<?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">35-45</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="-0.8930009"
                        y3="-1.87767079"
                        z3="-1.46254783"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.95272978"
                        y3="-1.09562188"
                        z3="-1.66839981"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.28968697"
                        y3="-1.46143483"
                        z3="-0.82301091"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.87234179"
                        y3="0.19474498"
                        z3="-1.27119086"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.38581696"
                        y3="-0.11165799"
                        z3="-0.40849995"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.71155892"
                        y3="0.73325692"
                        z3="-0.64831193"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.95101467"
                        y3="0.93614789"
                        z3="-1.50625983"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.68852892"
                        y3="2.09130876"
                        z3="-0.29034397"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.92376467"
                        y3="2.24039075"
                        z3="-1.14635187"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.85696679"
                        y3="2.85644068"
                        z3="-0.56001094"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.57077082"
                        y3="0.34950596"
                        z3="0.20080398"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.56786282"
                        y3="1.7350608"
                        z3="0.54137294"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.49677094"
                        y3="2.57478071"
                        z3="0.30892996"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.35898685"
                        y3="-2.35473373"
                        z3="-0.62935193"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.59684171"
                        y3="-1.82318979"
                        z3="-0.08927699"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.71569869"
                        y3="-0.49048994"
                        z3="0.38322196"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.56034294"
                        y3="3.61772159"
                        z3="0.59795093"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.90448778"
                        y3="3.90517656"
                        z3="-0.30145397"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.82763557"
                        y3="2.79998768"
                        z3="-1.35617385"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.70643358"
                        y3="-2.75443769"
                        z3="-0.07295499"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.22344886"
                        y3="-3.70299458"
                        z3="-1.05444488"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-0.9210929"
                        y3="-3.14533164"
                        z3="-1.92385878"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.08375399"
                        y3="-4.05953354"
                        z3="-1.8026038"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.4884626"
                        y3="-4.11817253"
                        z3="-0.34040796"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.29744774"
                        y3="-4.61524848"
                        z3="-0.81035091"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.31598251"
                        y3="-4.80693845"
                        z3="-0.19736998"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.15899376"
                        y3="-5.67611836"
                        z3="-0.97067489"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.043044"
                        y3="-5.52237737"
                        z3="-2.69771569"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.7316658"
                        y3="-3.42745161"
                        z3="-2.46205572"/>
                  <atom elementType="S"
                        id="a30"
                        x3="5.39609939"
                        y3="-2.14149776"
                        z3="-0.034785"/>
                  <atom elementType="S"
                        id="a31"
                        x3="3.38437662"
                        y3="-2.6342857"
                        z3="-3.99075355"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.45071172"
                        y3="2.16658575"
                        z3="1.00575889"/>
                  <atom elementType="S"
                        id="a33"
                        x3="4.63174847"
                        y3="-0.8868859"
                        z3="3.61114959"/>
                  <atom elementType="S"
                        id="a34"
                        x3="3.79652057"
                        y3="0.98596389"
                        z3="-2.77650869"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="2.49362572"
                        y3="-0.97019989"
                        z3="-2.6292197"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="4.3726395"
                        y3="-0.56478494"
                        z3="-4.4186125"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="2.18557275"
                        y3="2.22802275"
                        z3="-1.7819988"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="2.09912376"
