<?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-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">2,7,22</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-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">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-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">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-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">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-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="-0.8930013"
                        y3="-1.87767039"
                        z3="-1.46254783"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.95273018"
                        y3="-1.09562178"
                        z3="-1.66839991"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.28968667"
                        y3="-1.46143463"
                        z3="-0.82301071"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.87234149"
                        y3="0.19474488"
                        z3="-1.27119076"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.38581696"
                        y3="-0.11165809"
                        z3="-0.40849945"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.71155882"
                        y3="0.73325732"
                        z3="-0.64831223"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.95101437"
                        y3="0.93614809"
                        z3="-1.50626003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.68852872"
                        y3="2.09130866"
                        z3="-0.29034357"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.92376487"
                        y3="2.24039065"
                        z3="-1.14635207"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.85696629"
                        y3="2.85644018"
                        z3="-0.56001044"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.57077072"
                        y3="0.34950606"
                        z3="0.20080408"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.56786312"
                        y3="1.7350603"
                        z3="0.54137294"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.49677134"
                        y3="2.57478051"
                        z3="0.30893006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.35898655"
                        y3="-2.35473323"
                        z3="-0.62935213"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.59684171"
                        y3="-1.82318979"
                        z3="-0.08927669"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.71569889"
                        y3="-0.49049014"
                        z3="0.38322156"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.56034344"
                        y3="3.61772169"
                        z3="0.59795043"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.90448778"
                        y3="3.90517646"
                        z3="-0.30145407"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.82763567"
                        y3="2.79998758"
                        z3="-1.35617355"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.70643378"
                        y3="-2.75443809"
                        z3="-0.07295489"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.22344866"
                        y3="-3.70299478"
                        z3="-1.05444528"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-0.9210924"
                        y3="-3.14533134"
                        z3="-1.92385858"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.08375399"
                        y3="-4.05953384"
                        z3="-1.8026035"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.4884627"
                        y3="-4.11817203"
                        z3="-0.34040746"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.29744794"
                        y3="-4.61524858"
                        z3="-0.81035111"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.31598231"
                        y3="-4.80693865"
                        z3="-0.19737038"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.15899426"
                        y3="-5.67611786"
                        z3="-0.97067479"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.0430445"
                        y3="-5.52237687"
                        z3="-2.69771549"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.7316657"
                        y3="-3.42745151"
                        z3="-2.46205602"/>
                  <atom elementType="S"
                        id="a30"
                        x3="5.39609929"
                        y3="-2.14149816"
                        z3="-0.0347849"/>
                  <atom elementType="S"
                        id="a31"
                        x3="3.38437702"
                        y3="-2.6342855"
                        z3="-3.99075305"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.45071172"
                        y3="2.16658625"
                        z3="1.00575869"/>
                  <atom elementType="S"
                        id="a33"
                        x3="4.63174857"
                        y3="-0.8868857"
                        z3="3.61114909"/>
                  <atom elementType="S"
                        id="a34"
                        x3="3.79652047"
                        y3="0.98596369"
                        z3="-2.77650919"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="2.49362532"
                        y3="-0.97020009"
                        z3="-2.6292202"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="4.3726398"
                        y3="-0.56478534"
                        z3="-4.4186127"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="2.18557265"
                        y3="2.22802255"
                        z3="-1.7819988"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="2.09912396"
                        y3="-4.45660699"
                        z3="-3.42943581"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="5.16631001"
                        y3="-0.66637012"
                        z3="5.80470344"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="6.26772939"
                        y3="-1.63773101"
                        z3="2.16598415"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="4.79910266"
                        y3="-2.99118006"
                        z3="-2.20224655"/>
                  <atom elementType="Li"
                        id="a42"
