<?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">1,3-6,9-17</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">2,8</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">7,18-21,24</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">22-23</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">25-27</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">pbeh-3c</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-mSVP def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="5">4s2p1d 4s2p1d 2s 4s3p1d 3s2p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.17739862"
                        y3="-2.83366255"
                        z3="-0.00685592"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.48397338"
                        y3="-2.46451166"
                        z3="-0.0126318"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.88738832"
                        y3="-1.93087401"
                        z3="0.00025325"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.76253988"
                        y3="-1.16878855"
                        z3="-0.00465256"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.58326372"
                        y3="-0.53672144"
                        z3="0.00057011"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.77412336"
                        y3="-0.15572189"
                        z3="0.00044711"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.02009034"
                        y3="-3.899562"
                        z3="-0.00984768"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.06481173"
                        y3="-0.77106958"
                        z3="-0.00356003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1557595"
                        y3="1.20176737"
                        z3="0.00084774"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.50372808"
                        y3="0.54240733"
                        z3="-0.00074946"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.54060152"
                        y3="1.52423123"
                        z3="0.00122119"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.58614183"
                        y3="0.46050241"
                        z3="0.00037199"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.23850554"
                        y3="1.85439539"
                        z3="-0.00224703"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.11381852"
                        y3="2.1589499"
                        z3="-0.00153254"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.24934078"
                        y3="-2.30890777"
                        z3="0.00445989"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.24259921"
                        y3="-1.34118272"
                        z3="0.00502131"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.95967779"
                        y3="0.02582768"
                        z3="0.00122655"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.51591468"
                        y3="-3.35884307"
                        z3="0.0058897"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.27837738"
                        y3="-1.65825269"
                        z3="0.0072791"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.42438635"
                        y3="3.20313587"
                        z3="-0.00357712"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.85226049"
                        y3="2.55945939"
                        z3="0.00238605"/>
                  <atom elementType="S"
                        id="a22"
                        x3="4.27401038"
                        y3="1.21053375"
                        z3="-0.00420682"/>
                  <atom elementType="S"
                        id="a23"
                        x3="-5.19788487"
                        y3="0.77972194"
                        z3="-0.0010337"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.78871246"
                        y3="-1.47470438"
                        z3="-0.00198251"/>
                  <atom elementType="Li"
                        id="a25"
                        x3="2.7830439"
                        y3="2.61961431"
                        z3="1.2752089"/>
                  <atom elementType="Li"
                        id="a26"
                        x3="2.77511151"
                        y3="2.5801963"
                        z3="-1.31136409"/>
                  <atom elementType="Li"
                        id="a27"
                        x3="-2.7144544"
                        y3="-4.0078856"
                        z3="-0.09885752"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a22" order="S"/>
                  <bond atomRefs2="a25 a13" order="S"/>
                  <bond atomRefs2="a26 a22" order="S"/>
                  <bond atomRefs2="a26 a13" order="S"/>
               </bondArray>
               <formula concise="C14H6Li3N2S2">
                  <atomArray count="14 6 3 2 2" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">281.1161999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H6N2S2.3Li/c17-10-4-2-8-6-15-14-13-7(5-11(18)16-14)1-3-9(10)12(8)13;;;/h1-2,4-6,16H;;;/q-1;;;+1/rC14H6Li3N2S2/c15-19-5-6-1-2-8-12-10(6)11-7(3-9(20)18-13(11)19)4-14(12)16-17(14)21(8)16/h1-5,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,16,11,1,9,3,12,17,10,5,6,4,2,8,22,23;25;26;27/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1,17.1,18.1;;;/rA:27nC3NC3C3C3C3HNC3C3C3C3CC3C3C3C3HHHHS3S1HLi3Li3Li/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s17;s10;s8;s13s22;s13s22s25;s2;/rC:-.1774,-2.8337,-.0069;-1.484,-2.4645,-.0126;.8874,-1.9309,.0003;-1.7625,-1.1688,-.0047;.5833,-.5367,.0006;-.7741,-.1557,.0004;.0201,-3.8996,-.0098;-3.0648,-.7711,-.0036;-1.1558,1.2018,.0008;-3.5037,.5424,-.0007;-2.5406,1.5242,.0012;1.5861,.4605,.0004;1.2385,1.8544,-.0022;-.1138,2.1589,-.0015;2.2493,-2.3089,.0045;3.2426,-1.3412,.005;2.9597,.0258,.0012;2.5159,-3.3588,.0059;4.2784,-1.6583,.0073;-.4244,3.2031,-.0036;-2.8523,2.5595,.0024;4.274,1.2105,-.0042;-5.1979,.7797,-.001;-3.7887,-1.4747,-.002;2.783,2.6196,1.2752;2.7751,2.5802,-1.3114;-2.7145,-4.0079,-.0989;/R:/0/N:15,16,11,14,1,3,9,17,10,5,6,12,4,13,27,25,26,8,2,23,22/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.1,21.3</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">14 