<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290618</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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>
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                        y3="-1.86608"
                        z3="0.20471"/>
                  <atom elementType="O"
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                        x3="-0.4327"
                        y3="-0.55196"
                        z3="1.42895"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.61619"
                        y3="-2.59579"
                        z3="-0.37863"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.56742"
                        y3="-2.62819"
                        z3="1.02317"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.14244"
                        y3="-0.63215"
                        z3="1.21428"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.26762"
                        y3="-0.11949"
                        z3="0.34112"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.49291"
                        y3="-0.31553"
                        z3="-0.97517"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.70047"
                        y3="-1.03686"
                        z3="-1.08277"/>
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                        id="a9"
                        x3="-2.56415"
                        y3="-0.91823"
                        z3="0.40126"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.45897"
                        y3="1.38029"
                        z3="0.57021"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.04256"
                        y3="0.29124"
                        z3="-2.11657"/>
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                        id="a12"
                        x3="-0.40833"
                        y3="0.2003"
                        z3="-3.36163"/>
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                        id="a13"
                        x3="1.33246"
                        y3="-1.12786"
                        z3="-2.33843"/>
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                        y3="-0.52262"
                        z3="-3.46713"/>
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                        id="a15"
                        x3="-3.36854"
                        y3="-0.78036"
                        z3="1.54638"/>
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                        id="a16"
                        x3="-2.67426"
                        y3="2.01232"
                        z3="0.27284"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.9470"
                        y3="-1.81167"
                        z3="-0.6052"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.38655"
                        y3="2.13454"
                        z3="1.06735"/>
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                        z3="-4.56241"/>
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                        z3="0.47705"/>
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                        x3="-4.13164"
                        y3="-2.54632"
                        z3="-0.47777"/>
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                        x3="-0.53197"
                        y3="3.50919"
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                        x3="-4.9335"
                        y3="-2.39883"
                        z3="0.6563"/>
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                        id="a25"
                        x3="-1.74543"
                        y3="4.13819"
                        z3="0.97728"/>
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                        id="a26"
                        x3="3.40992"
                        y3="-0.00423"
                        z3="1.1261"/>
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                        id="a27"
                        x3="3.63973"
                        y3="1.12917"
                        z3="1.94125"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.42156"
                        y3="-0.46272"
                        z3="0.26029"/>
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                        id="a29"
                        x3="4.86481"
                        y3="1.79034"
                        z3="1.87061"/>
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                        x3="5.63708"
                        y3="0.21826"
                        z3="0.20695"/>
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                        id="a31"
                        x3="5.86664"
                        y3="1.34624"
                        z3="1.00194"/>
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                        id="a32"
                        x3="-1.97444"
