<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <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:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286412</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.11113"
                        y3="-1.67912"
                        z3="2.22681"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.78659"
                        y3="0.65475"
                        z3="1.85641"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-6.25446"
                        y3="0.36662"
                        z3="-1.44063"/>
                  <atom elementType="O"
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                        x3="0.75434"
                        y3="0.01632"
                        z3="0.25549"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-6.45574"
                        y3="-1.13796"
                        z3="0.9077"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.66534"
                        y3="0.43167"
                        z3="3.46515"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.73489"
                        y3="1.82235"
                        z3="1.2184"/>
                  <atom elementType="N"
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                        x3="6.38132"
                        y3="-0.23835"
                        z3="-0.48788"/>
                  <atom elementType="N"
                        id="a9"
                        x3="8.59842"
                        y3="0.84609"
                        z3="-0.37036"/>
                  <atom elementType="N"
                        id="a10"
                        x3="8.35809"
                        y3="-1.5122"
                        z3="-0.99779"/>
                  <atom elementType="N"
                        id="a11"
                        x3="6.27142"
                        y3="-2.52531"
                        z3="-1.18587"/>
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                        x3="10.37814"
                        y3="-0.37555"
                        z3="-1.29467"/>
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                        z3="-0.86885"/>
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                        x3="4.30597"
                        y3="-0.88166"
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                        y3="0.57894"
                        z3="-1.24135"/>
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                        y3="-0.00572"
                        z3="-0.01464"/>
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                        x3="-2.60931"
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                        z3="-0.7071"/>
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                        z3="-0.1654"/>
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                        z3="1.8518"/>
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                        x3="-7.56361"
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                        z3="0.14035"/>
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                        id="a32"
                        x3="-7.48613"
                        y3="-0.22185"
                        z3="-1.09468"/>
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                        x3="-8.83777"
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                        z3="0.50353"/>
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                        x3="-8.56712"
                        y3="-0.0849"
                        z3="-1.97366"/>
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                        x3="-9.93361"
                        y3="-1.34847"
                        z3="-0.36615"/>
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                        x3="-9.80212"
                        y3="-0.66293"
                        z3="-1.60097"/>
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                        y3="0.95437"
                        z3="2.28085"/>
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                        z3="2.26253"/>
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                        id="a39"
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                        y3="-0.73504"
                        z3="1.76957"/>
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                        z3="0.68339"/>
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                        x3="6.48867"
                        y3="2.50733"
                        z3="-0.80494"/>
                  <atom elementType="H"
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                        x3="5.71949"
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                        z3="0.80532"/>
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                        y3="-1.47205"
                        z3="1.42428"/>
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                        y3="1.09361"
                        z3="-2.07262"/>
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                        z3="-1.78227"/>
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                        id="a46"
                        x3="6.77793"
                        y3="-3.32832"
                        z3="-1.54594"/>
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                        y3="-2.55268"
                        z3="-1.07107"/>
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                        y3="1.86639"
                        z3="-0.6206"/>
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                        z3="-1.62744"/>
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                        y3="-1.23209"
                        z3="-1.73227"/>
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                        id="a51"
                        x3="10.97395"
                        y3="0.43958"
                        z3="-1.21289"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.45239"
                        y3="1.73713"
                        z3="-1.69834"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.87567"
                        y3="-0.25897"
                        z3="1.82325"/>
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                        id="a54"
                        x3="-4.77022"
                        y3="1.68003"
                        z3="-0.70825"/>
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                        id="a55"
                        x3="-3.20113"
                        y3="-0.29304"
                        z3="2.83909"/>
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                        id="a56"
                        x3="-8.92004"
                        y3="-1.99354"
                        z3="1.45967"/>
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                        id="a57"
                        x3="-8.44519"
                        y3="0.46152"
                        z3="-2.91223"/>
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                        id="a58"
                        x3="-10.89874"
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                        id="a59"
                        x3="-10.66325"
                        y3="-0.56714"
                        z3="-2.26867"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a50" order="S"/>
                  <bond atomRefs2="a12 a51" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
               </bondArray>
               <formula concise="C24H23ClFN5O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">508.80430319999965</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H19ClN5O3S.C6H4FO/c1-18(2)23-16(20)22-17(21)24(18)12-5-8-15(14(19)9-12)27-10-11-3-6-13(7-4-11)28(25)26;7-5-3-1-2-4-6(5)8/h3-9H,10,20-21H2,1-2H3;1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,27,28,20,29,30,23,19,24,25,16,26,22,21,18,17,13,1,12,11,10,9,8,6,7,4,2;36,35,34,33,32,31,3,5/E:(1,2)(3,4)(6,7)(25,26);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.2,25.1,26.1,28.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1/rA:59ClS3FOO1O1O1NN2N2NNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;;;;;;s8s9;s13;s13;s8;s8s10s11;s9s10s12;s16;s16;s4;s1s19s21;s20s21;s4;s24;s2;s25;s25;s26s27;s26s28;s5;s3s31;s31;s32;s33;s34s35;s14;s14;s14;s15;s15;s15;s19;s20;s23;s11;s11;s24;s24;s12;s12;s27;s28;s29;s30;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3623.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000286412.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000286412</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">35 32 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">3 0 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 2 2 2 3 3 4 4 5 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 19 19 20 20 21 21 23 24 24 24 25 25 26 26 27 27 28 28 29 30 31 31 32 33 33 34 34 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">22 5 6 7 26 32 54 21 24 31 13 16 17 13 18 17 18 17 46 47 18 50 51 14 15 37 38 39 40 41 42 19 20 22 43 23 44 22 23 45 25 48 49 27 28 29 30 29 52 30 53 54 55 32 33 34 35 56 36 57 36 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.8224 2.1358 1.6287 1.6339 1.8801 1.4082 2.1129 1.3941 1.4605 1.363 1.5565 1.4373 1.3941 1.4626 1.329 1.3415 1.4157 1.3804 1.0154 1.0133 1.3814 1.013 1.013 1.559 1.54 1.1028 1.1029 1.1041 1.1015 1.1015 1.1011 1.4253 1.4162 1.3981 1.0934 1.409 1.093 1.4166 1.4165 1.0924 1.5188 1.1115 1.1104 1.418 1.4143 1.4035 1.4001 1.4101 1.0957 1.4114 1.0932 1.0943 1.0942 1.4276 1.4282 1.4 1.404 1.0947 1.4136 1.0929 1.4185 1.094 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">5 5 5 6 6 7 32 21 2 13 13 16 13 17 17 17 46 18 18 50 8 8 8 9 9 14 13 13 13 37 37 38 13 13 13 40 40 41 8 8 19 8 8 10 9 9 10 16 16 22 16 16 23 4 4 22 1 1 19 20 20 21 4 4 4 25 25 48 24 24 27 2 2 29 25 25 29 25 25 30 26 26 27 26 26 28 5 5 32 3 3 31 31 31 35 32 32 36 33 33 36 34 34 35 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 2 2 2 2 3 4 5 8 8 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">6 7 26 7 26 26 54 24 31 16 17 17 18 18 46 47 47 50 51 51 9 14 15 14 15 15 37 38 39 38 39 39 40 41 42 41 42 42 19 20 20 10 11 11 10 12 12 22 43 43 23 44 44 22 23 23 19 21 21 21 45 45 25 48 49 48 49 49 27 28 28 29 30 30 29 52 52 30 53 53 27 54 54 28 55 55 32 33 33 31 34 34 35 56 56 36 57 57 36 58 58 35 59 59 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">110.3112 104.1539 97.4531 121.7891 109.2313 111.0456 142.0939 119.1594 112.2708 120.4435 114.5188 121.1535 115.9475 115.4026 116.4409 122.6122 120.9469 118.8709 119.0267 122.0482 109.8148 107.8063 110.4683 110.1038 108.1986 110.4522 109.1021 111.3608 110.7188 108.4669 107.9053 109.1954 107.1306 110.6002 112.3577 107.6825 108.8807 110.0235 120.3226 120.9226 118.7378 123.185 119.2479 117.5119 126.5794 120.0691 113.3152 119.5606 120.3602 120.0707 121.0855 118.952 119.9614 116.1661 125.6868 118.1469 118.9349 118.9193 122.1402 120.3148 119.2299 120.4517 107.2615 109.6201 109.8936 110.4821 111.0407 108.5334 119.1106 120.764 120.1166 118.0877 117.5247 124.3844 120.6445 120.2563 119.0967 120.2735 119.2727 120.4533 117.0544 121.062 121.8829 117.5226 120.9391 121.5373 121.1716 121.7403 117.0373 117.9298 118.7008 123.3692 120.4863 117.9537 121.5317 117.9736 120.1314 121.8936 120.5076 119.7331 119.7567 120.5393 119.409 120.0474 119.5426</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="148">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">6 7 26 5 5 6 6 7 7 54 54 32 24 24 21 21 21 2 2 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 18 13 13 18 18 17 17 46 46 47 47 50 50 51 51 8 8 8 9 9 9 15 15 15 8 8 8 9 9 9 14 14 14 8 8 20 20 8 8 19 19 16 16 43 43 16 16 44 44 4 4 23 23 4 4 22 22 4 4 48 48 49 49 24 24 28 28 24 24 27 27 2 2 30 30 2 2 29 29 25 25 52 52 25 25 53 53 26 27 5 5 33 33 5 5 32 32 3 3 31 31 31 31 56 56 32 32 57 57 33 33 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">5 5 5 26 26 26 26 26 26 32 32 54 21 21 24 24 24 31 31 13 13 13 13 13 13 16 16 16 16 17 17 17 17 13 13 13 18 18 17 17 18 18 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 54 54 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="148">31 31 31 29 30 29 30 29 30 31 34 29 22 23 25 48 49 32 33 9 14 15 9 14 15 19 20 19 20 10 11 10 11 8 14 15 10 12 8 11 9 12 8 10 8 10 9 10 9 10 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 22 43 22 43 23 44 23 44 1 21 1 21 21 45 21 45 1 19 1 19 20 45 20 45 27 28 27 28 27 28 29 52 29 52 30 53 30 53 27 54 27 54 28 55 28 55 26 54 26 54 26 55 26 55 3 3 3 34 3 34 35 56 35 56 36 57 36 57 36 58 36 58 35 59 35 59 34 59 34 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="148">125.6284 -6.6434 -120.6286 84.3932 -94.9817 -160.9991 19.626 -23.9419 156.6833 -53.7041 126.4699 92.2424 179.1825 -0.9867 -174.887 -54.902 64.2982 71.7875 -110.8831 -159.9765 80.059 -40.713 41.9584 -78.0061 161.2219 -87.1447 91.3392 69.4556 -112.0604 -21.4224 161.3467 -179.3163 3.4528 -36.7574 81.7985 -157.4029 11.4703 -170.8732 -5.8294 171.4465 12.4346 -165.357 174.1016 -3.2855 -5.8741 176.7388 -174.3566 3.5943 3.0217 -179.0274 176.5212 -63.7834 57.9108 56.7393 176.4347 -61.871 -62.6967 56.9987 178.6929 -173.8431 -56.7518 66.6241 -53.6055 63.4858 -173.1383 66.9762 -175.9325 -52.5566 178.0732 -0.8734 -0.4436 -179.3901 -177.3896 2.9953 1.118 -178.4972 -179.8071 -0.6771 -0.8575 178.2725 -0.6824 -179.9879 178.9289 -0.3766 0.0853 -179.0449 -179.759 1.1109 179.7484 -0.9546 -0.4237 178.8732 -171.8986 9.1769 68.6678 -110.2567 -51.812 129.2634 -178.8627 1.7192 0.069 -179.3492 178.494 -1.772 -0.4198 179.3142 179.9454 -0.3742 -0.7264 178.9541 179.7229 -0.6311 0.3912 -179.9628 0.4766 -179.201 179.9015 0.2238 0.1995 -179.4443 -179.5313 0.8249 -68.6415 111.0233 -5.5281 174.2891 177.0217 -3.1611 -173.9994 4.0945 3.4352 -178.4708 -178.9837 0.5874 1.2004 -179.2284 -1.8819 178.7017 -179.9065 0.6771 0.5406 179.7936 -179.0226 0.2304 -0.1875 -179.4358 179.2287 -0.0195</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="148">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">326</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 36585 NPrTT= 185959 LenC2= 22424 LenP2D= 66513.