<?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">17-19,26-27,30,35</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">28-29,31-32,34</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">33,36-37</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="-1.62038032"
                        y3="-2.71542919"
                        z3="-0.51601234"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.73539329"
                        y3="-2.00795107"
                        z3="-0.60756143"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.32829986"
                        y3="-2.16415745"
                        z3="-0.39637376"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.632093"
                        y3="-0.65989103"
                        z3="-0.57667703"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.21540178"
                        y3="-0.76668431"
                        z3="-0.34468936"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.39232914"
                        y3="0.0033325"
                        z3="-0.44005485"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.78572767"
                        y3="0.0011088"
                        z3="-0.67453762"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.36654055"
                        y3="1.40549474"
                        z3="-0.38662036"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.75086967"
                        y3="1.34160895"
                        z3="-0.63582143"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.60066871"
                        y3="2.07986446"
                        z3="-0.49478634"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.03377838"
                        y3="-0.15855558"
                        z3="-0.15961828"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.03651458"
                        y3="1.26667436"
                        z3="-0.09833429"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.09808319"
                        y3="2.01816487"
                        z3="-0.21884558"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.81339561"
                        y3="-2.98644686"
                        z3="-0.34388776"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.12438656"
                        y3="-2.38192093"
                        z3="-0.23536317"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.20810385"
                        y3="-0.97182839"
                        z3="-0.0288036"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.0322047"
                        y3="3.09801705"
                        z3="-0.17690968"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.648672"
                        y3="3.15981354"
                        z3="-0.46392045"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.70878867"
                        y3="1.84015969"
                        z3="-0.71981172"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.22817523"
                        y3="-3.29997423"
                        z3="-0.34815566"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.62073683"
                        y3="-4.3925584"
                        z3="-0.38902976"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.7267429"
                        y3="-4.06343904"
                        z3="-0.53758344"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.69302762"
                        y3="-4.94760154"
                        z3="-0.47072565"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.99832486"
                        y3="-4.68439717"
                        z3="-0.39972095"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.7473878"
                        y3="-5.23567631"
                        z3="-0.37391886"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.85415996"
                        y3="-5.34192739"
                        z3="-0.48020655"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.61563872"
                        y3="-6.30761108"
                        z3="-0.39819655"/>
                  <atom elementType="S"
                        id="a28"
                        x3="4.93309374"
                        y3="-2.95557996"
                        z3="-0.56572464"/>
                  <atom elementType="S"
                        id="a29"
                        x3="5.11411302"
                        y3="-1.91887988"
                        z3="-2.42943332"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.97864158"
                        y3="1.7740651"
                        z3="0.05013909"/>
                  <atom elementType="S"
                        id="a31"
                        x3="6.46852337"
                        y3="-0.41791635"
                        z3="-1.92435418"/>
                  <atom elementType="S"
                        id="a32"
                        x3="3.64029229"
                        y3="-0.11490149"
                        z3="0.49612254"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="5.83511564"
                        y3="-0.94669329"
                        z3="0.44745345"/>
                  <atom elementType="S"
                        id="a34"
                        x3="-1.05775758"
                        y3="-6.59103415"
                        z3="-0.49916064"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.6570371"
                        y3="-4.45604739"
                        z3="-0.60930663"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="4.32091951"
                        y3="0.52792234"
