35 a31" order="S"/>
                  <bond atomRefs2="a36 a31" order="S"/>
                  <bond atomRefs2="a37 a33" order="S"/>
                  <bond atomRefs2="a37 a31" order="S"/>
               </bondArray>
               <formula concise="C19H7Li4N3S5">
                  <atomArray count="19 7 4 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">458.3123999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.4Li.S2/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;;;;;1-2/h1-6,22H;;;;;/q-2;;;;+2;/rC19H7Li4N3S5/c27-18-9-3-4-10-14-13(9)15-12-8(16(14)30-21-29-23(30)22(30,28(10)23)31(21,23)29)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;35;36;37;38;31,34/E:;;;;;(1,2)/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;;;;;1.1,2.1/rA:38nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HS3SHSS3Li5Li4Li3Li2/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;s31;s30s31s33s34;s30s31s33s35;s31s33s34;s2s7;/rC:-1.2579,-1.8972,-.7879;-2.3902,-1.2052,-.6961;.0225,-1.3776,-.5496;-2.312,.0923,-.3333;.1121,-.0213,-.1791;-1.0754,.7257,-.0577;-3.4778,.7378,-.2552;-1.065,2.0817,.3162;-3.4571,2.0355,.1074;-2.3186,2.7383,.3992;1.3656,.5693,.0386;1.3523,1.938,.4313;.1968,2.6638,.5721;1.1768,-2.1887,-.6629;2.4913,-1.6153,-.4352;2.5584,-.2015,-.157;.2519,3.7012,.8792;-2.3801,3.7804,.683;-4.4236,2.5219,.1604;3.6026,-2.5283,-.5263;.9831,-3.5491,-1.0125;-1.3576,-3.2028,-1.1403;-.3237,-4.0696,-1.2701;3.3483,-3.876,-.8641;2.1077,-4.3871,-1.1087;4.2025,-4.5369,-.9311;1.978,-5.4275,-1.3703;-.6741,-5.6577,-1.7211;-2.2852,-3.5671,-1.3173;5.3321,-2.2612,-.269;7.3011,1.2194,-.9582;2.2969,2.4241,.6291;4.0505,.7141,-.0882;6.5498,1.2528,-2.9796;5.4877,-.4305,-1.7889;6.0319,-.2136,.6985;5.1988,2.3797,-1.4316;-4.4223,-.9687,-.8302;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,38,37,36,35,22,7,2,28,30,34,33,31/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.3,22.4,23.5,27.1,28.3,29.3</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 5 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="247" startLine="247">
                     <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">3.23752390</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.43546737</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.29845406</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.16525229</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.43280955</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.28161995</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   899 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-11-26T20:24:27.519</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2914.042939819</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.25793786"
                        y3="-1.89720079"
                        z3="-0.78793491"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.39020173"
                        y3="-1.20520186"
                        z3="-0.69612092"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.022509"
                        y3="-1.37764584"
                        z3="-0.54957894"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.31197074"
                        y3="0.09229699"
                        z3="-0.33327996"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.11213099"
                        y3="-0.021253"
                        z3="-0.17908198"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.07541488"
                        y3="0.72573792"
                        z3="-0.057672"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.47784161"
                        y3="0.73775991"
                        z3="-0.25524597"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.06497488"
                        y3="2.08168176"
                        z3="0.31620296"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.45711161"
                        y3="2.03551677"
                        z3="0.10739999"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.31857474"
                        y3="2.73834969"
                        z3="0.39920995"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.36555884"
                        y3="0.56933894"
                        z3="0.038613"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.35232085"
                        y3="1.93799378"
                        z3="0.43133895"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.19677598"
                        y3="2.6637687"
                        z3="0.57212394"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.17677586"
                        y3="-2.18871975"
                        z3="-0.66290292"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.49125372"
                        y3="-1.61534782"
                        z3="-0.43522995"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.55837471"
                        y3="-0.20150098"
                        z3="-0.15695198"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.25185297"
                        y3="3.70116158"
                        z3="0.8792059"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.38013673"
                        y3="3.78043757"
                        z3="0.68299692"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.4236135"
                        y3="2.52193971"
                        z3="0.16037898"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.60260959"
                        y3="-2.52830871"
                        z3="-0.52631194"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.98307289"
                        y3="-3.5491336"
                        z3="-1.01250389"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.35762785"
                        y3="-3.20284364"
                        z3="-1.14028787"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.32370196"
                        y3="-4.06961954"
                        z3="-1.27011286"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.34833162"
                        y3="-3.87600056"
                        z3="-0.8641049"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.10765976"
                        y3="-4.3871025"
                        z3="-1.10869987"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.20245053"
                        y3="-4.53692948"