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 422 RedAO= T EigKep= 4.39D-04 NBF= 422</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 422</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 20 out of a maximum of 326</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
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                     <array cmlx:templateRef="junk"
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                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.31842900D-08.</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="316">3.43278 3.89865 3.06695 3.07336 3.54209 2.65400 4.74572 2.63452 2.76815 2.59177 2.93240 2.71596 2.63038 2.77516 2.50854 2.52817 2.67020 2.60926 1.92145 1.91993 2.61506 1.91847 1.91909 2.93846 2.91095 2.08560 2.08933 2.08772 2.08292 2.08467 2.08605 2.68939 2.67481 2.65011 2.06685 2.66508 2.06750 2.68359 2.68016 2.06662 2.86896 2.09859 2.09815 2.68173 2.67445 2.65515 2.65086 2.66272 2.07230 2.67045 2.06480 2.06677 2.06808 2.69849 2.69451 2.64632 2.65955 2.06873 2.67373 2.06696 2.68113 2.06829 2.06888 1.92018 1.83542 1.72064 2.11397 1.90242 1.92936 2.30005 2.06172 1.97390 2.11830 2.03682 2.11636 2.04462 2.00836 2.03528 2.13466 2.11142 2.07472 2.08069 2.12657 1.92867 1.88911 1.90694 1.91653 1.88851 1.93432 1.90051 1.94741 1.92555 1.89237 1.88727 1.90943 1.87761 1.92639 1.96074 1.88257 1.90112 1.91332 2.10412 2.10406 2.07500 2.16033 2.06438 2.05810 2.22226 2.08946 1.97116 2.09390 2.09483 2.09445 2.10924 2.07405 2.09989 2.03651 2.18102 2.06564 2.08297 2.07999 2.12022 2.10232 2.08017 2.10069 1.89086 1.91461 1.91609 1.92663 1.92578 1.88998 2.06721 2.12100 2.09498 2.05774 2.06061 2.16484 2.10743 2.09902 2.07671 2.09816 2.08210 2.10292 2.04631 2.11234 2.12454 2.05460 2.10579 2.12272 2.11708 2.11470 2.05066 2.06680 2.07392 2.14235 2.10460 2.05421 2.12425 2.06692 2.09129 2.12496 2.09791 2.09271 2.09255 2.10349 2.08348 2.09621 2.28882 1.96475 -0.33844 -2.33017 1.35531 -1.78729 -2.92569 0.21490 -0.56140 2.57919 -0.71625 2.44101 1.27847 -3.14140 -0.00502 3.13735 -1.04160 1.03327 1.44393 -1.74012 -2.71928 1.46467 -0.64329 0.58422 -1.51501 2.66021 -1.44978 1.69402 1.52253 -1.61685 -0.27652 2.89503 3.02679 -0.08485 -0.52111 1.56162 -2.60825 0.16010 -3.01045 -0.11936 2.99237 0.19812 -2.91616 3.06636 -0.04705 -0.13962 3.03016 -3.04911 0.06749 0.04064 -3.12596 3.07221 -1.12285 1.00355 0.96541 3.05354 -1.10325 -1.12012 0.96802 3.09442 -3.09457 -1.04476 1.09645 -0.99381 1.05600 -3.08597 1.10845 -3.12493 -0.98371 3.13453 -0.00877 -0.00923 3.13066 -3.13448 0.00411 0.00928 -3.13532 3.14156 0.00317 0.00167 -3.13672 -0.00319 3.13776 3.14146 -0.00078 0.00133 3.13972 -3.13541 0.00298 -3.13928 0.00296 -0.00298 3.13926 -3.10274 0.04158 1.08371 -2.05516 -1.00468 2.13963 3.14098 0.00640 -0.00330 -3.13787 3.14108 -0.00383 0.00225 3.14053 3.12867 -0.01411 -0.01185 3.12856 -3.12961 -0.00115 0.01091 3.13937 0.00771 -3.13269 -3.14081 0.00198 -0.00575 -3.13408 3.13920 0.01087 -1.10234 2.03801 -0.05331 3.07197 3.12923 -0.02867 -3.06766 0.05724 0.03304 -3.12525 3.13728 -0.01010 0.01206 -3.13532 -0.02172 3.12623 3.13724 0.00201 0.00068 3.13701 -3.13501 0.00132 0.00427 -3.13203 3.13950 0.00320</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000030 0.000006 0.008003 0.001424</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.292629e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 2 2 2 3 3 4 4 5 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 19 19 20 20 21 21 23 24 24 24 25 25 26 26 27 27 28 28 29 30 31 31 32 33 33 34 34 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">22 5 6 7 26 32 54 21 24 31 13 16 17 13 18 17 18 17 46 47 18 50 51 14 15 37 38 39 40 41 42 19 20 22 43 23 44 22 23 45 25 48 49 27 28 29 30 29 52 30 53 54 55 32 33 34 35 56 36 57 36 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.8166 2.0632 1.6229 1.6263 1.8744 1.4044 2.5123 1.3941 1.4648 1.3715 1.5518 1.4372 1.392 1.4685 1.3275 1.3379 1.413 1.3808 1.0168 1.016 1.3838 1.0152 1.0155 1.555 1.5404 1.1037 1.1056 1.1048 1.1022 1.1032 1.1039 1.4232 1.4154 1.4024 1.0937 1.4103 1.0941 1.4201 1.4183 1.0936 1.5182 1.1105 1.1103 1.4191 1.4153 1.4051 1.4028 1.409 1.0966 1.4132 1.0926 1.0937 1.0944 1.428 1.4259 1.4004 1.4074 1.0947 1.4149 1.0938 1.4188 1.0945 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">5 5 5 6 6 7 32 21 2 13 13 16 13 17 17 17 46 18 18 50 8 8 8 9 9 14 13 13 13 37 37 38 13 13 13 40 40 41 8 8 19 8 8 10 9 9 10 16 16 22 16 16 23 4 4 22 1 1 19 20 20 21 4 4 4 25 25 48 24 24 27 2 2 29 25 25 29 25 25 30 26 26 27 26 26 28 5 5 32 3 3 31 31 31 35 32 32 36 33 33 36 34 34 35 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 2 2 2 2 3 4 5 8 8 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">6 7 26 7 26 26 54 24 31 16 17 17 18 18 46 47 47 50 51 51 9 14 15 14 15 15 37 38 39 38 39 39 40 41 42 41 42 42 19 20 20 10 11 11 10 12 12 22 43 43 23 44 44 22 23 23 19 21 21 21 45 45 25 48 49 48 49 49 27 28 28 29 30 30 29 52 52 30 53 53 27 54 54 28 55 55 32 33 33 31 34 34 35 56 56 36 57 57 36 58 58 35 59 59 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">109.9908 105.1818 98.594 121.1241 109.0049 110.5369 131.7832 118.1263 113.0928 121.3657 116.6898 121.2608 117.1435 115.0698 116.6137 122.3087 120.9761 118.8718 119.2175 121.842 110.4982 108.2385 109.2527 109.8179 108.2069 110.8296 108.8871 111.5786 110.3279 108.4247 108.1324 109.4044 107.5787 110.374 112.3426 107.8623 108.9282 109.6236 120.564 120.5483 118.8876 123.7761 118.2803 117.9221 127.3243 119.72 112.9375 119.9699 120.0282 120.0019 120.8524 118.8318 120.3156 116.6872 124.9627 118.3494 119.3437 119.172 121.484 120.4544 119.184 120.3616 108.3355 109.6971 109.7918 110.3887 110.3364 108.2866 118.4424 121.5224 120.0349 117.9015 118.0617 124.0368 120.7468 120.2644 118.9876 120.2151 119.2955 120.4891 117.2438 121.0276 121.7286 117.7193 120.6541 121.6222 121.3061 121.1584 117.4928 118.4165 118.8279 122.7493 120.5848 117.6948 121.7132 118.4263 119.816 121.7568 120.2018 119.9043 119.893 120.52 119.3779 120.1014 131.0767</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="147">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">6 7 26 5 5 6 6 7 7 54 54 32 24 24 21 21 21 2 2 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 18 13 13 18 18 17 17 46 46 47 47 50 50 51 51 8 8 8 9 9 9 15 15 15 8 8 8 9 9 9 14 14 14 8 8 20 20 8 8 19 19 16 16 43 43 16 16 44 44 4 4 23 23 4 4 22 22 4 4 48 48 49 49 24 24 28 28 24 24 27 27 2 2 30 30 2 2 29 29 25 25 52 52 25 25 53 53 26 27 5 5 33 33 5 5 32 32 3 3 31 31 31 31 56 56 32 32 57 57 33 33 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">5 5 5 26 26 26 26 26 26 32 32 54 21 21 24 24 24 31 31 13 13 13 13 13 13 16 16 16 16 17 17 17 17 13 13 13 18 18 17 17 18 18 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 54 54 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">31 31 31 29 30 29 30 29 30 31 34 29 22 23 25 48 49 32 33 9 14 15 9 14 15 19 20 19 20 10 11 10 11 8 14 15 10 12 8 11 9 12 8 10 8 10 9 10 9 10 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 22 43 22 43 23 44 23 44 1 21 1 21 21 45 21 45 1 19 1 19 20 45 20 45 27 28 27 28 27 28 29 52 29 52 30 53 30 53 27 54 27 54 28 55 28 55 26 54 26 54 26 55 26 55 3 3 3 34 3 34 35 56 35 56 36 57 36 57 36 58 36 58 35 59 35 59 34 59 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">112.5898 -19.3724 -133.4914 77.7027 -102.3513 -167.6056 12.3404 -32.1405 147.8054 -41.0849 139.8072 73.3227 -180.085 -0.4055 179.8413 -59.5965 59.2864 82.7169 -99.7189 -155.8364 83.8795 -36.8958 33.5258 -86.7583 152.4664 -83.0945 97.0301 87.1161 -92.7594 -15.8839 165.8414 173.4678 -4.8069 -29.8955 89.4378 -149.4691 9.183 -172.4813 -6.8279 171.4526 11.3585 -167.072 175.657 -2.72 -7.9751 173.6479 -174.6957 3.8672 2.3452 -179.0919 176.0429 -64.3184 57.5196 55.3348 174.9735 -63.1885 -64.1669 55.4718 177.3098 -177.318 -59.8738 62.8075 -56.9634 60.4808 -176.8378 63.5005 -179.0553 -56.374 179.5969 -0.497 -0.5256 179.3805 -179.5941 0.2394 0.5284 -179.6381 179.9995 0.1806 0.0933 -179.7255 -0.1813 179.7914 179.9877 -0.0397 0.0521 179.8712 -179.6495 0.1696 -179.8445 0.1832 -0.1699 179.8578 -177.6534 2.514 62.2155 -117.6171 -57.4376 122.7297 179.9808 0.3837 -0.184 -179.781 179.9586 -0.24 0.1286 179.93 179.2631 -0.8049 -0.6794 179.2527 -179.3126 -0.0676 0.6298 179.8748 0.4372 -179.4944 -179.9607 0.1077 -0.3334 -179.5707 179.8676 0.6303 -63.1727 116.7563 -3.0572 176.0136 179.2925 -1.6367 -175.7631 3.2797 1.8908 -179.0663 179.7539 -0.5776 0.6868 -179.6447 -1.2482 179.1182 179.748 0.1144 0.0371 179.7388 -179.6246 0.077 0.2499 -179.4496 179.8836</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.111127"
                                 y3="-1.679123"
                                 z3="2.226808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.786585"
                                 y3="0.654753"
                                 z3="1.856408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-6.254462"
                                 y3="0.36662"
                                 z3="-1.440632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.754338"
                                 y3="0.01632"
                                 z3="0.255486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.455739"
                                 y3="-1.137956"
                                 z3="0.907697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.665344"
                                 y3="0.431673"
                                 z3="3.465149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.734892"
                                 y3="1.822352"
                                 z3="1.218402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="6.38132"
                                 y3="-0.238351"
                                 z3="-0.487879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="8.598424"
                                 y3="0.84609"
                                 z3="-0.370361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="8.358086"
                                 y3="-1.512199"
                                 z3="-0.997792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="6.271418"
                                 y3="-2.525307"
                                 z3="-1.185868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="10.378143"
                                 y3="-0.375551"
                                 z3="-1.29467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.28486"
                                 y3="0.778004"
                                 z3="0.269304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.430242"
                                 y3="0.282893"
                                 z3="1.740386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.65938"
                                 y3="2.184819"
                                 z3="0.234342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.951694"
                                 y3="-0.186051"
                                 z3="-0.349162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.026415"
                                 y3="-1.414006"