                        z3="-1.70076371"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="-4.77582026"
                        y3="-1.7852983"
                        z3="-0.79671361"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a37" 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 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a31" order="S"/>
                  <bond atomRefs2="a33 a28" order="S"/>
               </bondArray>
               <formula concise="C19H7Li3N3S5">
                  <atomArray count="19 7 3 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">451.3713999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S5.3Li/c23-16-8-2-1-7-5-6-20-17-11(7)12(8)15-13-9(19(24)22-18(15)21-17)3-4-10(14(13)16)26-27-25;;;/h1-6,22H;;;/q-2;;;+2/rC19H7Li3N3S5/c26-18-9-3-4-10-14-13(9)15-12-8(16(14)28-21-30-22(28)29(10)27-30)2-1-7-5-6-24-19(11(7)12)25(20-24)17(15)23-18/h1-6,23H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,32,34,31,28,29;33;36;37/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1,25.1;;;/rA:37nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS3SHS3S3Li3S1HLi2Li2/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;s20;s28;s12;s29;s16;s28s31s32;s23;s22;s31s32;s2s7;/rC:-1.6204,-2.7154,-.516;-2.7354,-2.008,-.6076;-.3283,-2.1642,-.3964;-2.6321,-.6599,-.5767;-.2154,-.7667,-.3447;-1.3923,.0033,-.4401;-3.7857,.0011,-.6745;-1.3665,1.4055,-.3866;-3.7509,1.3416,-.6358;-2.6007,2.0799,-.4948;1.0338,-.1586,-.1596;1.0365,1.2667,-.0983;-.0981,2.0182,-.2188;.8134,-2.9864,-.3439;2.1244,-2.3819,-.2354;2.2081,-.9718,-.0288;-.0322,3.098,-.1769;-2.6487,3.1598,-.4639;-4.7088,1.8402,-.7198;3.2282,-3.3,-.3482;.6207,-4.3926,-.389;-1.7267,-4.0634,-.5376;-.693,-4.9476,-.4707;2.9983,-4.6844,-.3997;1.7474,-5.2357,-.3739;3.8542,-5.3419,-.4802;1.6156,-6.3076,-.3982;4.9331,-2.9556,-.5657;5.1141,-1.9189,-2.4294;1.9786,1.7741,.0501;6.4685,-.4179,-1.9244;3.6403,-.1149,.4961;5.8351,-.9467,.4475;-1.0578,-6.591,-.4992;-2.657,-4.456,-.6093;4.3209,.5279,-1.7008;-4.7758,-1.7853,-.7967;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,37,36,33,22,7,2,34,29,32,28,31/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.3,26.1,28.3,29.3,30.3</scalar>
               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">c n h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">19 3 7 5 3</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">25 25 4 36 16</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">15 15 2 18 9</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-mSVP def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[4s2p1d|8s4p1d] [4s2p1d|8s4p1d] [2s|4s] [4s3p1d|10s7p1d] [3s2p|7s3p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="239" startLine="239">
                     <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="1057" startLine="1057">
                     <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="-1.62038032"
                                 y3="-2.71542919"
                                 z3="-0.51601234"/>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.73539329"
                                 y3="-2.00795107"
                                 z3="-0.60756143"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.32829986"
                                 y3="-2.16415745"
                                 z3="-0.39637376"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.632093"
                                 y3="-0.65989103"
                                 z3="-0.57667703"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.21540177"
                                 y3="-0.76668431"
                                 z3="-0.34468936"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.39232914"
                                 y3="0.0033325"
                                 z3="-0.44005485"/>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.78572767"
                                 y3="0.0011088"
                                 z3="-0.67453762"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.36654055"
                                 y3="1.40549474"
                                 z3="-0.38662036"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.75086968"
                                 y3="1.34160895"
                                 z3="-0.63582143"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.6006687"
                                 y3="2.07986446"
                                 z3="-0.49478634"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.03377839"
                                 y3="-0.15855558"
                                 z3="-0.15961828"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.03651458"
                                 y3="1.26667436"
                                 z3="-0.09833429"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.09808319"
                                 y3="2.01816487"
                                 z3="-0.21884558"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.81339561"
                                 y3="-2.98644686"
                                 z3="-0.34388776"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.12438656"
                                 y3="-2.38192093"
                                 z3="-0.23536317"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.20810385"
                                 y3="-0.97182839"
                                 z3="-0.0288036"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.0322047"
                                 y3="3.09801705"
                                 z3="-0.17690968"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.648672"
                                 y3="3.15981354"