                        x3="4.51045879"
                        y3="0.0290079"
                        z3="-0.77092391"/>
                  <atom elementType="Li"
                        id="a43"
                        x3="-3.86003096"
                        y3="-0.69763912"
                        z3="-2.31091424"/>
                  <atom elementType="Li"
                        id="a44"
                        x3="3.92587435"
                        y3="0.48052605"
                        z3="1.90601918"/>
                  <atom elementType="Li"
                        id="a45"
                        x3="3.34639312"
                        y3="-2.00434967"
                        z3="2.01892557"/>
               </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">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="247" startLine="247">
                     <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="1113" startLine="1113">
                     <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="-0.8930013"
                                 y3="-1.87767039"
                                 z3="-1.46254783"/>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.95273018"
                                 y3="-1.09562178"
                                 z3="-1.66839991"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.28968667"
                                 y3="-1.46143464"
                                 z3="-0.82301071"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.87234149"
                                 y3="0.19474488"
                                 z3="-1.27119076"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.38581696"
                                 y3="-0.11165809"
                                 z3="-0.40849946"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.71155882"
                                 y3="0.73325732"
                                 z3="-0.64831223"/>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.95101436"
                                 y3="0.93614809"
                                 z3="-1.50626003"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.68852872"
                                 y3="2.09130866"
                                 z3="-0.29034357"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.92376487"
                                 y3="2.24039065"
                                 z3="-1.14635207"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.85696629"
                                 y3="2.85644018"
                                 z3="-0.56001043"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.57077072"
                                 y3="0.34950606"
                                 z3="0.20080408"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.56786312"
                                 y3="1.7350603"
                                 z3="0.54137294"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.49677134"
                                 y3="2.57478051"
                                 z3="0.30893007"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.35898654"
                                 y3="-2.35473323"
                                 z3="-0.62935213"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.59684171"
                                 y3="-1.8231898"
                                 z3="-0.08927669"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.71569889"
                                 y3="-0.49049014"
                                 z3="0.38322156"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.56034344"
                                 y3="3.61772169"
                                 z3="0.59795043"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.90448778"
                                 y3="3.90517646"
                                 z3="-0.30145407"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.82763567"
                                 y3="2.79998758"
                                 z3="-1.35617355"/>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.70643378"
                                 y3="-2.75443809"
                                 z3="-0.07295489"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.22344866"
                                 y3="-3.70299478"
                                 z3="-1.05444528"/>
                           <atom elementType="N"
                                 id="a22"
                                 x3="-0.9210924"
                                 y3="-3.14533134"
                                 z3="-1.92385858"/>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.08375399"
                                 y3="-4.05953384"
                                 z3="-1.8026035"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.4884627"
                                 y3="-4.11817203"
                                 z3="-0.34040746"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.29744794"
                                 y3="-4.61524858"
                                 z3="-0.81035111"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.31598231"
                                 y3="-4.80693866"
                                 z3="-0.19737038"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.15899425"
                                 y3="-5.67611785"
                                 z3="-0.97067479"/>
                           <atom elementType="S"
                                 id="a28"
                                 x3="-0.0430445"
                                 y3="-5.52237688"
                                 z3="-2.6977155"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.7316657"
                                 y3="-3.42745151"
                                 z3="-2.46205602"/>
                           <atom elementType="S"
                                 id="a30"
                                 x3="5.39609929"
                                 y3="-2.14149816"
                                 z3="-0.03478489"/>
                           <atom elementType="S"
                                 id="a31"
                                 x3="3.38437702"
                                 y3="-2.6342855"
                                 z3="-3.99075305"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.45071172"
                                 y3="2.16658626"
                                 z3="1.00575869"/>
                           <atom elementType="S"
                                 id="a33"
                                 x3="4.63174857"
                                 y3="-0.8868857"