                                 z3="-0.868854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="9.074002"
                                 y3="-0.30036"
                                 z3="-0.845373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.305966"
                                 y3="-0.881657"
                                 z3="0.714182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.161435"
                                 y3="0.578944"
                                 z3="-1.241345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.12186"
                                 y3="-0.005721"
                                 z3="-0.014637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.918476"
                                 y3="-0.787022"
                                 z3="0.858087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.765605"
                                 y3="0.676592"
                                 z3="-1.07603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.125756"
                                 y3="0.815807"
                                 z3="-0.592629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.517252"
                                 y3="0.749037"
                                 z3="0.012317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.063403"
                                 y3="0.699334"
                                 z3="1.105786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.609307"
                                 y3="1.297402"
                                 z3="-0.707104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.725466"
                                 y3="0.169834"
                                 z3="1.28564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.911037"
                                 y3="1.274391"
                                 z3="-0.165402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.018082"
                                 y3="0.141714"
                                 z3="1.851798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.563609"
                                 y3="-0.933778"
                                 z3="0.140354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.486131"
                                 y3="-0.221848"
                                 z3="-1.094678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-8.837766"
                                 y3="-1.466927"
                                 z3="0.50353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-8.567118"
                                 y3="-0.084898"
                                 z3="-1.973661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-9.933611"
                                 y3="-1.348465"
                                 z3="-0.366149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-9.802117"
                                 y3="-0.662927"
                                 z3="-1.600969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.118105"
                                 y3="0.954374"
                                 z3="2.280851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.458723"
                                 y3="0.284078"
                                 z3="2.26253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.856803"
                                 y3="-0.735041"
                                 z3="1.769569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.390042"
                                 y3="2.875988"
                                 z3="0.683394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.488669"
                                 y3="2.50733"
                                 z3="-0.804942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.719488"
                                 y3="2.23962"
                                 z3="0.805319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.891431"
                                 y3="-1.472051"
                                 z3="1.424279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.649969"
                                 y3="1.093608"
                                 z3="-2.072617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.185335"
                                 y3="1.274875"
                                 z3="-1.782274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.777928"
                                 y3="-3.328317"
                                 z3="-1.545939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.265064"
                                 y3="-2.552683"
                                 z3="-1.071072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.236189"
                                 y3="1.866387"
                                 z3="-0.620604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.121204"
                                 y3="0.413275"
                                 z3="-1.627436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="10.696118"
                                 y3="-1.232089"
                                 z3="-1.73227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="10.973952"
                                 y3="0.439584"
                                 z3="-1.212887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.452386"
                                 y3="1.737128"
                                 z3="-1.698342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.875672"
                                 y3="-0.258966"
                                 z3="1.823247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.770216"
                                 y3="1.680034"
                                 z3="-0.708253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.201134"
                                 y3="-0.293044"
                                 z3="2.839087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.920035"
                                 y3="-1.993537"
                                 z3="1.459672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.445194"
                                 y3="0.461515"
                                 z3="-2.912234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-10.898737"
                                 y3="-1.780058"
                                 z3="-0.084793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-10.663252"
                                 y3="-0.567144"
                                 z3="-2.268669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a11 a47" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a50" order="S"/>
                           <bond atomRefs2="a12 a51" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a58" order="S"/>
                           <bond atomRefs2="a36 a59" order="S"/>
                        </bondArray>
                        <formula concise="C24H23ClFN5O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">508.80430319999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19ClN5O3S.C6H4FO/c1-18(2)23-16(20)22-17(21)24(18)12-5-8-15(14(19)9-12)27-10-11-3-6-13(7-4-11)28(25)26;7-5-3-1-2-4-6(5)8/h3-9H,10,20-21H2,1-2H3;1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,27,28,20,29,30,23,19,24,25,16,26,22,21,18,17,13,1,12,11,10,9,8,6,7,4,2;36,35,34,33,32,31,3,5/E:(1,2)(3,4)(6,7)(25,26);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.2,25.1,26.1,28.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1/rA:59ClS3FOO1O1O1NN2N2NNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;;;;;;s8s9;s13;s13;s8;s8s10s11;s9s10s12;s16;s16;s4;s1s19s21;s20s21;s4;s24;s2;s25;s25;s26s27;s26s28;s5;s3s31;s31;s32;s33;s34s35;s14;s14;s14;s15;s15;s15;s19;s20;s23;s11;s11;s24;s24;s12;s12;s27;s28;s29;s30;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3271284 0.0243007 0.0239535</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="133">-18.79141 -18.79088 -14.03290 -14.02176 -13.99195 -13.96764 -13.94732 -10.01234 -10.00820 -10.00266 -9.99347 -9.98572 -9.98322 -9.97688 -9.97447 -9.97207 -9.96844 -9.95423 -9.94461 -9.94400 -9.94143 -9.94066 -9.93981 -9.93747 -9.93559 -9.93511 -9.93395 -9.93086 -9.92956 -9.87839 -9.87737 -9.19621 -7.88348 -7.02226 -7.00824 -7.00766 -5.90414 -5.90170 -5.89934 -1.12373 -1.00870 -0.98312 -0.93897 -0.92887 -0.89742 -0.86394 -0.84337 -0.82611 -0.81918 -0.79813 -0.79061 -0.77570 -0.76989 -0.75223 -0.71377 -0.70623 -0.70325 -0.69766 -0.68523 -0.68171 -0.66789 -0.62975 -0.61719 -0.59791 -0.58723 -0.58384 -0.57956 -0.56302 -0.56074 -0.55436 -0.54883 -0.51831 -0.51382 -0.49988 -0.49754 -0.49377 -0.48340 -0.46925 -0.46303 -0.46143 -0.45887 -0.45706 -0.44398 -0.43999 -0.43638 -0.43471 -0.42624 -0.42009 -0.41508 -0.41287 -0.40799 -0.40642 -0.40588 -0.40317 -0.39755 -0.39297 -0.38646 -0.38488 -0.38025 -0.36290 -0.36133 -0.35865 -0.35260 -0.35097 -0.34751 -0.34119 -0.33902 -0.33691 -0.32973 -0.32502 -0.32243 -0.31415 -0.31259 -0.31017 -0.30609 -0.30208 -0.30099 -0.27991 -0.26890 -0.26570 -0.25982 -0.25779 -0.25730 -0.25048 -0.24591 -0.24385 -0.24302 -0.22856 -0.22159 -0.21888 -0.19614 -0.17619 -0.16669</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="284">-0.15947 -0.09190 -0.07046 -0.06934 -0.06146 -0.05782 -0.05159 -0.04225 -0.03843 -0.02261 -0.00330 0.00551 0.02481 0.02970 0.05611 0.06000 0.06258 0.06662 0.06807 0.07629 0.08394 0.08638 0.08864 0.09895 0.10287 0.11151 0.11287 0.11602 0.11939 0.12113 0.12775 0.12809 0.12918 0.13162 0.13504 0.13837 0.13968 0.14887 0.15152 0.15746 0.15929 0.16541 0.17105 0.17855 0.17911 0.18279 0.18799 0.19166 0.19677 0.20450 0.20858 0.20968 0.21461 0.21915 0.22087 0.22491 0.22536 0.23184 0.23730 0.24398 0.25039 0.25375 0.25782 0.25818 0.25965 0.26380 0.27060 0.27426 0.28241 0.28985 0.29419 0.29924 0.30077 0.30701 0.30942 0.31217 0.31481 0.31992 0.32188 0.32493 0.32722 0.33578 0.33694 0.33920 0.34026 0.34336 0.34402 0.34815 0.35188 0.35501 0.36126 0.36421 0.36770 0.36924 0.37192 0.37505 0.37615 0.38045 0.38273 0.38702 0.39022 0.39107 0.39581 0.39828 0.39917 0.40001 0.40360 0.40564 0.41138 0.41425 0.42224 0.42304 0.42826 0.43051 0.43870 0.44676 0.44842 0.45394 0.45897 0.46322 0.46974 0.48368 0.48742 0.48963 0.49421 0.49858 0.51323 0.51792 0.52077 0.52501 0.53395 0.54476 0.55350 0.56082 0.56813 0.57781 0.58435 0.58633 0.59000 0.59273 0.59439 0.59644 0.59822 0.60442 0.60958 0.61413 0.61805 0.62274 0.63302 0.63463 0.64795 0.66632 0.67178 0.68120 0.68615 0.69153 0.70181 0.70588 0.71303 0.71543 0.72776 0.73494 0.74702 0.75960 0.76537 0.77602 0.78246 0.79377 0.80369 0.81019 0.82239 0.83287 0.83716 0.84231 0.84869 0.86337 0.86949 0.87397 0.87815 0.89370 0.89934 0.90405 0.91225 0.92385 0.93206 0.93406 0.93961 0.95286 0.95725 0.96126 0.96781 0.97420 0.97759 0.98284 0.99884 1.00050 1.00925 1.02037 1.02548 1.03310 1.04525 1.05204 1.06063 1.06721 1.06794 1.08496 1.09676 1.10930 1.11071 1.11707 1.14981 1.15471 1.15888 1.16990 1.18103 1.18706 1.19653 1.20980 1.22618 1.23650 1.25343 1.27041 1.28733 1.31017 1.33957 1.34834 1.36104 1.36789 1.40494 1.40830 1.42793 1.45635 1.46173 1.49318 1.51000 1.52524 1.56925 1.72585 1.80431 1.95725 5.06818 5.07272 5.13634 5.86614 5.90162 5.91289 7.36595 8.83383 22.22499 22.26623 22.29931 22.43146 22.47184 22.49337 22.49666 22.51418 22.53644 22.54692 22.54745 22.56532 22.57718 22.58893 22.61864 22.62705 22.62900 22.65025 22.65787 22.68783 22.70045 22.73613 22.75643 22.76689 31.46578 31.48259 31.56787 31.58664 31.59279 41.39609 41.41389 41.53911 41.54144 52.98265 191.60266 217.73848</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="422">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                           <atom elementType="O"
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                                 x3="-5.858205"
                                 y3="0.101115"
                                 z3="3.164182">
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                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.684878"
                                 y3="1.769687"
                                 z3="1.033466">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="6.466481"
                                 y3="-0.255412"
                                 z3="-0.315684">
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                           <atom elementType="N"
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                                 z3="-0.435469">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 z3="-1.092191">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 y3="-0.595809"
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                           </atom>
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                                 x3="2.831112"
