<?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="-1.26430886"
                        y3="-1.89873078"
                        z3="-0.80047491"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.37812573"
                        y3="-1.20507186"
                        z3="-0.71491892"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.026369"
                        y3="-1.38171484"
                        z3="-0.54110694"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.28741974"
                        y3="0.09218499"
                        z3="-0.34206596"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.12517599"
                        y3="-0.042667"
                        z3="-0.16588698"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.05876988"
                        y3="0.71231292"
                        z3="-0.05178399"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.44954061"
                        y3="0.74553392"
                        z3="-0.27650797"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.04156188"
                        y3="2.06631377"
                        z3="0.32240096"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.42482161"
                        y3="2.02754877"
                        z3="0.08462699"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.27213974"
                        y3="2.72697269"
                        z3="0.39170596"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.37989784"
                        y3="0.55023894"
                        z3="0.05447399"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.37338684"
                        y3="1.92645078"
                        z3="0.45565995"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.23225497"
                        y3="2.6497757"
                        z3="0.59537493"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.17629087"
                        y3="-2.19082275"
                        z3="-0.64581793"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.48313172"
                        y3="-1.62738082"
                        z3="-0.41575195"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.56360371"
                        y3="-0.20420998"
                        z3="-0.15549498"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.28196297"
                        y3="3.68324358"
                        z3="0.9129759"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.33165174"
                        y3="3.76906057"
                        z3="0.67586392"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.3850025"
                        y3="2.52609671"
                        z3="0.12992299"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.60531059"
                        y3="-2.53554271"
                        z3="-0.48479195"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.98327389"
                        y3="-3.5495576"
                        z3="-0.99302589"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.36328085"
                        y3="-3.20350064"
                        z3="-1.16724887"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.33052396"
                        y3="-4.07512054"
                        z3="-1.27836386"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.34771562"
                        y3="-3.88067356"
                        z3="-0.80900091"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.09854876"
                        y3="-4.3763505"
                        z3="-1.06588388"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.19335552"
                        y3="-4.55250248"
                        z3="-0.8609979"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.97511978"
                        y3="-5.41972339"
                        z3="-1.32438885"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.65968793"
                        y3="-5.64446936"
                        z3="-1.7358668"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.29037974"
                        y3="-3.5621546"
                        z3="-1.36104985"/>
                  <atom elementType="S"
                        id="a30"
                        x3="5.3023594"
                        y3="-2.26692974"
                        z3="-0.19898098"/>
                  <atom elementType="S"
                        id="a31"
                        x3="7.31063317"
                        y3="1.18125587"
                        z3="-1.00457989"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.31948674"
                        y3="2.40448073"
                        z3="0.66572992"/>
                  <atom elementType="S"
                        id="a33"
                        x3="4.03856654"
                        y3="0.68664192"
                        z3="-0.16172798"/>
                  <atom elementType="S"
                        id="a34"
                        x3="6.43913827"
                        y3="1.32425885"
                        z3="-2.97007566"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="5.49311038"
                        y3="-0.47511495"
                        z3="-1.85867979"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="6.05825231"
                        y3="-0.16908398"
                        z3="0.68347792"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="5.3092464"
                        y3="2.52808371"
                        z3="-1.32072685"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="-4.4427655"
                        y3="-0.94780089"
                        z3="-0.8907349"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 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 a16" order="S"/>
                  <bond atomRefs2="a11 a12" 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 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a30 a36" 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 a30" order="S"/>