                                 z3="3.61114909"/>
                           <atom elementType="S"
                                 id="a34"
                                 x3="3.79652047"
                                 y3="0.98596369"
                                 z3="-2.77650918"/>
                           <atom elementType="Li"
                                 id="a35"
                                 x3="2.49362532"
                                 y3="-0.97020009"
                                 z3="-2.6292202"/>
                           <atom elementType="Li"
                                 id="a36"
                                 x3="4.3726398"
                                 y3="-0.56478534"
                                 z3="-4.4186127"/>
                           <atom elementType="Li"
                                 id="a37"
                                 x3="2.18557265"
                                 y3="2.22802255"
                                 z3="-1.7819988"/>
                           <atom elementType="Li"
                                 id="a38"
                                 x3="2.09912396"
                                 y3="-4.45660699"
                                 z3="-3.42943581"/>
                           <atom elementType="Li"
                                 id="a39"
                                 x3="5.16631001"
                                 y3="-0.66637012"
                                 z3="5.80470344"/>
                           <atom elementType="Li"
                                 id="a40"
                                 x3="6.26772939"
                                 y3="-1.63773102"
                                 z3="2.16598415"/>
                           <atom elementType="Li"
                                 id="a41"
                                 x3="4.79910266"
                                 y3="-2.99118006"
                                 z3="-2.20224655"/>
                           <atom elementType="Li"
                                 id="a42"
                                 x3="4.51045879"
                                 y3="0.0290079"
                                 z3="-0.77092391"/>
                           <atom elementType="Li"
                                 id="a43"
                                 x3="-3.86003096"
                                 y3="-0.69763912"
                                 z3="-2.31091424"/>
                           <atom elementType="Li"
                                 id="a44"
                                 x3="3.92587436"
                                 y3="0.48052604"
                                 z3="1.90601918"/>
                           <atom elementType="Li"
                                 id="a45"
                                 x3="3.34639312"
                                 y3="-2.00434967"
                                 z3="2.01892557"/>
                        </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>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.19903038</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.30953635</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.55514989</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.10385731</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.29033682</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.55911065</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   824 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">3.19903038</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.30953635</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.55514989</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.10385731</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.29033682</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.55911065</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">2026-02-05T15:32:15.199</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="6075">-0.0486051768 0.0498994528 0.0141283728 0.0396109198 -0.0289979875 0.1151372932 0.0684261791 -0.0096215961 0.0279861721 -0.0166990419 0.0073378686 0.0219290397 -0.0094142352 0.0417490446 0.0706964502 -0.0344671704 0.0474754628 0.0520969068 0.0031461052 0.0345599172 0.0136132035 -0.0231375312 0.0108640263 -0.0022704187 0.0257936080 -0.0033716262 0.0406264951 -0.0181590862 -0.0150131549 0.0137916898 -0.0058516132 -0.0317207182 0.0821697906 0.0450430051 0.0393760954 -0.0125429941 0.0124516548 -0.0302728774 -0.0128484592 0.0355288894 -0.0786987645 -0.0209971606 0.0677354963 -0.0171731288 0.0210298844 -0.0450175056 0.0744590910 0.0600465175 -0.0110140716 0.0709113956 -0.0275623664 -0.0001512633 -0.0291183669 0.0071234282 -0.0004047137 -0.0415443986 0.0235882027 -0.0035386147 -0.0010124109 0.0084365935 0.0032324848 0.0015428060 -0.0050390770 0.0161519023 0.0197246897 -0.0021034143 0.0739461861 -0.0174909723 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            <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">533</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">127</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">533</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">-1.048188</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.046175</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-1.002013</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2962.5648005729740</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2962.5647175119</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.2344004473</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.2343173862</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">791.483614 -786.392537 5.091076 -584.035890 586.660758 2.624868 -397.573217 403.485807 5.912590</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">20.9239</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-101.909761</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">205.177309</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">8398.114642 -8429.540180 -31.425538 6189.313787 -6363.429839 -174.116052 4095.118709 -4195.306403 -100.187694 -2914.932713 2907.135181 -7.797532 121.991524 -29.424875 92.566649 1871.874985 -1889.505081 -17.630095</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">0.169537216576</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.274625762194</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.93372</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.27557034409799996</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-2962.395263356424</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">1-127</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>