                                 y3="0.560074"
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                           <atom elementType="C"
                                 id="a24"
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                           </atom>
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                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-2.494326"
                                 y3="1.163265"
                                 z3="-0.71536">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.744751"
                                 y3="0.072324"
                                 z3="1.352319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.833318"
                                 y3="1.114478"
                                 z3="-0.279321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.080136"
                                 y3="0.0135"
                                 z3="1.810884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.720265"
                                 y3="-0.88196"
                                 z3="-0.140705">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.80624"
                                 y3="-0.171894"
                                 z3="-1.376618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-8.932808"
                                 y3="-1.387414"
                                 z3="0.413782">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-9.013033"
                                 y3="0.01021"
                                 z3="-2.063317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-10.154693"
                                 y3="-1.220063"
                                 z3="-0.264201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-10.196338"
                                 y3="-0.521049"
                                 z3="-1.498172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.473366"
                                 y3="1.005069"
                                 z3="2.227347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.81557"
                                 y3="0.348654"
                                 z3="2.407974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.149647"
                                 y3="-0.699466"
                                 z3="1.794594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.517127"
                                 y3="2.882092"
                                 z3="0.71683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.568807"
                                 y3="2.472686"
                                 z3="-0.736068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.862606"
                                 y3="2.210652"
                                 z3="0.902876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.054086"
                                 y3="-1.193819"
                                 z3="1.8071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.691448"
                                 y3="0.865411"
                                 z3="-1.994615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.223656"
                                 y3="1.049746"
                                 z3="-1.67026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.661031"
                                 y3="-3.216274"
                                 z3="-1.721228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.25619"
                                 y3="-2.48843"
                                 z3="-0.929935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.277851"
                                 y3="1.782873"
                                 z3="-0.566674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.055999"
                                 y3="0.207921"
                                 z3="-1.409376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="10.576442"
                                 y3="-1.135678"
                                 z3="-2.204571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="10.943375"
                                 y3="0.486381"
                                 z3="-1.584774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.269881"
                                 y3="1.603839"
                                 z3="-1.694183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.930729"
                                 y3="-0.324879"
                                 z3="1.963448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.652169"
                                 y3="1.502401"
                                 z3="-0.891819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.334085"
                                 y3="-0.417158"
                                 z3="2.784389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.872802"
                                 y3="-1.918746"
                                 z3="1.369036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-9.022708"
                                 y3="0.557622"
                                 z3="-3.010222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-11.07661"
                                 y3="-1.625152"
                                 z3="0.164627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-11.149127"
                                 y3="-0.384018"
                                 z3="-2.019723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a11 a47" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a51" order="S"/>
                           <bond atomRefs2="a12 a50" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a58" order="S"/>
                           <bond atomRefs2="a36 a59" order="S"/>
                        </bondArray>
                        <formula concise="C24H23ClFN5O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">508.80430319999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19ClN5O3S.C6H4FO/c1-18(2)23-16(20)22-17(21)24(18)12-5-8-15(14(19)9-12)27-10-11-3-6-13(7-4-11)28(25)26;7-5-3-1-2-4-6(5)8/h3-9H,10,20-21H2,1-2H3;1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,27,28,20,29,30,23,19,24,25,16,26,22,21,18,17,13,1,12,11,10,9,8,6,7,4,2;36,35,34,33,32,31,3,5/E:(1,2)(3,4)(6,7)(25,26);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.2,25.1,26.1,28.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1/rA:59ClS3FOO1O1O1NN2N2NNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;;;;;;s8s9;s13;s13;s8;s8s10s11;s9s10s12;s16;s16;s4;s1s19s21;s20s21;s4;s24;s2;s25;s25;s26s27;s26s28;s5;s3s31;s31;s32;s33;s34s35;s14;s14;s14;s15;s15;s15;s19;s20;s23;s11;s11;s24;s24;s12;s12;s27;s28;s29;s30;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3252505 0.0236102 0.0230589</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 360 360 360 361 361 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 36585 NPrTT= 185959 LenC2= 22173 LenP2D= 65845.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 422 RedAO= T EigKep= 4.44D-04 NBF= 422</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 422</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 358 359 360 360 361 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2457.65717894510</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2457.73242732886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075248383751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2431.65661744593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">26.075809882925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2457.50307205433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-25.846454608402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2452.80355739872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.699514655615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.54988333104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.746325932317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.32302339090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.226859940139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.57586917471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252845783811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.62657279492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050703620213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.62912222163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002549426709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63174069850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002618476871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63284122655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001100528045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63291799102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076764475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63298412601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066134994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63302460664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040480625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63304098223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016375592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63306519678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024214544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63307797305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012776278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63302906119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000048911860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63308021065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051149460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63308402130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003810648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63308405698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63308406046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63308406210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63308406207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63308406214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2458.63308406</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.448767740047e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.351192095832e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.736447284699e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      557984 IEndB=      557984 NGot=   939524096 MDV=   939161259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939161259 LenY=   938982734</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.76027288e-01 -3.69170645e-01 -2.44601476e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">17 16 9 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000466408 0.000459437 -0.000703194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003677619 -0.003909576 -0.002217538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004165654 -0.003914960 -0.002799412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003561101 -0.001321980 0.000240056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000932644 0.003693258 0.002766430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109090 0.000655751 -0.002550933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002999274 -0.001478055 0.002030276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001518816 -0.000648629 0.002507694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003958230 -0.000245429 -0.000771108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000090117 0.000286835 -0.000031552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001182821 0.002086787 0.000475317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001705795 -0.000540364 0.000633981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000268208 0.000874628 0.002684974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017061 0.000389948 -0.000635596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000502143 -0.002155692 -0.000757118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000662932 0.000843073 0.000202528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004721479 -0.000061795 -0.002310912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004412194 -0.000994981 -0.000788585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001408088 0.001957065 -0.001489988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002204082 -0.000722883 -0.000510059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002108921 0.000246826 -0.000325620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001819288 -0.002783006 