                                 z3="-0.46392045"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.70878866"
                                 y3="1.84015969"
                                 z3="-0.71981172"/>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.22817524"
                                 y3="-3.29997423"
                                 z3="-0.34815566"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.62073683"
                                 y3="-4.3925584"
                                 z3="-0.38902976"/>
                           <atom elementType="N"
                                 id="a22"
                                 x3="-1.72674291"
                                 y3="-4.06343904"
                                 z3="-0.53758344"/>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.69302762"
                                 y3="-4.94760154"
                                 z3="-0.47072565"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.99832486"
                                 y3="-4.68439717"
                                 z3="-0.39972095"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.7473878"
                                 y3="-5.23567631"
                                 z3="-0.37391886"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.85415996"
                                 y3="-5.3419274"
                                 z3="-0.48020655"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.61563872"
                                 y3="-6.30761108"
                                 z3="-0.39819655"/>
                           <atom elementType="S"
                                 id="a28"
                                 x3="4.93309374"
                                 y3="-2.95557997"
                                 z3="-0.56572464"/>
                           <atom elementType="S"
                                 id="a29"
                                 x3="5.11411302"
                                 y3="-1.91887988"
                                 z3="-2.42943332"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.97864158"
                                 y3="1.7740651"
                                 z3="0.05013909"/>
                           <atom elementType="S"
                                 id="a31"
                                 x3="6.46852337"
                                 y3="-0.41791635"
                                 z3="-1.92435418"/>
                           <atom elementType="S"
                                 id="a32"
                                 x3="3.64029229"
                                 y3="-0.11490149"
                                 z3="0.49612255"/>
                           <atom elementType="Li"
                                 id="a33"
                                 x3="5.83511564"
                                 y3="-0.94669329"
                                 z3="0.44745345"/>
                           <atom elementType="S"
                                 id="a34"
                                 x3="-1.05775758"
                                 y3="-6.59103415"
                                 z3="-0.49916064"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.6570371"
                                 y3="-4.45604739"
                                 z3="-0.60930663"/>
                           <atom elementType="Li"
                                 id="a36"
                                 x3="4.32091951"
                                 y3="0.52792234"
                                 z3="-1.70076371"/>
                           <atom elementType="Li"
                                 id="a37"
                                 x3="-4.77582026"
                                 y3="-1.7852983"
                                 z3="-0.79671361"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a37" 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 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a33 a31" order="S"/>
                           <bond atomRefs2="a33 a28" order="S"/>
                        </bondArray>
                        <formula concise="C19H7Li3N3S5">
                           <atomArray count="19 7 3 3 5" elementType="C H Li N S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">451.3713999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H7N3S5.3Li/c23-16-8-2-1-7-5-6-20-17-11(7)12(8)15-13-9(19(24)22-18(15)21-17)3-4-10(14(13)16)26-27-25;;;/h1-6,22H;;;/q-2;;;+2/rC19H7Li3N3S5/c26-18-9-3-4-10-14-13(9)15-12-8(16(14)28-21-30-22(28)29(10)27-30)2-1-7-5-6-24-19(11(7)12)25(20-24)17(15)23-18/h1-6,23H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,32,34,31,28,29;33;36;37/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1,25.1;;;/rA:37nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS3SHS3S3Li3S1HLi2Li2/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;s20;s28;s12;s29;s16;s28s31s32;s23;s22;s31s32;s2s7;/rC:-1.6204,-2.7154,-.516;-2.7354,-2.008,-.6076;-.3283,-2.1642,-.3964;-2.6321,-.6599,-.5767;-.2154,-.7667,-.3447;-1.3923,.0033,-.4401;-3.7857,.0011,-.6745;-1.3665,1.4055,-.3866;-3.7509,1.3416,-.6358;-2.6007,2.0799,-.4948;1.0338,-.1586,-.1596;1.0365,1.2667,-.0983;-.0981,2.0182,-.2188;.8134,-2.9864,-.3439;2.1244,-2.3819,-.2354;2.2081,-.9718,-.0288;-.0322,3.098,-.1769;-2.6487,3.1598,-.4639;-4.7088,1.8402,-.7198;3.2282,-3.3,-.3482;.6207,-4.3926,-.389;-1.7267,-4.0634,-.5376;-.693,-4.9476,-.4707;2.9983,-4.6844,-.3997;1.7474,-5.2357,-.3739;3.8542,-5.3419,-.4802;1.6156,-6.3076,-.3982;4.9331,-2.9556,-.5657;5.1141,-1.9189,-2.4294;1.9786,1.7741,.0501;6.4685,-.4179,-1.9244;3.6403,-.1149,.4961;5.8351,-.9467,.4475;-1.0578,-6.591,-.4992;-2.657,-4.456,-.6093;4.3209,.5279,-1.7008;-4.7758,-1.7853,-.7967;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,37,36,33,22,7,2,34,29,32,28,31/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.3,26.1,28.3,29.3,30.3</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.24630181</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.37452768</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.16549852</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.19288678</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.36069180</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.15830850</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   