<?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">17-19,26-27,29-30</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">28,31</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">32-35</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="-1.31739085"
                        y3="-2.03508077"
                        z3="-0.53670794"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.41907273"
                        y3="-1.28957985"
                        z3="-0.35013896"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.021424"
                        y3="-1.52827983"
                        z3="-0.60777393"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.26253374"
                        y3="0.042714"
                        z3="-0.22226197"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.15513798"
                        y3="-0.12733099"
                        z3="-0.48079095"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.98231189"
                        y3="0.67129592"
                        z3="-0.28335697"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.38916962"
                        y3="0.73886792"
                        z3="-0.04495099"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.8972369"
                        y3="2.07316576"
                        z3="-0.15688998"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.29234963"
                        y3="2.08997776"
                        z3="0.08622999"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.12444776"
                        y3="2.78488268"
                        z3="0.042763"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.45482184"
                        y3="0.43532195"
                        z3="-0.56002994"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.50710983"
                        y3="1.85588879"
                        z3="-0.45965195"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.38545396"
                        y3="2.6362947"
                        z3="-0.25949397"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.07854888"
                        y3="-2.39401373"
                        z3="-0.81414991"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.41147573"
                        y3="-1.84679779"
                        z3="-0.8839479"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.55772271"
                        y3="-0.42819095"
                        z3="-0.73316392"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.50039694"
                        y3="3.71216458"
                        z3="-0.19318698"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.12467876"
                        y3="3.86242056"
                        z3="0.15222998"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.23276952"
                        y3="2.6095107"
                        z3="0.23166397"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.5328186"
                        y3="-2.71105669"
                        z3="-1.10174688"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.8543779"
                        y3="-3.78806457"
                        z3="-0.94829589"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.46931683"
                        y3="-3.37459862"
                        z3="-0.67049192"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.47979495"
                        y3="-4.28577051"
                        z3="-0.8725939"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.22771763"
                        y3="-4.08267454"
                        z3="-1.22359486"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.96753278"
                        y3="-4.64083547"
                        z3="-1.15552687"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.05362054"
                        y3="-4.77466046"
                        z3="-1.38840884"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.8037758"
                        y3="-5.70487135"
                        z3="-1.25895286"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.93002289"
                        y3="-5.92207133"
                        z3="-1.01630888"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.41147273"
                        y3="-3.74097158"
                        z3="-0.62000293"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.46307272"
                        y3="2.35174273"
                        z3="-0.57630593"/>
                  <atom elementType="S"
                        id="a31"
                        x3="4.21688052"
                        y3="0.25872797"
                        z3="-0.79697991"/>
                  <atom elementType="Li"
                        id="a32"
                        x3="4.68164247"
                        y3="-1.51316183"
                        z3="-2.38909073"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="4.91955844"
                        y3="-1.84731879"
                        z3="0.20512298"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="4.3902855"
                        y3="1.51235883"
                        z3="1.15884487"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="-4.4267895"
                        y3="-0.97002189"
                        z3="-0.22240597"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a35" 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 a35" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a31" order="S"/>
                  <bond atomRefs2="a33 a31" order="S"/>
               </bondArray>
               <formula concise="C19H7Li4N3S2">