0.004631290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001339684 -0.000498291 0.000197400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000067600 0.000828104 -0.000589138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000313123 0.000618695 -0.001391247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003202559 0.001933266 0.000925911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000182202 -0.000235850 0.000781353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000588642 -0.000368407 0.001629689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001742240 0.002129517 -0.000658926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001097531 -0.001263201 0.000844956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001353725 0.000376769 0.001509546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000967163 0.001650320 -0.004076339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001492179 -0.000728753 0.001381076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001277043 -0.000111819 0.001664442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001900416 -0.000213358 -0.000449328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001176469 0.000102398 -0.000305259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095956 0.000673412 -0.000063916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001349211 0.000315130 0.001069245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000427855 -0.000386464 -0.000697969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000309940 0.000147478 0.000319706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000300006 0.000220529 -0.000930126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001888462 0.000031151 0.000128374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000117591 -0.000329050 -0.000104401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000862949 0.000505290 -0.000008521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000738725 0.000540656 -0.000503703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000713756 -0.000957827 -0.000674948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002403642 0.000008733 0.000296940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000566122 -0.000177520 -0.000374898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000243942 0.000549092 0.000142795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000822640 -0.001454348 -0.001073352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001641709 0.001694977 0.000083623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076103 0.000455375 -0.000378069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000521986 0.000240061 -0.000184408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002921774 0.000493780 0.001800813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000082843 0.000176318 0.000061627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000567142 0.000225249 0.000117647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000138104 0.000374520 -0.000314356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000354211 -0.000281019 -0.000073604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000503125 -0.000001167 -0.000383568</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.004721479</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001507261</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63774527441</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63777358417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028309766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63776310256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010481608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63777369722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010594661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63777408859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000391362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63777415071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63777416820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63777416867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63777416866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63777416878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2458.63777417</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.448700297467e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.345468974235e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.707767927135e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      557984 IEndB=      557984 NGot=   939524096 MDV=   939161259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939161259 LenY=   938982734</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="422">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422</array>
                     <array dataType="xsd:string" dictRef="x:label" size="422">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="422">-100.718882 -88.296596 -24.292607 -18.828061 -18.799819 -18.790084 -18.789616 -14.031736 -14.020707 -13.990632 -13.966562 -13.947932 -10.011714 -10.008323 -10.003961 -9.994847 -9.986906 -9.983128 -9.976744 -9.975874 -9.972661 -9.968809 -9.957011 -9.947835 -9.946950 -9.943920 -9.941524 -9.940500 -9.937326 -9.936905 -9.936067 -9.934769 -9.931048 -9.929549 -9.878663 -9.877454 -9.197664 -7.888798 -7.023727 -7.009673 -7.009087 -5.909220 -5.906899 -5.905061 -1.121270 -1.009522 -0.989453 -0.941250 -0.928029 -0.899461 -0.862977 -0.842531 -0.826706 -0.820169 -0.797509 -0.789863 -0.776217 -0.769441 -0.753865 -0.715447 -0.706795 -0.702298 -0.698515 -0.686542 -0.682421 -0.668682 -0.631094 -0.617002 -0.598817 -0.588258 -0.584396 -0.578715 -0.562880 -0.560766 -0.554960 -0.549940 -0.518247 -0.513777 -0.501991 -0.496746 -0.492738 -0.483411 -0.472211 -0.464789 -0.460395 -0.459075 -0.456951 -0.445436 -0.442775 -0.436504 -0.435236 -0.427221 -0.421460 -0.414412 -0.412163 -0.408023 -0.407262 -0.406568 -0.404876 -0.397124 -0.392250 -0.386650 -0.385551 -0.380749 -0.364274 -0.360468 -0.360276 -0.353850 -0.351307 -0.349439 -0.341957 -0.338353 -0.337399 -0.329511 -0.323376 -0.321705 -0.315601 -0.312953 -0.310234 -0.305828 -0.302477 -0.299899 -0.281328 -0.269548 -0.267665 -0.261662 -0.259271 -0.258136 -0.250387 -0.245130 -0.244993 -0.243492 -0.226356 -0.226152 -0.220221 -0.195369 -0.177030 -0.165468 -0.154391 -0.091280 -0.072766 -0.070456 -0.062611 -0.057589 -0.050826 -0.040562 -0.037062 -0.020137 -0.003746 0.006585 0.025503 0.027423 0.056196 0.059965 0.062166 0.063929 0.065980 0.075499 0.083474 0.084962 0.087726 0.096505 0.102100 0.111347 0.112959 0.116305 0.119785 0.120688 0.126375 0.127458 0.128662 0.131010 0.134049 0.137798 0.138941 0.144366 0.149833 0.155815 0.159413 0.165559 0.168245 0.174712 0.178126 0.179407 0.186886 0.191543 0.195515 0.201311 0.208662 0.211116 0.212265 0.214809 0.220032 0.222749 0.223191 0.233263 0.236331 0.242538 0.249992 0.253472 0.254640 0.257759 0.259405 0.264077 0.269788 0.271694 0.274516 0.288081 0.292873 0.295184 0.299102 0.305934 0.307302 0.310043 0.314418 0.316658 0.320261 0.323451 0.325250 0.330032 0.333638 0.339022 0.340375 0.342251 0.343869 0.346135 0.350487 0.352496 0.360927 0.364240 0.366176 0.367851 0.370570 0.374001 0.375629 0.378694 0.380727 0.383167 0.386596 0.389100 0.392405 0.395008 0.397784 0.400024 0.402138 0.403004 0.408505 0.413550 0.419441 0.423833 0.426621 0.433693 0.436060 0.441812 0.445243 0.454469 0.460348 0.466764 0.469838 0.481233 0.485944 0.489580 0.492952 0.498221 0.510234 0.513486 0.521296 0.526133 0.532257 0.545264 0.551383 0.560069 0.564153 0.568433 0.576234 0.582341 0.588279 0.589277 0.590965 0.595285 0.595581 0.602678 0.610600 0.614190 0.616483 0.629366 0.630658 0.635288 0.648393 0.664512 0.671659 0.680562 0.684413 0.692135 0.702625 0.709136 0.716316 0.717930 0.725203 0.730823 0.741363 0.750196 0.765666 0.768001 0.782734 0.789993 0.806990 0.810883 0.822561 0.829666 0.836270 0.840519 0.851147 0.866765 0.870052 0.877200 0.881005 0.885901 0.899152 0.900558 0.909064 0.916330 0.921566 0.931179 0.941362 0.950975 0.955695 0.956935 0.959790 0.967970 0.982974 0.985985 0.990026 0.997154 1.006850 1.017228 1.021682 1.031346 1.037722 1.048932 1.055143 1.060591 1.067562 1.071910 1.082528 1.096680 1.102248 1.109096 1.134851 1.151780 1.152973 1.161064 1.171022 1.176217 1.200316 1.211592 1.226953 1.243981 1.255390 1.267081 1.285498 1.298207 1.338606 1.347899 1.362229 1.372585 1.403345 1.407460 1.430108 1.450426 1.469245 1.492844 1.509686 1.516647 1.565894 1.728424 1.807786 1.943487 5.059034 5.082952 5.139065 5.864421 5.899520 5.906762 7.369635 8.833428 22.225851 22.265687 22.302824 22.423612 22.471173 22.488527 22.499282 22.513778 22.537565 22.544179 22.546544 22.563182 22.573789 22.589605 22.617949 22.625499 22.627991 22.650512 22.656913 22.685149 22.695642 22.735360 22.753885 22.765697 31.467413 31.484549 31.565661 31.588419 31.590679 41.398313 41.417709 41.538269 41.540732 52.980782 191.607944 217.738663</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="422">137.016894 121.097764 37.167648 29.115531 29.117837 29.118642 29.118467 22.045385 22.045640 22.046229 22.046002 22.046314 15.958776 15.956750 15.955904 15.957537 15.954950 15.955994 15.958700 15.953218 15.962378 15.956021 15.954594 15.954105 15.954356 15.954595 15.954305 15.953356 15.956358 15.954270 15.954028 15.954589 15.954771 15.956050 15.955609 15.955058 21.398470 18.405460 20.479049 20.497878 20.498241 17.466798 17.473051 17.477538 3.668087 2.524775 2.600843 2.648946 1.796107 2.878687 1.879227 1.864833 1.731976 1.826680 1.606960 2.062442 2.074512 2.101868 1.739933 1.635767 1.859536 1.751399 2.007383 1.857219 1.683799 1.956689 2.236504 1.396094 1.663978 1.638605 1.630235 1.595435 1.757211 1.779802 1.627605 1.662259 1.423593 1.557961 1.473922 1.872327 1.523724 1.703671 1.656199 1.852275 1.546716 1.142620 1.582062 1.587240 1.614744 1.641253 1.480783 1.345646 1.495843 1.828356 1.343753 1.645018 1.798611 2.043164 1.940323 1.299516 1.409924 1.311644 1.221535 1.938610 1.724231 2.071629 1.430582 1.566525 1.552756 1.290346 1.429895 1.422918 1.422214 1.248492 2.293392 1.425845 2.027833 1.724337 1.381423 1.528798 1.298357 1.748308 2.438772 1.968133 2.096310 1.331853 1.994160 2.050565 1.532938 1.685072 2.040080 1.918379 1.907110 1.878149 1.817163 1.794993 1.874558 1.792493 2.889443 2.170925 1.437825 1.521172 1.718668 1.581448 2.033551 2.282870 2.619723 2.026681 2.809739 2.849350 2.461904 2.390634 1.527701 1.847220 1.744545 1.451840 1.791018 1.562224 1.970113 1.437237 1.437402 1.457389 1.302964 1.333082 1.439446 1.355919 1.172861 1.520978 1.302359 1.455966 1.235184 1.387648 1.531365 1.368959 1.409525 1.453003 1.543297 2.012173 1.484083 1.753662 1.764468 1.608041 1.317334 1.654171 1.453797 1.407887 1.384601 1.399675 1.388348 1.333804 1.574544 1.538411 1.448378 1.098954 1.380819 1.453281 1.666230 1.674390 1.390697 1.526943 1.365192 1.396176 1.488632 1.519181 1.569001 1.468378 1.597150 1.568353 1.678854 1.716268 1.517379 1.459367 1.532973 1.806920 1.538586 1.711334 1.824691 1.625506 1.715753 1.668932 1.621997 1.719766 1.734493 1.669867 1.556181 1.986710 2.009587 1.805391 1.894091 2.060027 1.908791 1.803517 1.903956 2.173252 1.944337 1.706129 2.081850 2.029041 2.081948 1.935888 1.971309 1.930220 1.874704 1.755563 2.115290 2.163391 1.833849 2.239608 2.035084 2.135161 2.283321 1.915741 2.203895 2.022386 2.197812 1.923650 1.800245 2.167216 2.131625 1.770275 2.380907 2.455756 2.254527 2.546544 2.888492 1.928295 2.349111 2.565379 2.256656 2.292709 2.393344 2.021365 2.504984 2.343081 2.676636 2.518237 3.025261 2.288259 2.580828 2.658472 2.548487 2.443288 2.459173 2.333551 2.617023 2.267393 2.144908 2.356256 2.245268 2.473050 2.770686 2.737016 2.476512 2.513622 2.427972 2.314500 2.538999 2.415430 2.554051 2.513633 2.404757 2.446435 2.336016 2.463136 2.611202 2.688304 2.670082 2.783003 2.763685 2.831423 2.902525 2.720837 2.679352 2.815393 2.885355 2.675938 2.889220 2.782475 2.895809 2.738785 3.079762 2.869477 2.923970 2.864035 2.921176 2.915571 2.980253 3.044244 3.077831 3.046220 2.930044 2.851133 3.023316 3.068809 2.982239 3.038096 2.935950 3.090971 3.040792 2.868939 2.933151 2.902924 2.905238 2.927955 2.880257 2.691392 2.675299 3.059542 3.170266 2.719557 2.885375 2.762361 2.668691 2.566187 2.998021 2.716891 2.859079 2.817550 2.831647 2.919713 3.151641 2.834726 3.083870 3.657299 2.983389 3.014565 4.446164 3.528676 2.897556 3.162528 3.343923 4.705240 3.895069 4.031115 4.299455 5.310801 5.376551 6.445484 13.847863 13.872161 13.848811 16.517147 16.576605 16.515012 29.733798 34.876696 57.408429 57.405426 57.406419 57.395841 57.400192 57.408964 57.407913 57.407503 57.407119 57.407816 57.411202 57.405193 57.407593 57.391162 57.394540 57.394112 57.389330 57.377603 57.398921 57.398221 57.398320 57.381165 57.383963 57.385116 80.071128 80.073111 80.071525 80.070595 80.071742 105.855975 105.853857 105.839663 105.841280 135.433907 495.372334 561.969563</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.448700297467D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT23216.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-27T17:26:54.000+02:00</scalar>
