<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:t="http://www.iochem-bd.org/dictionary/turbomole/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="turbomole.job.last">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">ChemShell job</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="t:atoms">
                  <list cmlx:templateRef="atoms">
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1,3-6,9-17</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">2,8</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">7,18-21,26</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">22-25</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">27-28</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">uhf</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">cam-b3lyp</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m4</scalar>
               </parameter>
               <parameter dictRef="t:ri">
                  <scalar dataType="xsd:string">rij</scalar>
               </parameter>
               <parameter dictRef="t:basis">
                  <list id="turbomole.basis">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">c n h s li</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="5">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="5">6s3p3d1f 6s3p3d1f 3s2p 6s6p3d1f 5s4p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.42851484"
                        y3="-3.14455764"
                        z3="0.007207"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.58279171"
                        y3="-2.54757871"
                        z3="0.08069599"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.18060698"
                        y3="-2.47593072"
                        z3="-0.11154999"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.57908371"
                        y3="-1.20107086"
                        z3="0.028075"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.18259998"
                        y3="-1.06935588"
                        z3="-0.20995998"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.43434384"
                        y3="-0.43257995"
                        z3="-0.14505398"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.43518884"
                        y3="-4.22910052"
                        z3="0.05479299"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.76977357"
                        y3="-0.57189594"
                        z3="0.16209598"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.54555082"
                        y3="0.97923289"
                        z3="-0.21721998"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.94947455"
                        y3="0.78354291"
                        z3="0.14515098"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.79263068"
                        y3="1.55856382"
                        z3="-0.06954799"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.02060788"
                        y3="-0.31293296"
                        z3="-0.32338896"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.8714139"
                        y3="1.11361287"
                        z3="-0.63554493"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.35829896"
                        y3="1.70356081"
                        z3="-0.51225994"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.03853688"
                        y3="-3.15988464"
                        z3="-0.09599599"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.20284875"
                        y3="-2.43542872"
                        z3="-0.06098599"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.20991975"
                        y3="-1.02988888"
                        z3="-0.12394099"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.06112788"
                        y3="-4.24067652"
                        z3="-0.04446499"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.14649264"
                        y3="-2.95108067"
                        z3="0.05921499"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.45056095"
                        y3="2.76109169"
                        z3="-0.72535492"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.90551467"
                        y3="2.6323887"
                        z3="-0.11470199"/>
                  <atom elementType="S"
                        id="a22"
                        x3="2.12780776"
                        y3="2.11612076"
                        z3="-1.34086785"/>
                  <atom elementType="S"
                        id="a23"
                        x3="3.81931057"
                        y3="-0.34314896"
                        z3="0.19110698"/>
                  <atom elementType="S"
                        id="a24"
                        x3="3.61728659"
                        y3="0.95659589"
                        z3="1.7861948"/>
                  <atom elementType="S"
                        id="a25"
                        x3="-5.49200638"
                        y3="1.41789784"
                        z3="0.38192396"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.58825148"
                        y3="-1.15026487"
                        z3="0.30571297"/>
                  <atom elementType="Li"
                        id="a27"
                        x3="2.92304267"
                        y3="2.93460567"
                        z3="0.72956592"/>
                  <atom elementType="Li"
                        id="a28"
                        x3="4.12941453"
                        y3="0.97708989"
                        z3="-1.7942928"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
               </bondArray>
               <formula concise="C14H6Li2N2S4">
                  <atomArray count="14 6 2 2 4" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">338.3051999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H7N2S4.2Li/c17-8-3-7-4-10(18)16-14-12(7)11-6(5-15-14)1-2-9(20-19)13(8)11;;/h1-5,16,19H;;/q;;+1/p-1/rC14H6Li2N2S4/c19-10-4-7-3-9-13-8(22-16-21(9)15-20-22)2-1-6-5-17-14(18-10)12(7)11(6)13/h1-5,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:15,16,14,11,1,3,9,13,17,10,5,6,12,4,2,8,22,25,24,23;28;27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1;;/rA:28nC3N2C3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHS3S3SS1HLi2Li2/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13;s17;s23;s10;s8;s22s24;s22s23;/rC:-1.4285,-3.1446,.0072;-2.5828,-2.5476,.0807;-.1806,-2.4759,-.1115;-2.5791,-1.2011,.0281;-.1826,-1.0694,-.21;-1.4343,-.4326,-.1451;-1.4352,-4.2291,.0548;-3.7698,-.5719,.1621;-1.5456,.9792,-.2172;-3.9495,.7835,.1452;-2.7926,1.5586,-.0695;1.0206,-.3129,-.3234;.8714,1.1136,-.6355;-.3583,1.7036,-.5123;1.0385,-3.1599,-.096;2.2028,-2.4354,-.061;2.2099,-1.0299,-.1239;1.0611,-4.2407,-.0445;3.1465,-2.9511,.0592;-.4506,2.7611,-.7254;-2.9055,2.6324,-.1147;2.1278,2.1161,-1.3409;3.8193,-.3431,.1911;3.6173,.9566,1.7862;-5.492,1.4179,.3819;-4.5883,-1.1503,.3057;2.923,2.9346,.7296;4.1294,.9771,-1.7943;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,27,28,2,8,25,24,22,23/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1,21.3,22.3</scalar>
               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">c n h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">14 2 6 4 2</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">52 52 11 72 23</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">37 37 9 46 17</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[6s3p3d1f|12s6p3d1f] [6s3p3d1f|12s6p3d1f] [3s2p|5s2p] [6s6p3d1f|15s10p4d1f] [5s4p|11s4p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="237" startLine="237">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.00027319</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00208497</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00148490</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.06484551</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.06145013</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00417254</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   583 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-08-03T15:28:29.962</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2254.660842883</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.42851484"