                  <atomArray count="19 7 4 3 2" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.1173999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S2.4Li/c23-16-9-2-1-3-11-13(9)15-14-10(16)5-4-8-6-7-20-17(12(8)14)21-18(15)22-19(11)24;;;;/h1,3-7,22H;;;;/q-2;;;;+2/rC19H7Li4N3S2/c20-28-15-8-2-1-7-4-6-25-18-10(7)11(8)13-12-9(17(27)24-16(13)26(18)23-25)3-5-19(21-28,22-28)14(12)15/h1-6,24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,25,13,12,10,9,8,15,11,21,6,14,5,3,16,4,1,23,7,2,22,31,28;32;33;34;35/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1;;;;/rA:35nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHCC3NC3C3C3HHS1HHSLi2Li2LiLi2/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;s12;s16;s20s31;s20s31;s31;s2s7;/rC:-1.3174,-2.0351,-.5367;-2.4191,-1.2896,-.3501;-.0214,-1.5283,-.6078;-2.2625,.0427,-.2223;.1551,-.1273,-.4808;-.9823,.6713,-.2834;-3.3892,.7389,-.045;-.8972,2.0732,-.1569;-3.2923,2.09,.0862;-2.1244,2.7849,.0428;1.4548,.4353,-.56;1.5071,1.8559,-.4597;.3855,2.6363,-.2595;1.0785,-2.394,-.8141;2.4115,-1.8468,-.8839;2.5577,-.4282,-.7332;.5004,3.7122,-.1932;-2.1247,3.8624,.1522;-4.2328,2.6095,.2317;3.5328,-2.7111,-1.1017;.8544,-3.7881,-.9483;-1.4693,-3.3746,-.6705;-.4798,-4.2858,-.8726;3.2277,-4.0827,-1.2236;1.9675,-4.6408,-1.1555;4.0536,-4.7747,-1.3884;1.8038,-5.7049,-1.259;-.93,-5.9221,-1.0163;-2.4115,-3.741,-.62;2.4631,2.3517,-.5763;4.2169,.2587,-.797;4.6816,-1.5132,-2.3891;4.9196,-1.8473,.2051;4.3903,1.5124,1.1588;-4.4268,-.97,-.2224;/R:/0/N:13,12,25,10,24,9,8,11,21,6,5,14,3,15,16,1,23,4,20,34,32,33,35,22,7,2,28,31/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,27.1</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 2 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="244" startLine="244">
                     <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">0.83450325</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.25912483</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.12400074</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.78153630</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.23415591</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.12665468</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   702 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-10-17T11:39:14.155</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-1719.114299972</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.31739085"
                        y3="-2.03508077"
                        z3="-0.53670794"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.41907273"
                        y3="-1.28957985"
                        z3="-0.35013896"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.021424"
                        y3="-1.52827983"
                        z3="-0.60777393"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.26253375"
                        y3="0.04271399"
                        z3="-0.22226198"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.15513798"
                        y3="-0.12733099"
                        z3="-0.48079094"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.98231189"
                        y3="0.67129592"
                        z3="-0.28335697"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.38916962"
                        y3="0.73886792"
                        z3="-0.04495099"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.8972369"
                        y3="2.07316577"
                        z3="-0.15688998"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.29234963"
                        y3="2.08997776"
                        z3="0.08622999"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.12444776"
                        y3="2.78488268"
                        z3="0.04276299"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.45482183"
                        y3="0.43532195"
                        z3="-0.56002993"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.50710983"
                        y3="1.85588879"
                        z3="-0.45965195"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.38545396"
                        y3="2.6362947"
                        z3="-0.25949397"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.07854888"
                        y3="-2.39401373"
                        z3="-0.81414991"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.41147573"
                        y3="-1.84679779"
                        z3="-0.8839479"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.55772271"
                        y3="-0.42819095"
                        z3="-0.73316392"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.50039694"
                        y3="3.71216458"
                        z3="-0.19318698"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.12467876"
                        y3="3.86242056"
                        z3="0.15222998"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.23276952"
                        y3="2.60951071"
                        z3="0.23166397"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.5328186"
                        y3="-2.71105669"
                        z3="-1.10174687"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.8543779"
                        y3="-3.78806457"
                        z3="-0.94829589"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.46931683"
                        y3="-3.37459862"
                        z3="-0.67049192"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.47979494"
                        y3="-4.28577051"
                        z3="-0.8725939"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.22771764"
                        y3="-4.08267454"