2 6 2 3</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">25 25 4 36 16</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">15 15 2 18 9</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-mSVP def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[4s2p1d|8s4p1d] [4s2p1d|8s4p1d] [2s|4s] [4s3p1d|10s7p1d] [3s2p|7s3p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="229" startLine="229">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="1004" startLine="1004">
                     <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">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.17739861"
                                 y3="-2.83366254"
                                 z3="-0.00685592"/>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.48397338"
                                 y3="-2.46451166"
                                 z3="-0.0126318"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.88738832"
                                 y3="-1.93087401"
                                 z3="0.00025325"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.76253988"
                                 y3="-1.16878856"
                                 z3="-0.00465256"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.58326372"
                                 y3="-0.53672144"
                                 z3="0.00057011"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.77412337"
                                 y3="-0.15572189"
                                 z3="0.00044711"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.02009034"
                                 y3="-3.899562"
                                 z3="-0.00984768"/>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.06481173"
                                 y3="-0.77106958"
                                 z3="-0.00356003"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1557595"
                                 y3="1.20176736"
                                 z3="0.00084774"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.50372808"
                                 y3="0.54240734"
                                 z3="-0.00074946"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.54060152"
                                 y3="1.52423123"
                                 z3="0.00122119"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.58614183"
                                 y3="0.46050241"
                                 z3="0.00037199"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.23850554"
                                 y3="1.85439539"
                                 z3="-0.00224703"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.11381852"
                                 y3="2.1589499"
                                 z3="-0.00153254"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.24934078"
                                 y3="-2.30890777"
                                 z3="0.00445989"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.24259921"
                                 y3="-1.34118272"
                                 z3="0.00502131"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.95967779"
                                 y3="0.02582768"
                                 z3="0.00122655"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.51591468"
                                 y3="-3.35884307"
                                 z3="0.0058897"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.27837738"
                                 y3="-1.65825269"
                                 z3="0.0072791"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.42438635"
                                 y3="3.20313587"
                                 z3="-0.00357712"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.85226049"
                                 y3="2.55945939"
                                 z3="0.00238605"/>
                           <atom elementType="S"
                                 id="a22"
                                 x3="4.27401038"
                                 y3="1.21053375"
                                 z3="-0.00420682"/>
                           <atom elementType="S"
                                 id="a23"
                                 x3="-5.19788487"
                                 y3="0.77972194"
                                 z3="-0.00103369"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.78871247"
                                 y3="-1.47470438"
                                 z3="-0.00198251"/>
                           <atom elementType="Li"
                                 id="a25"
                                 x3="2.78304391"
                                 y3="2.61961431"
                                 z3="1.2752089"/>
                           <atom elementType="Li"
                                 id="a26"
                                 x3="2.77511151"
                                 y3="2.5801963"
                                 z3="-1.31136409"/>
                           <atom elementType="Li"
                                 id="a27"
                                 x3="-2.7144544"
                                 y3="-4.0078856"
                                 z3="-0.09885752"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a22" order="S"/>