                  <bond atomRefs2="a35 a33" order="S"/>
                  <bond atomRefs2="a36 a31" order="S"/>
                  <bond atomRefs2="a37 a33" order="S"/>
                  <bond atomRefs2="a37 a31" order="S"/>
                  <bond atomRefs2="a38 a2" 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)31-21-28(10)22(31)30-23(31)29(21)30)2-1-7-5-6-25-19(11(7)12)26(20-25)17(15)24-18/h1-6,24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,30,33,28;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:38nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HS3S3HSS3Li3Li3Li3Li2/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;s30s33s34;s30s31s33;s31s33s34;s2s7;/rC:-1.2643,-1.8987,-.8005;-2.3781,-1.2051,-.7149;.0264,-1.3817,-.5411;-2.2874,.0922,-.3421;.1252,-.0427,-.1659;-1.0588,.7123,-.0518;-3.4495,.7455,-.2765;-1.0416,2.0663,.3224;-3.4248,2.0275,.0846;-2.2721,2.727,.3917;1.3799,.5502,.0545;1.3734,1.9265,.4557;.2323,2.6498,.5954;1.1763,-2.1908,-.6458;2.4831,-1.6274,-.4158;2.5636,-.2042,-.1555;.282,3.6832,.913;-2.3317,3.7691,.6759;-4.385,2.5261,.1299;3.6053,-2.5355,-.4848;.9833,-3.5496,-.993;-1.3633,-3.2035,-1.1672;-.3305,-4.0751,-1.2784;3.3477,-3.8807,-.809;2.0985,-4.3764,-1.0659;4.1934,-4.5525,-.861;1.9751,-5.4197,-1.3244;-.6597,-5.6445,-1.7359;-2.2904,-3.5622,-1.361;5.3024,-2.2669,-.199;7.3106,1.1813,-1.0046;2.3195,2.4045,.6657;4.0386,.6866,-.1617;6.4391,1.3243,-2.9701;5.4931,-.4751,-1.8587;6.0583,-.1691,.6835;5.3092,2.5281,-1.3207;-4.4428,-.9478,-.8907;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,38,35,36,37,22,7,2,28,30,34,31,33/E:(21,22)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.3,22.3,23.3,27.1,28.3,29.3,30.3</scalar>
               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">c n h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">19 3 7 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">3.23684946</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.43574722</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.29855878</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.16463376</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.43391694</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.28116707</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   908 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-11-27T11:43:58.879</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2913.920985094</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.26430886"
                        y3="-1.89873079"
                        z3="-0.80047491"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.37812573"
                        y3="-1.20507186"
                        z3="-0.71491892"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.026369"
                        y3="-1.38171484"
                        z3="-0.54110694"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.28741974"
                        y3="0.09218499"
                        z3="-0.34206596"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.12517598"
                        y3="-0.042667"
                        z3="-0.16588698"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.05876988"
                        y3="0.71231292"
                        z3="-0.051784"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.44954061"
                        y3="0.74553392"
                        z3="-0.27650797"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.04156188"
                        y3="2.06631377"
                        z3="0.32240097"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.42482161"
                        y3="2.02754877"
                        z3="0.08462699"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.27213974"
                        y3="2.72697269"
                        z3="0.39170595"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.37989784"
                        y3="0.55023894"
                        z3="0.05447399"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.37338684"
                        y3="1.92645078"
                        z3="0.45565995"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.23225498"
                        y3="2.6497757"
                        z3="0.59537493"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.17629087"
                        y3="-2.19082275"
                        z3="-0.64581792"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.48313172"
                        y3="-1.62738082"
                        z3="-0.41575195"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.56360371"
                        y3="-0.20420998"
                        z3="-0.15549498"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.28196297"
                        y3="3.68324358"
                        z3="0.9129759"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.33165173"
                        y3="3.76906057"
                        z3="0.67586392"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.3850025"
                        y3="2.52609672"
                        z3="0.12992299"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.60531059"
                        y3="-2.53554271"
                        z3="-0.48479195"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.98327389"
                        y3="-3.5495576"
                        z3="-0.99302589"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.36328085"
                        y3="-3.20350064"
                        z3="-1.16724887"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.33052396"
                        y3="-4.07512054"
                        z3="-1.27836386"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.34771562"
                        y3="-3.88067356"
                        z3="-0.80900091"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.09854876"
                        y3="-4.3763505"