                        y3="-4.45660749"
                        z3="-3.42943561"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="5.16631041"
                        y3="-0.66636992"
                        z3="5.80470334"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="6.26772929"
                        y3="-1.63773081"
                        z3="2.16598375"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="4.79910246"
                        y3="-2.99117966"
                        z3="-2.20224675"/>
                  <atom elementType="Li"
                        id="a42"
                        x3="4.51045849"
                        y3="0.029008"
                        z3="-0.77092391"/>
                  <atom elementType="Li"
                        id="a43"
                        x3="-3.86003056"
                        y3="-0.69763892"
                        z3="-2.31091474"/>
                  <atom elementType="Li"
                        id="a44"
                        x3="3.92587455"
                        y3="0.48052595"
                        z3="1.90601878"/>
                  <atom elementType="Li"
                        id="a45"
                        x3="3.34639362"
                        y3="-2.00434977"
                        z3="2.01892577"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a43" 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 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a43" 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 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" 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 a41" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a38 a28" order="S"/>
                  <bond atomRefs2="a40 a30" order="S"/>
                  <bond atomRefs2="a42 a16" order="S"/>
                  <bond atomRefs2="a42 a30" order="S"/>
                  <bond atomRefs2="a44 a16" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a20" order="S"/>
                  <bond atomRefs2="a45 a15" order="S"/>
                  <bond atomRefs2="a45 a16" order="S"/>
               </bondArray>
               <formula concise="C19H7Li11N3S5">
                  <atomArray count="19 7 11 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">506.8993999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S2.11Li.3S/c23-12-4-3-10-15-11(12)7-9-2-1-8-5-6-20-17-14(8)13(9)16(15)18(21-17)22-19(10)24;;;;;;;;;;;;;;/h1-6,22H;;;;;;;;;;;;;;/q-3;;;;;;;;;;+1;+2;;;/rC19H7Li11N3S5/c20-36-26-38(27-36)23-34-15-8-3-5-17-18-13(8)12-11-9(2-1-7-4-6-32-16(10(7)11)33(22-32)14(12)31-15)19(18)28-30(17,18,19)37(28,21)24-35(17,25-38)29(19)36/h1-6,31H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,16,8,11,21,15,20,5,6,14,3,4,1,23,7,2,22,30,28;35;36;37;39;40;41;42;44;45;38;43;31;33;34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24-1;;;;;;;;;;;;;;/rA:45nC3NC3C3C3C3NC3C3C3C3C3C3C3CC5HHHCC3NC3C3C3HHSHSSHSSLi2Li2LiLi2LiLi2Li2Li3Li2Li3Li5/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;;;s31s34;s31s34;s34;s28s31;s33;s30s33;s30s31;s16s30s34;s2s7;s16s33;s15s16s20s33s44;/rC:-.893,-1.8777,-1.4625;-1.9527,-1.0956,-1.6684;.2897,-1.4614,-.823;-1.8723,.1947,-1.2712;.3858,-.1117,-.4085;-.7116,.7333,-.6483;-2.951,.9361,-1.5063;-.6885,2.0913,-.2903;-2.9238,2.2404,-1.1464;-1.857,2.8564,-.56;1.5708,.3495,.2008;1.5679,1.7351,.5414;.4968,2.5748,.3089;1.359,-2.3547,-.6294;2.5968,-1.8232,-.0893;2.7157,-.4905,.3832;.5603,3.6177,.598;-1.9045,3.9052,-.3015;-3.8276,2.8,-1.3562;3.7064,-2.7544,-.073;1.2234,-3.703,-1.0544;-.9211,-3.1453,-1.9239;.0838,-4.0595,-1.8026;3.4885,-4.1182,-.3404;2.2974,-4.6152,-.8104;4.316,-4.8069,-.1974;2.159,-5.6761,-.9707;-.043,-5.5224,-2.6977;-1.7317,-3.4275,-2.4621;5.3961,-2.1415,-.0348;3.3844,-2.6343,-3.9908;2.4507,2.1666,1.0058;4.6317,-.8869,3.6111;3.7965,.986,-2.7765;2.4936,-.9702,-2.6292;4.3726,-.5648,-4.4186;2.1856,2.228,-1.782;2.0991,-4.4566,-3.4294;5.1663,-.6664,5.8047;6.2677,-1.6377,2.166;4.7991,-2.9912,-2.2022;4.5105,.029,-.7709;-3.86,-.6976,-2.3109;3.9259,.4805,1.906;3.3464,-2.0043,2.0189;/R:/0/N:13,12,25,10,24,9,8,21,11,6,5,3,14,1,23,4,20,15,16,37,39,43,38,40,41,35,36,44,42,45,22,7,2,28,30,34,33,31/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.5,22.2,23.2,24.2,25.2,26.2,27.2,28.3,29.3,30.5</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 11</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="254" startLine="254">
                     <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">3.19903036</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.30953635</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.55514994</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.10385728</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.29033684</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.55911069</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   804 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-11-27T01:47:12.889</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2966.819418307</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.8930009"
                        y3="-1.87767078"
                        z3="-1.46254783"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.95272978"
                        y3="-1.09562188"
                        z3="-1.66839981"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.28968697"
                        y3="-1.46143484"
                        z3="-0.82301091"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.87234179"
                        y3="0.19474498"