               </property>
               <property>
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="422">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">Cl S F O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.024415 0.949082 -0.196634 -0.274302 -0.362380 -0.491378 -0.495313 -0.315477 -0.094109 -0.172336 -0.633953 -0.613713 0.187205 -0.685318 -0.703278 0.351481 0.231281 -0.024290 -0.313980 -0.377296 0.509384 -0.346432 -0.327166 -0.388591 0.393052 -0.073825 -0.358615 -0.382157 -0.214048 -0.238556 0.157502 0.271994 -0.288479 -0.326725 -0.204874 -0.189908 0.238247 0.211436 0.231807 0.243404 0.225958 0.204881 0.285626 0.262705 0.257389 0.335859 0.340246 0.235651 0.232957 0.320992 0.316733 0.241665 0.298744 0.291369 0.290758 0.263402 0.258401 0.238540 0.239796</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.64267649e-01 -4.18447580e-01 -2.16352739e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9259 -1.0636 -5.4991</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6771</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-222.2199 -223.6524 -222.8864</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.2411 18.4137 -4.6363</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.6997 -0.7328 0.0331 4.2411 18.4137 -4.6363</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-589.9785 12.2308 -169.4277 43.7121 -168.0435 -304.6880 40.7446 12.4736 -56.5943 62.7170</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-45107.5258 -1522.0107 -2843.2363 1164.7076 1118.4177 -0.9998 31.7439 651.4325 -40.2001 -9348.5217 -8970.5366 -688.5127 -165.7625 53.9071 -18.1904</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2458.6377742</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.257E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.146E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.5202018,-0.5448451,0.0246433,3.1531367,13.6901333,-3.446995</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C24H23Cl1F1N5O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3642676 -0.4184476 -2.1635274</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.29633786"
                        y3="-1.28596285"
                        z3="2.73120628">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002811 0.000006698 -0.000001556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000020798 -0.000012220 -0.000000372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003008 -0.000004063 0.000001517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006933 0.000036115 0.000034705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010227 0.000005338 -0.000004841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000009869 0.000007025 0.000012503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000015696 0.000006070 -0.000023845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000035041 -0.000043071 0.000024588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000011550 -0.000008147 0.000025386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009182 0.000003961 -0.000005490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000113 -0.000012339 0.000010715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000010129 -0.000010144 0.000010026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004272 0.000004721 -0.000039105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006675 0.000012766 0.000007677</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006465 -0.000005249 0.000007850</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004899 0.000005990 0.000005926</array>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                  <bond atomRefs2="a32 a34" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">508.80430319999965</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H19ClN5O3S.C6H4FO/c1-18(2)23-16(20)22-17(21)24(18)12-5-8-15(14(19)9-12)27-10-11-3-6-13(7-4-11)28(25)26;7-5-3-1-2-4-6(5)8/h3-9H,10,20-21H2,1-2H3;1-4H">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286412</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H23ClFN5O4S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="-1.93256"/>
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                        y3="-1.11257"
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                        z3="1.03347"/>
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                        x3="8.33943"
                        y3="-1.45959"
                        z3="-1.23227"/>
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                        x3="6.22727"
                        y3="-2.44199"
                        z3="-1.22504"/>
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                        x3="10.32523"
                        y3="-0.31573"
                        z3="-1.6612"/>
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                        x3="7.43736"
                        y3="0.77181"
                        z3="0.32489"/>
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                        id="a14"
                        x3="7.7283"
                        y3="0.32176"
                        z3="1.7846"/>
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                        id="a15"
                        x3="6.78731"
                        y3="2.16812"
                        z3="0.30147"/>
                  <atom elementType="C"
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                        x3="5.04545"
                        y3="-0.1637"
                        z3="-0.1212"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.04325"
                        y3="-1.3729"
                        z3="-0.91248"/>
                  <atom elementType="C"
                        id="a18"
                        x3="9.07948"
                        y3="-0.26815"
                        z3="-1.06053"/>
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                        id="a19"
                        x3="4.43916"
                        y3="-0.6997"
                        z3="1.0495"/>
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                        id="a20"
                        x3="4.22513"
                        y3="0.4590"
                        z3="-1.09219"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.2235"
                        y3="0.03402"
                        z3="0.26464"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.0524"
                        y3="-0.59581"
                        z3="1.23051"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.83111"
                        y3="0.56007"
                        z3="-0.90396"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.02539"
                        y3="0.72339"
                        z3="-0.42937"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.44906"
                        y3="0.64403"
                        z3="0.0919"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.07906"
                        y3="0.54319"
                        z3="0.98061"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.49433"
                        y3="1.16326"
                        z3="-0.71536"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.74475"
                        y3="0.07232"
                        z3="1.35232"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.83332"
                        y3="1.11448"
                        z3="-0.27932"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.08014"
                        y3="0.0135"
                        z3="1.81088"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.72027"
                        y3="-0.88196"
                        z3="-0.14071"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.80624"
                        y3="-0.17189"
                        z3="-1.37662"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-8.93281"
                        y3="-1.38741"
                        z3="0.41378"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-9.01303"
                        y3="0.01021"
                        z3="-2.06332"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-10.15469"
                        y3="-1.22006"
                        z3="-0.2642"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-10.19634"
                        y3="-0.52105"
                        z3="-1.49817"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.47337"
                        y3="1.00507"
                        z3="2.22735"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.81557"
                        y3="0.34865"
                        z3="2.40797"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.14965"
                        y3="-0.69947"
                        z3="1.79459"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.51713"
                        y3="2.88209"
                        z3="0.71683"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.56881"
                        y3="2.47269"
                        z3="-0.73607"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.86261"
                        y3="2.21065"
                        z3="0.90288"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.05409"
                        y3="-1.19382"
                        z3="1.8071"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.69145"
                        y3="0.86541"
                        z3="-1.99462"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.22366"
                        y3="1.04975"
                        z3="-1.67026"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.66103"
                        y3="-3.21627"
                        z3="-1.72123"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.25619"
                        y3="-2.48843"
                        z3="-0.92994"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.27785"
                        y3="1.78287"
                        z3="-0.56667"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.0560"
                        y3="0.20792"
                        z3="-1.40938"/>
                  <atom elementType="H"
                        id="a50"
                        x3="10.57644"
                        y3="-1.13568"
                        z3="-2.20457"/>
                  <atom elementType="H"
                        id="a51"
                        x3="10.94337"
                        y3="0.48638"
                        z3="-1.58477"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.26988"
                        y3="1.60384"
                        z3="-1.69418"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.93073"
                        y3="-0.32488"
                        z3="1.96345"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.65217"
                        y3="1.5024"
                        z3="-0.89182"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.33408"
                        y3="-0.41716"
                        z3="2.78439"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-8.8728"
                        y3="-1.91875"
                        z3="1.36904"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-9.02271"
                        y3="0.55762"
                        z3="-3.01022"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-11.07661"
                        y3="-1.62515"
                        z3="0.16463"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-11.14913"
                        y3="-0.38402"
                        z3="-2.01972"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a51" order="S"/>
                  <bond atomRefs2="a12 a50" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
               </bondArray>