                           <bond atomRefs2="a25 a13" order="S"/>
                           <bond atomRefs2="a26 a22" order="S"/>
                           <bond atomRefs2="a26 a13" order="S"/>
                        </bondArray>
                        <formula concise="C14H6Li3N2S2">
                           <atomArray count="14 6 3 2 2" elementType="C H Li N S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">281.1161999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H6N2S2.3Li/c17-10-4-2-8-6-15-14-13-7(5-11(18)16-14)1-3-9(10)12(8)13;;;/h1-2,4-6,16H;;;/q-1;;;+1/rC14H6Li3N2S2/c15-19-5-6-1-2-8-12-10(6)11-7(3-9(20)18-13(11)19)4-14(12)16-17(14)21(8)16/h1-5,18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,16,11,1,9,3,12,17,10,5,6,4,2,8,22,23;25;26;27/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1,17.1,18.1;;;/rA:27nC3NC3C3C3C3HNC3C3C3C3CC3C3C3C3HHHHS3S1HLi3Li3Li/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s17;s10;s8;s13s22;s13s22s25;s2;/rC:-.1774,-2.8337,-.0069;-1.484,-2.4645,-.0126;.8874,-1.9309,.0003;-1.7625,-1.1688,-.0047;.5833,-.5367,.0006;-.7741,-.1557,.0004;.0201,-3.8996,-.0098;-3.0648,-.7711,-.0036;-1.1558,1.2018,.0008;-3.5037,.5424,-.0007;-2.5406,1.5242,.0012;1.5861,.4605,.0004;1.2385,1.8544,-.0022;-.1138,2.1589,-.0015;2.2493,-2.3089,.0045;3.2426,-1.3412,.005;2.9597,.0258,.0012;2.5159,-3.3588,.0059;4.2784,-1.6583,.0073;-.4244,3.2031,-.0036;-2.8523,2.5595,.0024;4.274,1.2105,-.0042;-5.1979,.7797,-.001;-3.7887,-1.4747,-.002;2.783,2.6196,1.2752;2.7751,2.5802,-1.3114;-2.7145,-4.0079,-.0989;/R:/0/N:15,16,11,14,1,3,9,17,10,5,6,12,4,13,27,25,26,8,2,23,22/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.1,21.3</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.27112075</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.05278005</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00889031</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.28710393</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.08998534</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00797324</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   458 MByte</scalar>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.27112075</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.05278005</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00889031</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.28710393</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.08998534</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00797324</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="t:press.start" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:press.end" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.start" units="si:k">298.1</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.end" units="si:k">298.1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2026-02-03T09:05:16.202</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-1463.398427933</scalar>
               </property>
               <property dictRef="t:zeropoint">
                  <scalar dataType="xsd:double" units="nonsi:hartree">0.17051988646</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2025-08-12T16:08:52.945</scalar>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.17739861"
                        y3="-2.83366254"
                        z3="-0.00685592"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.48397338"
                        y3="-2.46451166"
                        z3="-0.0126318"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.88738832"
                        y3="-1.93087401"
                        z3="0.00025325"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.76253988"
                        y3="-1.16878856"
                        z3="-0.00465256"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.58326372"
                        y3="-0.53672144"
                        z3="0.00057011"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.77412337"
                        y3="-0.15572189"
                        z3="0.00044711"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.02009034"
                        y3="-3.899562"
                        z3="-0.00984768"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.06481173"
                        y3="-0.77106958"
                        z3="-0.00356003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1557595"
                        y3="1.20176736"
                        z3="0.00084774"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.50372808"
                        y3="0.54240734"
                        z3="-0.00074946"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.54060152"
                        y3="1.52423123"
                        z3="0.00122119"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.58614183"
                        y3="0.46050241"
                        z3="0.00037199"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.23850554"
                        y3="1.85439539"
                        z3="-0.00224703"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.11381852"
                        y3="2.1589499"
                        z3="-0.00153254"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.24934078"
                        y3="-2.30890777"
                        z3="0.00445989"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.24259921"
                        y3="-1.34118272"
                        z3="0.00502131"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.95967779"
                        y3="0.02582768"
                        z3="0.00122655"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.51591468"
                        y3="-3.35884307"
                        z3="0.0058897"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.27837738"