                        z3="-1.27119086"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.38581696"
                        y3="-0.11165799"
                        z3="-0.40849995"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.71155892"
                        y3="0.73325691"
                        z3="-0.64831193"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.95101467"
                        y3="0.9361479"
                        z3="-1.50625983"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.68852892"
                        y3="2.09130876"
                        z3="-0.29034397"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.92376467"
                        y3="2.24039075"
                        z3="-1.14635187"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.85696679"
                        y3="2.85644068"
                        z3="-0.56001094"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.57077082"
                        y3="0.34950596"
                        z3="0.20080398"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.56786282"
                        y3="1.7350608"
                        z3="0.54137294"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.49677094"
                        y3="2.57478071"
                        z3="0.30892997"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.35898685"
                        y3="-2.35473374"
                        z3="-0.62935193"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.59684171"
                        y3="-1.8231898"
                        z3="-0.08927699"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.71569869"
                        y3="-0.49048994"
                        z3="0.38322196"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.56034294"
                        y3="3.61772159"
                        z3="0.59795093"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.90448778"
                        y3="3.90517656"
                        z3="-0.30145396"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.82763557"
                        y3="2.79998768"
                        z3="-1.35617385"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.70643358"
                        y3="-2.75443769"
                        z3="-0.07295499"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.22344886"
                        y3="-3.70299458"
                        z3="-1.05444488"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-0.92109289"
                        y3="-3.14533165"
                        z3="-1.92385878"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.08375399"
                        y3="-4.05953354"
                        z3="-1.80260379"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.48846261"
                        y3="-4.11817253"
                        z3="-0.34040796"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.29744774"
                        y3="-4.61524847"
                        z3="-0.81035091"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.31598251"
                        y3="-4.80693846"
                        z3="-0.19736998"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.15899376"
                        y3="-5.67611836"
                        z3="-0.97067489"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.04304399"
                        y3="-5.52237737"
                        z3="-2.6977157"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.7316658"
                        y3="-3.42745161"
                        z3="-2.46205572"/>
                  <atom elementType="S"
                        id="a30"
                        x3="5.39609939"
                        y3="-2.14149776"
                        z3="-0.034785"/>
                  <atom elementType="S"
                        id="a31"
                        x3="3.38437662"
                        y3="-2.6342857"
                        z3="-3.99075355"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.45071172"
                        y3="2.16658575"
                        z3="1.00575889"/>
                  <atom elementType="S"
                        id="a33"
                        x3="4.63174847"
                        y3="-0.8868859"
                        z3="3.61114959"/>
                  <atom elementType="S"
                        id="a34"
                        x3="3.79652057"
                        y3="0.98596389"
                        z3="-2.77650869"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="2.49362572"
                        y3="-0.97019989"
                        z3="-2.6292197"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="4.37263951"
                        y3="-0.56478493"
                        z3="-4.4186125"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="2.18557275"
                        y3="2.22802275"
                        z3="-1.7819988"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="2.09912376"
                        y3="-4.4566075"
                        z3="-3.42943561"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="5.16631041"
                        y3="-0.66636993"
                        z3="5.80470334"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="6.26772929"
                        y3="-1.63773082"
                        z3="2.16598376"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="4.79910246"
                        y3="-2.99117966"
                        z3="-2.20224675"/>
                  <atom elementType="Li"
                        id="a42"
                        x3="4.51045849"