               <formula concise="C24H23ClFN5O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">508.80430319999965</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H19ClN5O3S.C6H4FO/c1-18(2)23-16(20)22-17(21)24(18)12-5-8-15(14(19)9-12)27-10-11-3-6-13(7-4-11)28(25)26;7-5-3-1-2-4-6(5)8/h3-9H,10,20-21H2,1-2H3;1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,27,28,20,29,30,23,19,24,25,16,26,22,21,18,17,13,1,12,11,10,9,8,6,7,4,2;36,35,34,33,32,31,3,5/E:(1,2)(3,4)(6,7)(25,26);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.2,25.1,26.1,28.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1/rA:59ClS3FOO1O1O1NN2N2NNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;;;;;;s8s9;s13;s13;s8;s8s10s11;s9s10s12;s16;s16;s4;s1s19s21;s20s21;s4;s24;s2;s25;s25;s26s27;s26s28;s5;s3s31;s31;s32;s33;s34s35;s14;s14;s14;s15;s15;s15;s19;s20;s23;s11;s11;s24;s24;s12;s12;s27;s28;s29;s30;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4883.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000286412-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000286412</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">35 32 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">3 0 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000052 0.000016 0.056290 0.015608</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.309092e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3839.5837067367</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">422</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">980</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">422</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">138</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H23ClFN5O4S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.281183"
                                 y3="2.594561"
                                 z3="1.1898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.858317"
                                 y3="1.30483"
                                 z3="-0.520722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-6.572158"
                                 y3="-2.227434"
                                 z3="-0.355584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.871057"
                                 y3="0.376776"
                                 z3="-0.153234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.488894"
                                 y3="0.180951"
                                 z3="1.09048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.888884"
                                 y3="2.882775"
                                 z3="-0.142475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.691085"
                                 y3="0.7292"
                                 z3="-1.793554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                           <atom elementType="N"
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                                 id="a29"
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                              </property>
                           </atom>
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                                 id="a30"
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                              </property>
                           </atom>
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                                 id="a31"
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                           </atom>
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                                 id="a32"
                                 x3="-7.758273"
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                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-8.906392"
                                 y3="0.089472"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-8.954565"
                                 y3="-2.396384"
                                 z3="-0.000927">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-10.117819"
                                 y3="-0.60986"
                                 z3="1.227467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-10.143516"
                                 y3="-1.848237"
                                 z3="0.535512">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.449837"
                                 y3="2.181743"
                                 z3="-1.141652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.793811"
                                 y3="2.338161"
                                 z3="-0.474639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.145236"
                                 y3="1.75313"
                                 z3="0.567447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.506211"
                                 y3="0.644931"
                                 z3="-3.003653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.585335"
                                 y3="-0.821383"
                                 z3="-2.579686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.853473"
                                 y3="0.806906"
                                 z3="-2.321668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.053393"
                                 y3="1.716402"
                                 z3="1.083392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.74058"
                                 y3="-2.102296"
                                 z3="-0.952452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.266463"
                                 y3="-1.820467"
                                 z3="-1.121268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.733443"
                                 y3="-1.773102"
                                 z3="3.113784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.310485"
                                 y3="-1.009588"
                                 z3="2.391486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.297336"
                                 y3="-0.753824"
                                 z3="-1.846765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.100591"
                                 y3="-1.591333"
                                 z3="-0.265719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="10.641964"
                                 y3="-2.202217"
                                 z3="1.008487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="10.987192"
                                 y3="-1.585404"
                                 z3="-0.619463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.229757"
                                 y3="-1.922947"
                                 z3="-1.643736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.939068"
                                 y3="1.767363"
                                 z3="0.255549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.624456"
                                 y3="-1.160153"
                                 z3="-1.5300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.355207"
                                 y3="2.548325"
                                 z3="0.360173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.858804"
                                 y3="1.048548"
                                 z3="1.908224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.952082"
                                 y3="-3.346357"
                                 z3="-0.543078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-11.044002"
                                 y3="-0.194323"
                                 z3="1.636655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-11.088315"
                                 y3="-2.386473"
                                 z3="0.408008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a11 a47" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a51" order="S"/>
                           <bond atomRefs2="a12 a50" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a58" order="S"/>
                           <bond atomRefs2="a36 a59" order="S"/>
                        </bondArray>
                        <formula concise="C24H23ClFN5O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">508.80430319999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19ClN5O3S.C6H4FO/c1-18(2)23-16(20)22-17(21)24(18)12-5-8-15(14(19)9-12)27-10-11-3-6-13(7-4-11)28(25)26;7-5-3-1-2-4-6(5)8/h3-9H,10,20-21H2,1-2H3;1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,27,28,20,29,30,23,19,24,25,16,26,22,21,18,17,13,1,12,11,10,9,8,6,7,4,2;36,35,34,33,32,31,3,5/E:(1,2)(3,4)(6,7)(25,26);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.2,25.1,26.1,28.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1/rA:59ClS3FOO1O1O1NN2N2NNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;;;;;;s8s9;s13;s13;s8;s8s10s11;s9s10s12;s16;s16;s4;s1s19s21;s20s21;s4;s24;s2;s25;s25;s26s27;s26s28;s5;s3s31;s31;s32;s33;s34s35;s14;s14;s14;s15;s15;s15;s19;s20;s23;s11;s11;s24;s24;s12;s12;s27;s28;s29;s30;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3252505 0.0236102 0.0230589</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 36585 NPrTT= 185959 LenC2= 22173 LenP2D= 65845.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 422 RedAO= T EigKep= 4.44D-04 NBF= 422</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 422</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 359 360 360 363 363 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2457.66967223884</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2457.73334616947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063673930629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2431.39285981010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">26.340486359369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2457.49257603366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-26.099716223556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2452.67656763713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.816008396528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.59757559536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.921007958231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.59277154885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004804046510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.59574194436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002970395509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63043906299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034697118630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63750431795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007065254959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63763577234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131454386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63769140341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055631073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63773813748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046734068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63774663761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008500127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63772825595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018381655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63774781145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019555493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63773151129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016300155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63776801263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036501336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63776960301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001590382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63776977996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63776979140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63776979199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63776979197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63776979205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2458.63776979</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.448700334175e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.345468973524e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.707767924536e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      558676 IEndB=      558676 NGot=   939524096 MDV=   939160567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939160567 LenY=   938982042</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523080 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 500000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 3.92D-14 1.00D-09 XBig12= 1.54D+03 1.55D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 3.92D-14 1.00D-09 XBig12= 6.12D+02 4.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 3.92D-14 1.00D-09 XBig12= 3.37D+00 3.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 3.92D-14 1.00D-09 XBig12= 3.25D-03 5.71D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 4 Test12= 3.92D-14 1.00D-09 XBig12= 1.05D-06 6.