                        y3="-1.65825269"
                        z3="0.0072791"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.42438635"
                        y3="3.20313587"
                        z3="-0.00357712"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.85226049"
                        y3="2.55945939"
                        z3="0.00238605"/>
                  <atom elementType="S"
                        id="a22"
                        x3="4.27401038"
                        y3="1.21053375"
                        z3="-0.00420682"/>
                  <atom elementType="S"
                        id="a23"
                        x3="-5.19788487"
                        y3="0.77972194"
                        z3="-0.00103369"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.78871247"
                        y3="-1.47470438"
                        z3="-0.00198251"/>
                  <atom elementType="Li"
                        id="a25"
                        x3="2.78304391"
                        y3="2.61961431"
                        z3="1.2752089"/>
                  <atom elementType="Li"
                        id="a26"
                        x3="2.77511151"
                        y3="2.5801963"
                        z3="-1.31136409"/>
                  <atom elementType="Li"
                        id="a27"
                        x3="-2.7144544"
                        y3="-4.0078856"
                        z3="-0.09885752"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a22" order="S"/>
                  <bond atomRefs2="a25 a13" order="S"/>
                  <bond atomRefs2="a26 a22" order="S"/>
                  <bond atomRefs2="a26 a13" order="S"/>
               </bondArray>
               <formula concise="C14H6Li3N2S2">
                  <atomArray count="14 6 3 2 2" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">281.1161999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H6N2S2.3Li/c17-10-4-2-8-6-15-14-13-7(5-11(18)16-14)1-3-9(10)12(8)13;;;/h1-2,4-6,16H;;;/q-1;;;+1/rC14H6Li3N2S2/c15-19-5-6-1-2-8-12-10(6)11-7(3-9(20)18-13(11)19)4-14(12)16-17(14)21(8)16/h1-5,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,16,11,1,9,3,12,17,10,5,6,4,2,8,22,23;25;26;27/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1,17.1,18.1;;;/rA:27nC3NC3C3C3C3HNC3C3C3C3CC3C3C3C3HHHHS3S1HLi3Li3Li/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s17;s10;s8;s13s22;s13s22s25;s2;/rC:-.1774,-2.8337,-.0069;-1.484,-2.4645,-.0126;.8874,-1.9309,.0003;-1.7625,-1.1688,-.0047;.5833,-.5367,.0006;-.7741,-.1557,.0004;.0201,-3.8996,-.0098;-3.0648,-.7711,-.0036;-1.1558,1.2018,.0008;-3.5037,.5424,-.0007;-2.5406,1.5242,.0012;1.5861,.4605,.0004;1.2385,1.8544,-.0022;-.1138,2.1589,-.0015;2.2493,-2.3089,.0045;3.2426,-1.3412,.005;2.9597,.0258,.0012;2.5159,-3.3588,.0059;4.2784,-1.6583,.0073;-.4244,3.2031,-.0036;-2.8523,2.5595,.0024;4.274,1.2105,-.0042;-5.1979,.7797,-.001;-3.7887,-1.4747,-.002;2.783,2.6196,1.2752;2.7751,2.5802,-1.3114;-2.7145,-4.0079,-.0989;/R:/0/N:15,16,11,14,1,3,9,17,10,5,6,12,4,13,27,25,26,8,2,23,22/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.1,21.3</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">315</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">73</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">315</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">73</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">1138</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">500</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">4815.70</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">1019.91</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2154.75</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.027535</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.026961</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.000575</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-1463.3984279330689</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-1463.4002071222</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1590041854</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1607833745</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">1,3-6,9-17 2,8 7,18-21,24 22,23 25-27</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.81733706</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">145.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-145.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">1.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-41.630069 43.816546 2.186477 -13.047875 9.330454 -3.717420 -1.156119 0.953254 -0.202865</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">10.9741</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-83.931987</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">149.020502</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">4433.286719 -4575.282696 -141.995977 1480.091903 -1501.598862 -21.506958 35.958112 -124.251138 -88.293026 136.536436 -75.243528 61.292907 2.874079 -2.202653 0.671425 4.354782 -3.157342 1.197440</array>
               </module>
               <module cmlx:templateRef="energy" dictRef="cc:userDefinedModule">
                  <list>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrgfe"
                             units="nonsi:hartree">0.124730516904</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.187453802368</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.56065</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.188394575474</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-1463.273697416096</scalar>
                  </list>
               </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">1-73</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">1-72</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