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                        z3="-2.03239"/>
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                        x3="2.27172"
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                        z3="-2.43406"/>
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                        y3="-0.60632"
                        z3="-4.42639"/>
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                        id="a35"
                        x3="-0.68128"
                        y3="-1.49167"
                        z3="1.73834"/>
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                        id="a36"
                        x3="-3.06281"
                        y3="-0.09527"
                        z3="2.34019"/>
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                        id="a37"
                        x3="-3.51702"
                        y3="1.43714"
                        z3="-0.11137"/>
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                        id="a38"
                        x3="-2.32736"
                        y3="-1.95498"
                        z3="-1.49122"/>
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                        id="a39"
                        x3="0.56052"
                        y3="1.6434"
                        z3="1.29667"/>
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                        z3="-4.31906"/>
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                        z3="-5.01959"/>
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                        z3="-5.34156"/>
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                        z3="2.56089"/>
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                        z3="0.24756"/>
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                        x3="-4.42211"
                        y3="-3.24136"
                        z3="-1.2644"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.30349"
                        y3="4.08993"
                        z3="1.66068"/>
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                        id="a48"
                        x3="-5.85298"
                        y3="-2.97401"
                        z3="0.75469"/>
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                        id="a49"
                        x3="-1.85776"
                        y3="5.20911"
                        z3="1.13667"/>
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                        id="a50"
                        x3="2.87307"
                        y3="1.48202"
                        z3="2.62437"/>
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                        id="a51"
                        x3="4.28286"
                        y3="-1.36427"
                        z3="-0.3454"/>
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                        id="a52"
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                        y3="2.66212"
                        z3="2.50024"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.41966"
                        y3="-0.1405"
                        z3="-0.46213"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.81729"
                        y3="1.86788"
                        z3="0.95024"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
               </bondArray>
               <formula concise="C26H23NO3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.34809999999965</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/C26H23NO3S/c1-20-17-18-25(31(29,30)27-23-15-9-4-10-16-23)24(19-20)26(28,21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-19,27-28H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,24,25,31,20,22,21,23,29,30,15,17,16,18,27,28,14,13,11,12,9,10,26,7,8,6,5,2,3,4,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(21,22)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.1,30.1/rA:54SOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s1s7;s6;s6;s7;s11;s8;s12s13;s9;s10;s9;s10;s12;s15;s16;s17;s18;s20s22;s21s23;s5;s26;s26;s27;s28;s29s30;s11;s13;s14;s2;s15;s16;s17;s18;s5;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
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            <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-19599.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=000290618.