951 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">2.24630181</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.37452768</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.16549852</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.19288678</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.36069180</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.15830850</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">2026-01-30T11:29:03.038</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="4107">-0.0054657848 0.1161316342 0.1266877128 -0.0019523041 -0.0380844690 -0.0037742742 -0.0395204056 0.0324717097 0.0071743884 -0.0012167465 0.0240716645 -0.0114122239 -0.0040350467 -0.0120691914 -0.0161350271 -0.0644435663 0.0066678640 -0.0369261458 0.0975327641 -0.0381300674 0.0010322471 0.0385882312 -0.0204715636 -0.0067141355 0.0244961925 -0.0402075513 -0.0576871145 -0.0699568177 -0.0022337817 0.0648943970 -0.1101156560 0.0214588268 0.0457487998 0.0047360423 -0.0399095973 0.0100361315 -0.0537345912 -0.0392499656 -0.0450977282 0.0001001140 0.0081845588 -0.0004225043 0.1863194787 -0.0113794976 0.0203027662 -0.1453546199 0.0013079175 -0.0360719870 0.0733896392 -0.1549332841 0.0298629930 -0.0718170563 0.0379508031 -0.0085685099 -0.1551694894 -0.0061582905 0.1224146968 0.0168092607 -0.0382190315 -0.0488970676 -0.0051090671 -0.0009611709 -0.0262349717 -0.0032463548 0.0167216181 0.0084578930 -0.1416368853 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               <bondArray>
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                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
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                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
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               </bondArray>
               <formula concise="C19H7Li3N3S5">
                  <atomArray count="19 7 3 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">451.3713999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S5.3Li/c23-16-8-2-1-7-5-6-20-17-11(7)12(8)15-13-9(19(24)22-18(15)21-17)3-4-10(14(13)16)26-27-25;;;/h1-6,22H;;;/q-2;;;+2/rC19H7Li3N3S5/c26-18-9-3-4-10-14-13(9)15-12-8(16(14)28-21-30-22(28)29(10)27-30)2-1-7-5-6-24-19(11(7)12)25(20-24)17(15)23-18/h1-6,23H">
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               </formula>
            </molecule>
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                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">461</array>
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                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">461</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">116</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">1467</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">628</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">5159.47</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">1352.97</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3120.90</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.029236</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.028640</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.000596</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2902.1395407752434</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2902.1404464902</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1049124823</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1058181972</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 17-19,26,27,30,35 28,29,31,32,34 33,36,37</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.79330998</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">231.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-231.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">1.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">506.556846 -511.479151 -4.922306 -776.319806 781.105747 4.785941 -267.569262 267.779838 0.210575</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">17.4584</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-150.497192</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">101.807998</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">9228.667910 -9330.394524 -101.726615 7308.473190 -7504.831280 -196.358091 731.145697 -884.552568 -153.406871 -1931.843760 1953.304598 21.460839 -1242.227707 1268.016365 25.788658 921.398542 -930.574868 -9.176326</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">0.173296500202</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.25202435486200003</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.70158</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.25296893676599996</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-2901.966244274798</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">1-116</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">1-115</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