                        z3="-1.22359486"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.96753278"
                        y3="-4.64083547"
                        z3="-1.15552687"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.05362054"
                        y3="-4.77466046"
                        z3="-1.38840884"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.80377579"
                        y3="-5.70487135"
                        z3="-1.25895286"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.93002289"
                        y3="-5.92207133"
                        z3="-1.01630889"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.41147273"
                        y3="-3.74097158"
                        z3="-0.62000293"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.46307272"
                        y3="2.35174273"
                        z3="-0.57630593"/>
                  <atom elementType="S"
                        id="a31"
                        x3="4.21688052"
                        y3="0.25872797"
                        z3="-0.79697991"/>
                  <atom elementType="Li"
                        id="a32"
                        x3="4.68164247"
                        y3="-1.51316183"
                        z3="-2.38909073"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="4.91955844"
                        y3="-1.84731879"
                        z3="0.20512298"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="4.3902855"
                        y3="1.51235883"
                        z3="1.15884487"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="-4.4267895"
                        y3="-0.97002189"
                        z3="-0.22240598"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a35" 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 a35" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a31" order="S"/>
                  <bond atomRefs2="a33 a31" order="S"/>
               </bondArray>
               <formula concise="C19H7Li4N3S2">
                  <atomArray count="19 7 4 3 2" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.1173999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S2.4Li/c23-16-9-2-1-3-11-13(9)15-14-10(16)5-4-8-6-7-20-17(12(8)14)21-18(15)22-19(11)24;;;;/h1,3-7,22H;;;;/q-2;;;;+2/rC19H7Li4N3S2/c20-28-15-8-2-1-7-4-6-25-18-10(7)11(8)13-12-9(17(27)24-16(13)26(18)23-25)3-5-19(21-28,22-28)14(12)15/h1-6,24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,25,13,12,10,9,8,15,11,21,6,14,5,3,16,4,1,23,7,2,22,31,28;32;33;34;35/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1;;;;/rA:35nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHCC3NC3C3C3HHS1HHSLi2Li2LiLi2/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;s12;s16;s20s31;s20s31;s31;s2s7;/rC:-1.3174,-2.0351,-.5367;-2.4191,-1.2896,-.3501;-.0214,-1.5283,-.6078;-2.2625,.0427,-.2223;.1551,-.1273,-.4808;-.9823,.6713,-.2834;-3.3892,.7389,-.045;-.8972,2.0732,-.1569;-3.2923,2.09,.0862;-2.1244,2.7849,.0428;1.4548,.4353,-.56;1.5071,1.8559,-.4597;.3855,2.6363,-.2595;1.0785,-2.394,-.8141;2.4115,-1.8468,-.8839;2.5577,-.4282,-.7332;.5004,3.7122,-.1932;-2.1247,3.8624,.1522;-4.2328,2.6095,.2317;3.5328,-2.7111,-1.1017;.8544,-3.7881,-.9483;-1.4693,-3.3746,-.6705;-.4798,-4.2858,-.8726;3.2277,-4.0827,-1.2236;1.9675,-4.6408,-1.1555;4.0536,-4.7747,-1.3884;1.8038,-5.7049,-1.259;-.93,-5.9221,-1.0163;-2.4115,-3.741,-.62;2.4631,2.3517,-.5763;4.2169,.2587,-.797;4.6816,-1.5132,-2.3891;4.9196,-1.8473,.2051;4.3903,1.5124,1.1588;-4.4268,-.97,-.2224;/R:/0/N:13,12,25,10,24,9,8,11,21,6,5,14,3,15,16,1,23,4,20,34,32,33,35,22,7,2,28,31/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,27.1</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">1037</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">93</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1037</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">93</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">1434</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">614</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">4701.67</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">1218.27</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2685.16</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.058776</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.056789</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.001986</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-1719.1142999715039</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-1719.1211744045</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1849226304</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1917970633</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 17-19,26,27,29,30 28,31 32-35</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">186.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-186.000000</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">145.365751 -139.561587 5.804165 -415.552998 423.266511 7.713512 -209.557771 212.747085 3.189314</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">25.8407</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-109.645098</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">185.696184</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">4152.398765 -4153.438308 -1.039543 5441.763045 -5654.512772 -212.749727 401.662613 -516.808638 -115.146024 -714.807900 722.632159 7.824259 -503.989235 515.528653 11.539418 1037.463989 -1045.948367 -8.484378</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">1-93</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">1-93</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