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 3.92D-14 1.00D-09 XBig12= 8.92D-11 1.30D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.92D-14 1.00D-09 XBig12= 1.89D-14 2.00D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 887 with 180 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 403.94 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">650.333 12.397 321.821 -32.418 18.594 239.653</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1020.450 78.597 802.051 -63.375 59.144 532.394</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13891.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-27T18:25:18.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="138">-100.71888 -88.29660 -24.29261 -18.82806 -18.79982 -18.79008 -18.78962 -14.03174 -14.02071 -13.99063 -13.96656 -13.94793 -10.01172 -10.00832 -10.00396 -9.99485 -9.98690 -9.98313 -9.97674 -9.97587 -9.97266 -9.96881 -9.95701 -9.94783 -9.94695 -9.94392 -9.94152 -9.94050 -9.93733 -9.93690 -9.93606 -9.93477 -9.93105 -9.92955 -9.87866 -9.87745 -9.19766 -7.88880 -7.02372 -7.00967 -7.00908 -5.90922 -5.90690 -5.90506 -1.12127 -1.00952 -0.98945 -0.94125 -0.92803 -0.89946 -0.86298 -0.84253 -0.82670 -0.82017 -0.79751 -0.78986 -0.77622 -0.76944 -0.75386 -0.71545 -0.70679 -0.70230 -0.69851 -0.68654 -0.68242 -0.66868 -0.63109 -0.61700 -0.59882 -0.58826 -0.58440 -0.57872 -0.56288 -0.56077 -0.55496 -0.54994 -0.51825 -0.51378 -0.50199 -0.49675 -0.49274 -0.48341 -0.47221 -0.46479 -0.46040 -0.45907 -0.45695 -0.44544 -0.44277 -0.43650 -0.43524 -0.42722 -0.42146 -0.41441 -0.41216 -0.40802 -0.40726 -0.40657 -0.40488 -0.39712 -0.39225 -0.38665 -0.38555 -0.38075 -0.36427 -0.36047 -0.36028 -0.35385 -0.35131 -0.34944 -0.34196 -0.33835 -0.33740 -0.32951 -0.32338 -0.32171 -0.31560 -0.31295 -0.31023 -0.30583 -0.30248 -0.29990 -0.28132 -0.26955 -0.26767 -0.26166 -0.25927 -0.25814 -0.25039 -0.24513 -0.24499 -0.24349 -0.22636 -0.22615 -0.22022 -0.19537 -0.17703 -0.16547</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="284">-0.15439 -0.09128 -0.07277 -0.07046 -0.06261 -0.05759 -0.05083 -0.04056 -0.03706 -0.02014 -0.00375 0.00658 0.02550 0.02742 0.05620 0.05996 0.06217 0.06393 0.06598 0.07550 0.08347 0.08496 0.08773 0.09650 0.10210 0.11135 0.11296 0.11631 0.11978 0.12069 0.12637 0.12746 0.12866 0.13101 0.13405 0.13780 0.13894 0.14437 0.14983 0.15581 0.15941 0.16556 0.16824 0.17471 0.17813 0.17941 0.18688 0.19154 0.19552 0.20131 0.20866 0.21112 0.21227 0.21481 0.22004 0.22275 0.22319 0.23327 0.23633 0.24254 0.24999 0.25347 0.25464 0.25775 0.25940 0.26408 0.26979 0.27169 0.27452 0.28808 0.29287 0.29518 0.29910 0.30594 0.30730 0.31005 0.31442 0.31666 0.32027 0.32345 0.32525 0.33003 0.33364 0.33902 0.34037 0.34226 0.34387 0.34613 0.35049 0.35250 0.36093 0.36424 0.36618 0.36785 0.37057 0.37400 0.37563 0.37869 0.38073 0.38316 0.38660 0.38911 0.39241 0.39501 0.39778 0.40002 0.40214 0.40301 0.40851 0.41355 0.41944 0.42384 0.42663 0.43370 0.43606 0.44182 0.44524 0.45447 0.46035 0.46677 0.46984 0.48124 0.48594 0.48958 0.49296 0.49822 0.51024 0.51349 0.52130 0.52613 0.53226 0.54526 0.55139 0.56007 0.56415 0.56844 0.57624 0.58234 0.58828 0.58928 0.59097 0.59529 0.59558 0.60268 0.61060 0.61419 0.61649 0.62937 0.63066 0.63529 0.64840 0.66451 0.67166 0.68056 0.68441 0.69214 0.70262 0.70913 0.71632 0.71793 0.72521 0.73082 0.74137 0.75020 0.76567 0.76800 0.78273 0.78999 0.80699 0.81088 0.82256 0.82967 0.83627 0.84052 0.85114 0.86676 0.87005 0.87720 0.88100 0.88590 0.89915 0.90056 0.90907 0.91633 0.92156 0.93118 0.94136 0.95098 0.95570 0.95694 0.95979 0.96797 0.98298 0.98599 0.99003 0.99716 1.00685 1.01723 1.02168 1.03135 1.03772 1.04893 1.05514 1.06059 1.06757 1.07191 1.08253 1.09668 1.10225 1.10911 1.13486 1.15178 1.15298 1.16106 1.17102 1.17622 1.20032 1.21159 1.22695 1.24398 1.25539 1.26708 1.28550 1.29821 1.33860 1.34790 1.36223 1.37259 1.40334 1.40747 1.43011 1.45042 1.46925 1.49284 1.50968 1.51664 1.56590 1.72843 1.80779 1.94349 5.05903 5.08295 5.13907 5.86443 5.89952 5.90677 7.36964 8.83343 22.22585 22.26569 22.30282 22.42361 22.47117 22.48853 22.49928 22.51378 22.53756 22.54418 22.54655 22.56318 22.57379 22.58960 22.61795 22.62550 22.62799 22.65051 22.65691 22.68515 22.69564 22.73536 22.75388 22.76570 31.46741 31.48455 31.56566 31.58842 31.59068 41.39831 41.41771 41.53827 41.54073 52.98078 191.60794 217.73867</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">Cl S F O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.024408 0.949059 -0.196625 -0.274306 -0.362379 -0.491369 -0.495308 -0.315519 -0.094134 -0.172322 -0.633946 -0.613734 0.187282 -0.685341 -0.703280 0.351594 0.231239 -0.024252 -0.313984 -0.377357 0.509369 -0.346453 -0.327153 -0.388572 0.393047 -0.073775 -0.358634 -0.382117 -0.214089 -0.238578 0.157535 0.271975 -0.288498 -0.326728 -0.204871 -0.189912 0.238244 0.211430 0.231807 0.243405 0.225956 0.204874 0.285621 0.262708 0.257388 0.335861 0.340243 0.235644 0.232952 0.320993 0.316734 0.241672 0.298727 0.291374 0.290767 0.263403 0.258402 0.238539 0.239797</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl S F O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.024408 0.949059 -0.196625 -0.274306 -0.362379 -0.491369 -0.495308 -0.315519 -0.094134 -0.172322 0.042157 0.023993 0.187282 -0.003860 -0.029045 0.351594 0.231239 -0.024252 -0.028362 -0.114650 0.509369 -0.346453 -0.069765 0.080024 0.393047 -0.073775 -0.116962 -0.083390 0.077285 0.052189 0.157535 0.271975 -0.025095 -0.068326 0.033668 0.049886</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.24895402e-01 -2.16696286e+00 4.32782328e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.50333180e+02 1.23970508e+01 3.21821185e+02 -3.24184051e+01 1.85944166e+01 2.39653100e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.5038 -0.0024 -0.0017 -0.0010 3.0825 7.5104 11.0353 13.4523 19.6634</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">9.7611 13.1582 19.6323 20.7751 27.6908 31.7533 41.5757 46.1338 52.7868 68.7609 69.6238 83.8298 90.6269 112.6067 118.7388 122.1451 140.5563 146.2697 156.0699 159.5611 177.9195 190.2934 206.5968 218.4198 229.7505 237.3987 241.4192 273.5847 283.6760 292.7049 300.3039 308.6173 313.9799 317.6564 341.2939 354.6225 374.0434 379.8523 382.4739 385.2779 387.5166 402.9860 405.5529 419.1556 433.7372 448.7379 452.3794 467.6776 488.2786 503.9941 510.0761 517.6324 519.1720 526.1691 529.2241 536.4978 549.7443 555.9825 575.3843 593.2200 617.3210 618.1193 634.4110 663.5305 670.7579 706.3680 713.3843 723.1477 724.8902 726.2219 736.5097 769.4577 800.2371 807.8728 813.8488 820.3687 823.2938 827.8809 841.7234 858.1824 858.6844 860.5612 887.7231 910.0741 944.7850 946.5160 947.2424 949.1544 959.3928 961.2879 982.9132 989.3279 990.3397 994.3052 996.4214 1020.5329 1023.5866 1034.9725 1049.7171 1049.9284 1085.7728 1105.3697 1119.6587 1119.8402 1129.7873 1144.9436 1162.0813 1174.7450 1187.8702 1191.7060 1209.4032 1215.8228 1217.4890 1218.6384 1249.2280 1250.1434 1259.8721 1289.0548 1297.1466 1335.5191 1351.8263 1365.0839 1373.0018 1387.3146 1392.2942 1397.5086 1403.9408 1408.2480 1432.3000 1445.7537 1449.3439 1453.9439 1460.6788 1461.3023 1470.0300 1473.1052 1478.1247 1485.9666 1532.7304 1552.2255 1562.8153 1569.6823 1592.8609 1593.9117 1599.2849 1603.6469 1610.9931 1617.5028 2943.5893 2979.9755 2997.7697 2998.3931 3079.6668 3094.5003 3101.0899 3110.7299 3130.9289 3144.9506 3154.5310 3158.8050 3160.7425 3168.9468 3172.3844 3174.3691 3174.7601 3182.3487 3184.6863 3554.4696 3568.0668 3709.1442 3730.3181</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">7.0732 6.8937 6.3455 5.9272 6.4181 7.1580 4.9801 4.6525 6.3265 8.1350 6.7009 5.9857 6.3378 9.1436 4.7130 4.6164 4.9571 9.9984 8.5604 4.7641 6.2547 6.6341 4.4220 4.5295 1.6996 3.4060 4.0094 1.0375 5.0955 12.0594 3.4903 3.1673 4.4168 3.5489 4.0879 5.4666 1.4346 6.4137 1.7979 2.6148 2.4669 5.3738 3.3130 6.4219 4.8380 3.4688 6.6071 3.6027 2.9694 1.9996 3.2858 4.7282 1.5126 1.7089 6.7670 2.3022 5.1048 4.0647 5.6236 4.9204 5.3003 5.3970 5.7578 6.5136 8.1927 3.4222 4.9078 3.6530 11.0784 5.4866 4.9758 1.3781 3.2432 2.9652 1.9289 6.2666 1.5779 5.5294 6.1937 1.3063 1.4826 2.5969 1.5071 1.5769 1.6559 1.9086 1.6022 5.5962 1.4782 2.4614 1.3327 3.6090 1.6263 1.3880 6.9583 2.0526 1.7006 2.9192 3.3147 2.4588 2.3933 1.9276 2.2059 1.3582 2.0427 1.3250 1.1408 2.2224 1.1245 3.4175 2.4574 1.2023 1.6831 3.3644 3.8634 1.5947 2.0704 3.4379 1.2939 3.1229 2.5083 1.2249 7.8325 1.2943 5.0289 4.1107 4.2618 2.5781 2.3337 4.3216 1.0586 2.7624 1.0921 1.2511 1.0766 2.2922 1.0624 2.1841 2.5344 7.3001 6.2709 1.7164 6.7850 7.3792 5.9253 3.4801 3.5252 2.1827 1.0551 1.0349 1.1049 1.0358 1.1004 1.0996 1.1006 1.0992 1.0904 1.0861 1.0877 1.0907 1.0902 1.0929 1.0954 1.0965 1.0952 1.1003 1.0959 1.0444 1.0437 1.1052 1.1058</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="171">0.0004 0.0007 0.0014 0.0015 0.0029 0.0043 0.0051 0.0058 0.0104 0.0227 0.0191 0.0248 0.0307 0.0683 0.0392 0.0406 0.0577 0.1260 0.1229 0.0715 0.1167 0.1415 0.1112 0.1273 0.0529 0.1131 0.1377 0.0458 0.2416 0.6087 0.1855 0.1777 0.2565 0.2110 0.2805 0.4050 0.1183 0.5452 0.1550 0.2287 0.2183 0.5142 0.3210 0.6648 0.5363 0.4115 0.7967 0.4643 0.4171 0.2993 0.5037 0.7464 0.2402 0.2788 1.1167 0.3904 0.9090 0.7403 1.0969 1.0202 1.1901 1.2149 1.3654 1.6896 2.1717 1.0060 1.4716 1.1255 3.4298 1.7049 1.5903 0.4807 1.2237 1.1402 0.7527 2.4849 0.6302 2.2329 2.5854 0.5668 0.6441 1.1331 0.6997 0.7695 0.8709 1.0075 0.8470 2.9704 0.8016 1.3401 0.7586 2.0812 0.9398 0.8085 4.0704 1.2595 1.0498 1.8424 2.1520 1.5970 1.6624 1.3877 1.6293 1.0035 1.5362 1.0234 0.9077 1.8070 0.9349 2.8595 2.1177 1.0471 1.4699 2.9438 3.5522 1.4684 1.9363 3.3657 1.2827 3.2818 2.7006 1.3449 8.6995 1.4677 5.7437 4.7302 4.9492 3.0123 2.8207 5.3220 1.3102 3.4406 1.3728 1.5740 1.3708 2.9307 1.3676 2.8415 3.5080 10.3630 9.0239 2.4916 10.1428 11.0456 8.9292 5.2730 5.3905 3.3647 5.3864 5.4146 5.8502 5.4866 6.1492 6.2039 6.2361 6.2666 6.2979 6.3295 6.3775 6.4120 6.4170 6.4665 6.4953 6.5102 6.5040 6.5654 6.5486 7.7744 7.8286 8.9590 9.0665</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="171">0.1398 0.0303 0.1930 0.1611 1.8747 1.4746 0.2957 0.3232 1.5527 0.2052 1.8892 1.0490 2.8738 0.6852 1.3593 1.1328 3.2785 9.6119 0.3491 0.6462 1.7619 3.0888 2.7955 0.5826 7.7469 14.7012 1.3201 0.5186 11.8752 5.1343 7.3309 6.9839 21.1506 4.1217 8.0262 12.6305 70.6340 1.1910 227.1162 50.6778 46.0808 12.6960 2.2415 62.5987 8.7415 13.9147 62.1870 8.4110 29.5339 31.2776 71.0343 3.0740 22.7247 7.5747 4.4561 30.0568 2.7663 7.4673 2.3611 22.4978 1.7819 1.9989 5.6207 2.4018 1.0193 2.2465 22.6791 8.9158 36.3936 44.3482 26.5012 79.8978 4.3360 65.0187 34.3845 107.3693 25.5432 15.8675 8.2367 17.3334 0.3974 2.3794 3.5350 1.0293 11.8189 11.6046 5.5163 51.8026 1.8236 11.8778 0.2163 47.1853 6.1079 0.9394 45.9071 4.3009 2.6411 86.3702 14.9154 37.2761 21.6032 6.7117 5.0925 6.8949 55.3811 25.6148 6.7370 6.5039 5.1693 29.9096 84.9121 53.6587 117.4926 13.2612 136.8746 5.4698 252.0450 2.4806 14.3598 9.5984 56.0051 34.7450 0.9069 33.0597 16.2521 161.8192 358.4297 28.2423 6.6998 148.1615 0.8543 42.1066 16.8620 214.0700 6.5772 3.8358 30.9455 260.8293 286.2555 21.5479 5.9848 183.7884 59.2379 0.8051 13.8861 347.8799 332.1406 486.7347 23.8502 15.8543 18.0576 19.6440 29.0161 13.6191 32.8391 32.8691 9.0489 2.1356 15.1228 9.8770 5.5862 1.6206 6.5799 4.2277 8.5726 18.8854 0.1877 57.4912 95.5507 59.6380 37.8770</array>
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                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
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                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
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                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
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                  <bond atomRefs2="a11 a47" order="S"/>
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                  <bond atomRefs2="a13 a14" order="S"/>
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                  <bond atomRefs2="a14 a39" order="S"/>
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                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
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                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
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                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
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                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">508.80430319999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H19ClN5O3S.C6H4FO/c1-18(2)23-16(20)22-17(21)24(18)12-5-8-15(14(19)9-12)27-10-11-3-6-13(7-4-11)28(25)26;7-5-3-1-2-4-6(5)8/h3-9H,10,20-21H2,1-2H3;1-4H">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