                        y3="0.029008"
                        z3="-0.77092391"/>
                  <atom elementType="Li"
                        id="a43"
                        x3="-3.86003056"
                        y3="-0.69763892"
                        z3="-2.31091474"/>
                  <atom elementType="Li"
                        id="a44"
                        x3="3.92587456"
                        y3="0.48052594"
                        z3="1.90601879"/>
                  <atom elementType="Li"
                        id="a45"
                        x3="3.34639362"
                        y3="-2.00434977"
                        z3="2.01892577"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a43" 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 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a43" 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 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" 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 a41" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a38 a28" order="S"/>
                  <bond atomRefs2="a40 a30" order="S"/>
                  <bond atomRefs2="a42 a16" order="S"/>
                  <bond atomRefs2="a42 a30" order="S"/>
                  <bond atomRefs2="a44 a16" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a20" order="S"/>
                  <bond atomRefs2="a45 a15" order="S"/>
                  <bond atomRefs2="a45 a16" order="S"/>
               </bondArray>
               <formula concise="C19H7Li11N3S5">
                  <atomArray count="19 7 11 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">506.8993999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S2.11Li.3S/c23-12-4-3-10-15-11(12)7-9-2-1-8-5-6-20-17-14(8)13(9)16(15)18(21-17)22-19(10)24;;;;;;;;;;;;;;/h1-6,22H;;;;;;;;;;;;;;/q-3;;;;;;;;;;+1;+2;;;/rC19H7Li11N3S5/c20-36-26-38(27-36)23-34-15-8-3-5-17-18-13(8)12-11-9(2-1-7-4-6-32-16(10(7)11)33(22-32)14(12)31-15)19(18)28-30(17,18,19)37(28,21)24-35(17,25-38)29(19)36/h1-6,31H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,16,8,11,21,15,20,5,6,14,3,4,1,23,7,2,22,30,28;35;36;37;39;40;41;42;44;45;38;43;31;33;34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24-1;;;;;;;;;;;;;;/rA:45nC3NC3C3C3C3NC3C3C3C3C3C3C3CC5HHHCC3NC3C3C3HHSHSSHSSLi2Li2LiLi2LiLi2Li2Li3Li2Li3Li5/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;;;s31s34;s31s34;s34;s28s31;s33;s30s33;s30s31;s16s30s34;s2s7;s16s33;s15s16s20s33s44;/rC:-.893,-1.8777,-1.4625;-1.9527,-1.0956,-1.6684;.2897,-1.4614,-.823;-1.8723,.1947,-1.2712;.3858,-.1117,-.4085;-.7116,.7333,-.6483;-2.951,.9361,-1.5063;-.6885,2.0913,-.2903;-2.9238,2.2404,-1.1464;-1.857,2.8564,-.56;1.5708,.3495,.2008;1.5679,1.7351,.5414;.4968,2.5748,.3089;1.359,-2.3547,-.6294;2.5968,-1.8232,-.0893;2.7157,-.4905,.3832;.5603,3.6177,.598;-1.9045,3.9052,-.3015;-3.8276,2.8,-1.3562;3.7064,-2.7544,-.073;1.2234,-3.703,-1.0544;-.9211,-3.1453,-1.9239;.0838,-4.0595,-1.8026;3.4885,-4.1182,-.3404;2.2974,-4.6152,-.8104;4.316,-4.8069,-.1974;2.159,-5.6761,-.9707;-.043,-5.5224,-2.6977;-1.7317,-3.4275,-2.4621;5.3961,-2.1415,-.0348;3.3844,-2.6343,-3.9908;2.4507,2.1666,1.0058;4.6317,-.8869,3.6111;3.7965,.986,-2.7765;2.4936,-.9702,-2.6292;4.3726,-.5648,-4.4186;2.1856,2.228,-1.782;2.0991,-4.4566,-3.4294;5.1663,-.6664,5.8047;6.2677,-1.6377,2.166;4.7991,-2.9912,-2.2022;4.5105,.029,-.7709;-3.86,-.6976,-2.3109;3.9259,.4805,1.906;3.3464,-2.0043,2.0189;/R:/0/N:13,12,25,10,24,9,8,21,11,6,5,3,14,1,23,4,20,15,16,37,39,43,38,40,41,35,36,44,42,45,22,7,2,28,30,34,33,31/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.5,22.2,23.2,24.2,25.2,26.2,27.2,28.3,29.3,30.5</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">1294</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">127</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1294</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">127</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">1574</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">741</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">4640.18</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">1537.10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3837.92</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-1.073815</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.071071</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-1.002744</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2966.8194183068608</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2966.8238252358</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.2389558903</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.2433628192</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 35-45</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">255.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-254.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">791.483607 -786.461828 5.021779 -584.035893 587.086149 3.050255 -397.573226 404.019847 6.446621</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">22.1703</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-110.806366</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">208.717591</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">8398.114502 -8436.690290 -38.575788 6189.314328 -6375.461433 -186.147106 4095.119003 -4202.815208 -107.696204 -2914.932719 2907.146923 -7.785796 121.991641 -29.388554 92.603086 1871.875210 -1892.695450 -20.820240</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">1-127</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">1-127</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