                        z3="-0.9310549"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.97798577"
                        y3="-5.42751238"
                        z3="-1.37034584"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.67414392"
                        y3="-5.65770336"
                        z3="-1.72108081"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.28515974"
                        y3="-3.5670776"
                        z3="-1.31727085"/>
                  <atom elementType="S"
                        id="a30"
                        x3="5.33213239"
                        y3="-2.26124274"
                        z3="-0.26903197"/>
                  <atom elementType="S"
                        id="a31"
                        x3="7.30105917"
                        y3="1.21937586"
                        z3="-0.95818289"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.29694674"
                        y3="2.42409873"
                        z3="0.62909893"/>
                  <atom elementType="S"
                        id="a33"
                        x3="4.05052554"
                        y3="0.71409192"
                        z3="-0.08823599"/>
                  <atom elementType="S"
                        id="a34"
                        x3="6.54980626"
                        y3="1.25277386"
                        z3="-2.97957366"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="5.48768038"
                        y3="-0.43047395"
                        z3="-1.7888848"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="6.03187532"
                        y3="-0.21358698"
                        z3="0.69852392"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="5.19879041"
                        y3="2.37972973"
                        z3="-1.43161084"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="-4.4222805"
                        y3="-0.96868989"
                        z3="-0.83021691"/>
               </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 a38" 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 a38" 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 a20" order="S"/>
                  <bond atomRefs2="a15 a16" 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="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a33" order="S"/>
                  <bond atomRefs2="a35 a31" order="S"/>
                  <bond atomRefs2="a36 a31" order="S"/>
                  <bond atomRefs2="a37 a33" order="S"/>
                  <bond atomRefs2="a37 a31" order="S"/>
               </bondArray>
               <formula concise="C19H7Li4N3S5">
                  <atomArray count="19 7 4 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">458.3123999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.4Li.S2/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;;;;;1-2/h1-6,22H;;;;;/q-2;;;;+2;/rC19H7Li4N3S5/c27-18-9-3-4-10-14-13(9)15-12-8(16(14)30-21-29-23(30)22(30,28(10)23)31(21,23)29)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;35;36;37;38;31,34/E:;;;;;(1,2)/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;;;;;1.1,2.1/rA:38nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HS3SHSS3Li5Li4Li3Li2/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;s31;s30s31s33s34;s30s31s33s35;s31s33s34;s2s7;/rC:-1.2579,-1.8972,-.7879;-2.3902,-1.2052,-.6961;.0225,-1.3776,-.5496;-2.312,.0923,-.3333;.1121,-.0213,-.1791;-1.0754,.7257,-.0577;-3.4778,.7378,-.2552;-1.065,2.0817,.3162;-3.4571,2.0355,.1074;-2.3186,2.7383,.3992;1.3656,.5693,.0386;1.3523,1.938,.4313;.1968,2.6638,.5721;1.1768,-2.1887,-.6629;2.4913,-1.6153,-.4352;2.5584,-.2015,-.157;.2519,3.7012,.8792;-2.3801,3.7804,.683;-4.4236,2.5219,.1604;3.6026,-2.5283,-.5263;.9831,-3.5491,-1.0125;-1.3576,-3.2028,-1.1403;-.3237,-4.0696,-1.2701;3.3483,-3.876,-.8641;2.1077,-4.3871,-1.1087;4.2025,-4.5369,-.9311;1.978,-5.4275,-1.3703;-.6741,-5.6577,-1.7211;-2.2852,-3.5671,-1.3173;5.3321,-2.2612,-.269;7.3011,1.2194,-.9582;2.2969,2.4241,.6291;4.0505,.7141,-.0882;6.5498,1.2528,-2.9796;5.4877,-.4305,-1.7889;6.0319,-.2136,.6985;5.1988,2.3797,-1.4316;-4.4223,-.9687,-.8302;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,38,37,36,35,22,7,2,28,30,34,33,31/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.3,22.4,23.5,27.1,28.3,29.3</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">1175</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">118</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1175</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">118</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">1541</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">665</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">5170.99</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">1419.72</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3237.07</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.929276</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.067232</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.996508</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2914.0429398188189</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2914.0550109170</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1683960936</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1804671918</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 35-38</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.81663025</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">234.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-235.000000</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">740.669036 -755.245254 -14.576218 -335.277434 340.624144 5.346710 -299.899068 303.777451 3.878384</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">40.6755</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-218.991375</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">122.700768</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">11580.737589 -11844.488612 -263.751023 5438.625201 -5656.250883 -217.625682 1029.119231 -1204.716650 -175.597420 -289.890146 297.174587 7.284441 -1758.453699 1812.544518 54.090819 1059.064878 -1068.834720 -9.769843</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">1-118</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">1-117</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