                        y3="-3.14455764"
                        z3="0.007207"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.58279171"
                        y3="-2.54757871"
                        z3="0.08069599"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.18060698"
                        y3="-2.47593072"
                        z3="-0.11154999"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.57908371"
                        y3="-1.20107086"
                        z3="0.028075"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.18259998"
                        y3="-1.06935588"
                        z3="-0.20995998"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.43434384"
                        y3="-0.43257995"
                        z3="-0.14505398"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.43518884"
                        y3="-4.22910052"
                        z3="0.05479299"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.76977357"
                        y3="-0.57189594"
                        z3="0.16209598"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.54555082"
                        y3="0.97923289"
                        z3="-0.21721998"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.94947455"
                        y3="0.78354291"
                        z3="0.14515098"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.79263068"
                        y3="1.55856382"
                        z3="-0.06954799"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.02060788"
                        y3="-0.31293296"
                        z3="-0.32338897"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.8714139"
                        y3="1.11361287"
                        z3="-0.63554493"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.35829896"
                        y3="1.7035608"
                        z3="-0.51225994"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.03853688"
                        y3="-3.15988464"
                        z3="-0.09599599"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.20284875"
                        y3="-2.43542872"
                        z3="-0.06098599"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.20991975"
                        y3="-1.02988888"
                        z3="-0.12394098"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.06112788"
                        y3="-4.24067652"
                        z3="-0.044465"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.14649264"
                        y3="-2.95108066"
                        z3="0.05921499"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.45056095"
                        y3="2.76109169"
                        z3="-0.72535492"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.90551467"
                        y3="2.6323887"
                        z3="-0.11470199"/>
                  <atom elementType="S"
                        id="a22"
                        x3="2.12780776"
                        y3="2.11612076"
                        z3="-1.34086785"/>
                  <atom elementType="S"
                        id="a23"
                        x3="3.81931057"
                        y3="-0.34314896"
                        z3="0.19110698"/>
                  <atom elementType="S"
                        id="a24"
                        x3="3.61728659"
                        y3="0.95659589"
                        z3="1.7861948"/>
                  <atom elementType="S"
                        id="a25"
                        x3="-5.49200638"
                        y3="1.41789784"
                        z3="0.38192396"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.58825148"
                        y3="-1.15026487"
                        z3="0.30571297"/>
                  <atom elementType="Li"
                        id="a27"
                        x3="2.92304267"
                        y3="2.93460567"
                        z3="0.72956592"/>
                  <atom elementType="Li"
                        id="a28"
                        x3="4.12941453"
                        y3="0.97708989"
                        z3="-1.79429279"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
               </bondArray>
               <formula concise="C14H6Li2N2S4">
                  <atomArray count="14 6 2 2 4" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">338.3051999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H7N2S4.2Li/c17-8-3-7-4-10(18)16-14-12(7)11-6(5-15-14)1-2-9(20-19)13(8)11;;/h1-5,16,19H;;/q;;+1/p-1/rC14H6Li2N2S4/c19-10-4-7-3-9-13-8(22-16-21(9)15-20-22)2-1-6-5-17-14(18-10)12(7)11(6)13/h1-5,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:15,16,14,11,1,3,9,13,17,10,5,6,12,4,2,8,22,25,24,23;28;27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1;;/rA:28nC3N2C3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHS3S3SS1HLi2Li2/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13;s17;s23;s10;s8;s22s24;s22s23;/rC:-1.4285,-3.1446,.0072;-2.5828,-2.5476,.0807;-.1806,-2.4759,-.1115;-2.5791,-1.2011,.0281;-.1826,-1.0694,-.21;-1.4343,-.4326,-.1451;-1.4352,-4.2291,.0548;-3.7698,-.5719,.1621;-1.5456,.9792,-.2172;-3.9495,.7835,.1452;-2.7926,1.5586,-.0695;1.0206,-.3129,-.3234;.8714,1.1136,-.6355;-.3583,1.7036,-.5123;1.0385,-3.1599,-.096;2.2028,-2.4354,-.061;2.2099,-1.0299,-.1239;1.0611,-4.2407,-.0445;3.1465,-2.9511,.0592;-.4506,2.7611,-.7254;-2.9055,2.6324,-.1147;2.1278,2.1161,-1.3409;3.8193,-.3431,.1911;3.6173,.9566,1.7862;-5.492,1.4179,.3819;-4.5883,-1.1503,.3057;2.923,2.9346,.7296;4.1294,.9771,-1.7943;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,27,28,2,8,25,24,22,23/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1,21.3,22.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">864</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">87</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">864</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">87</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">1117</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">508</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">5150.10</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">1093.55</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2413.99</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.052346</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.050477</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.001869</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2254.6608428826180</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2254.6656035341</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.0987966725</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1035573240</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">c n h s li</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="5">2.00 1.83 1.30 2.16 1.57</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="5">1,3-6,9-17 2,8 7,18-21,26 22-25 27,28</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">174.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-174.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-11.283119 18.529070 7.245950 -10.692323 10.275881 -0.416441 0.726022 -3.414258 -2.688236</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">19.6725</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-115.314500</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">77.680923</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">5569.458112 -5710.719265 -141.261153 1861.518619 -1950.375510 -88.856891 359.117705 -474.943161 -115.825456 12.727458 16.845292 29.572750 25.681259 -46.713685 -21.032426 -63.722109 66.512082 2.789973</array>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">alpha</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-87</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">1-87</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