                        z3="-1.06588388"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.19335552"
                        y3="-4.55250248"
                        z3="-0.8609979"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.97511978"
                        y3="-5.41972338"
                        z3="-1.32438885"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.65968792"
                        y3="-5.64446936"
                        z3="-1.7358668"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.29037974"
                        y3="-3.56215459"
                        z3="-1.36104985"/>
                  <atom elementType="S"
                        id="a30"
                        x3="5.3023594"
                        y3="-2.26692975"
                        z3="-0.19898098"/>
                  <atom elementType="S"
                        id="a31"
                        x3="7.31063317"
                        y3="1.18125587"
                        z3="-1.00457989"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.31948674"
                        y3="2.40448073"
                        z3="0.66572992"/>
                  <atom elementType="S"
                        id="a33"
                        x3="4.03856654"
                        y3="0.68664192"
                        z3="-0.16172798"/>
                  <atom elementType="S"
                        id="a34"
                        x3="6.43913827"
                        y3="1.32425885"
                        z3="-2.97007566"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="5.49311038"
                        y3="-0.47511494"
                        z3="-1.85867979"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="6.05825231"
                        y3="-0.16908398"
                        z3="0.68347792"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="5.3092464"
                        y3="2.52808371"
                        z3="-1.32072685"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="-4.4427655"
                        y3="-0.94780089"
                        z3="-0.8907349"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 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 a16" order="S"/>
                  <bond atomRefs2="a11 a12" 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 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a30 a36" 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 a30" order="S"/>
                  <bond atomRefs2="a35 a33" order="S"/>
                  <bond atomRefs2="a36 a31" order="S"/>
                  <bond atomRefs2="a37 a33" order="S"/>
                  <bond atomRefs2="a37 a31" order="S"/>
                  <bond atomRefs2="a38 a2" 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)31-21-28(10)22(31)30-23(31)29(21)30)2-1-7-5-6-25-19(11(7)12)26(20-25)17(15)24-18/h1-6,24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,30,33,28;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:38nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HS3S3HSS3Li3Li3Li3Li2/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;s30s33s34;s30s31s33;s31s33s34;s2s7;/rC:-1.2643,-1.8987,-.8005;-2.3781,-1.2051,-.7149;.0264,-1.3817,-.5411;-2.2874,.0922,-.3421;.1252,-.0427,-.1659;-1.0588,.7123,-.0518;-3.4495,.7455,-.2765;-1.0416,2.0663,.3224;-3.4248,2.0275,.0846;-2.2721,2.727,.3917;1.3799,.5502,.0545;1.3734,1.9265,.4557;.2323,2.6498,.5954;1.1763,-2.1908,-.6458;2.4831,-1.6274,-.4158;2.5636,-.2042,-.1555;.282,3.6832,.913;-2.3317,3.7691,.6759;-4.385,2.5261,.1299;3.6053,-2.5355,-.4848;.9833,-3.5496,-.993;-1.3633,-3.2035,-1.1672;-.3305,-4.0751,-1.2784;3.3477,-3.8807,-.809;2.0985,-4.3764,-1.0659;4.1934,-4.5525,-.861;1.9751,-5.4197,-1.3244;-.6597,-5.6445,-1.7359;-2.2904,-3.5622,-1.361;5.3024,-2.2669,-.199;7.3106,1.1813,-1.0046;2.3195,2.4045,.6657;4.0386,.6866,-.1617;6.4391,1.3243,-2.9701;5.4931,-.4751,-1.8587;6.0583,-.1691,.6835;5.3092,2.5281,-1.3207;-4.4428,-.9478,-.8907;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,38,35,36,37,22,7,2,28,30,34,31,33/E:(21,22)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.3,22.3,23.3,27.1,28.3,29.3,30.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1175</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">117</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1175</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">117</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">1558</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">659</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">5155.22</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">1417.96</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3232.92</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.061484</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.059308</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.002176</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2913.9209850937568</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2913.9265364671</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1281407487</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1336921221</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">0.00000000</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">-234.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">740.524300 -752.367404 -11.843104 -335.536563 338.722277 3.185714 -299.793094 302.650419 2.857325</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">32.0071</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-184.952837</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">97.758978</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">11481.072854 -11690.916487 -209.843633 5436.899429 -5614.358626 -177.459198 1030.973494 -1198.529176 -167.555682 -274.641778 276.762424 2.120646 -1726.312961 1778.196686 51.883726 1030.569088 -1030.504788 0.064301</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">1-117</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>