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000290618</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">32 16 16 16 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 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="54">31.9720718 15.9949146 15.9949146 15.9949146 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 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="54">0 0 0 0 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 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="54">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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 1 2 2 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">3 4 5 8 6 35 26 40 7 9 10 8 11 13 15 17 16 18 12 32 14 19 14 33 34 20 36 21 37 22 38 23 39 41 42 43 24 44 25 45 24 46 25 47 48 49 27 28 29 50 30 51 31 52 31 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4516 1.4594 1.717 1.7299 1.4379 1.0201 1.4172 1.0379 1.5399 1.524 1.5292 1.3986 1.4047 1.4087 1.4062 1.3992 1.4017 1.4022 1.4003 1.0912 1.407 1.4912 1.3893 1.1012 1.0885 1.3952 1.0922 1.3977 1.0903 1.3998 1.0906 1.3974 1.0912 1.0998 1.1014 1.0991 1.3999 1.0891 1.3985 1.0887 1.3967 1.0891 1.3983 1.0891 1.089 1.0885 1.4149 1.4083 1.3939 1.0858 1.3943 1.0949 1.3984 1.0897 1.3989 1.0903 1.0856</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">3 3 3 4 4 5 6 1 1 26 2 2 2 7 7 9 6 6 8 1 1 7 6 6 15 6 6 16 7 7 12 11 11 14 8 8 14 12 12 13 9 9 20 10 10 21 9 9 22 10 10 23 12 12 12 41 41 42 15 15 24 16 16 25 17 17 24 18 18 25 20 20 22 21 21 23 5 5 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">4 5 8 5 8 8 35 26 40 40 7 9 10 9 10 10 8 11 11 7 13 13 15 17 17 16 18 18 12 32 32 14 19 19 14 33 33 13 34 34 20 36 36 21 37 37 22 38 38 23 39 39 41 42 43 42 43 43 24 44 44 25 45 45 24 46 46 25 47 47 22 48 48 23 49 49 27 28 28 29 50 50 30 51 51 31 52 52 31 53 53 30 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">117.0412 108.2671 107.3311 106.5005 111.6426 105.4134 111.4092 127.864 117.1002 114.9976 108.4381 107.8488 104.732 113.2671 108.4132 113.6819 124.1045 116.2786 119.6147 125.9337 115.0716 118.9934 117.8657 122.6188 119.4629 121.2603 119.0108 119.7209 121.1467 119.5871 119.263 119.1523 120.343 120.5009 121.4797 119.5591 118.9604 119.6096 120.2718 120.1185 120.3192 119.5533 120.1273 119.9778 120.4682 119.5526 120.0799 120.8505 119.0665 120.1033 119.7484 120.1479 112.3206 110.7927 112.6692 106.9584 106.8138 106.9437 120.0267 119.9455 120.0272 120.2424 119.7815 119.976 120.2895 119.6618 120.0466 120.1219 119.804 120.074 119.8156 120.0299 120.1533 119.8329 120.0874 120.0797 117.6669 122.4423 119.8893 119.5726 120.5377 119.8883 119.3904 121.1425 119.4326 120.6963 119.4856 119.8181 121.0048 119.2415 119.7529 119.4411 120.2881 120.2693</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="139">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">3 3 4 4 8 8 3 3 4 4 5 5 35 35 35 1 1 40 40 2 2 9 9 10 10 2 2 7 7 10 10 2 2 7 7 9 9 6 6 11 11 6 6 8 8 1 1 7 7 6 6 17 17 6 6 15 15 6 6 18 18 6 6 16 16 7 7 32 32 11 11 19 19 11 11 11 14 14 14 8 8 33 33 9 9 36 36 10 10 37 37 9 9 38 38 10 10 39 39 15 15 44 44 16 16 45 45 17 17 46 46 18 18 47 47 5 5 28 28 5 5 27 27 26 26 50 50 26 26 51 51 27 27 52 52 28 28 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 26 26 26 26 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 14 14 14 14 19 19 19 19 19 19 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">26 40 26 40 26 40 7 13 7 13 7 13 7 9 10 27 28 27 28 8 11 8 11 8 11 15 17 15 17 15 17 16 18 16 18 16 18 1 13 1 13 12 32 12 32 14 33 14 33 20 36 20 36 22 38 22 38 21 37 21 37 23 39 23 39 14 19 14 19 13 34 13 34 41 42 43 41 42 43 12 34 12 34 24 44 24 44 25 45 25 45 24 46 24 46 25 47 25 47 22 48 22 48 23 49 23 49 20 48 20 48 21 49 21 49 29 50 29 50 30 51 30 51 31 52 31 52 31 53 31 53 30 54 30 54 29 54 29 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">25.0466 -157.3294 151.709 -30.667 -89.5615 88.0625 173.8247 -5.7609 44.3159 -135.2697 -70.9208 109.4936 -99.7216 23.2896 144.6876 170.5648 -8.9759 -7.1015 173.3579 11.5078 -167.9455 -108.1652 72.3814 124.6811 -54.7722 61.7955 -115.5513 -178.1948 4.4583 -53.8595 128.7937 -143.8541 37.1784 100.5377 -78.4297 -26.3772 154.6554 1.5622 -178.8669 -179.0016 0.5693 178.7392 -0.6108 -0.7401 179.9098 179.3761 -0.2984 -0.2403 -179.9148 -178.2649 1.5888 -0.8315 179.0223 178.203 -1.1473 0.8969 -178.4534 -179.1997 1.2297 -0.2395 -179.8101 179.3474 -0.8654 0.3638 -179.849 0.5588 179.8529 179.9109 -0.795 -0.2169 179.9063 -179.5098 0.6133 35.5602 -83.9884 156.2472 -145.1553 95.2961 -24.4683 0.0628 179.9399 179.7393 -0.3837 0.2597 179.9741 -179.5932 0.1212 0.0194 -179.8327 179.5939 -0.2582 -0.3955 -179.8773 178.9663 -0.5155 -0.2679 179.8718 179.9457 0.0854 0.2489 179.8592 -179.4653 0.145 0.0778 -179.9136 179.9296 -0.0618 -0.1819 -179.7917 179.2978 -0.312 0.0465 -179.9621 179.9065 -0.1022 -178.9804 1.4489 0.5724 -178.9983 178.8389 -3.3112 -0.6918 177.1581 0.0916 -179.9009 179.6651 -0.3273 0.1524 179.8265 -177.7347 1.9394 -0.6286 179.8266 179.3638 -0.181 0.5068 -179.9483 -179.1657 0.3792</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">300</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 27966 NPrTT= 142497 LenC2= 23868 LenP2D= 72203.</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= 364 RedAO= T EigKep= 4.05D-04 NBF= 364</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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 22 out of a maximum of 300</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="156">0.00311 0.00495 0.00680 0.00688 0.00853 0.01093 0.01354 0.01442 0.01476 0.01572 0.01608 0.01645 0.01813 0.01916 0.02006 0.02037 0.02048 0.02051 0.02060 0.02063 0.02073 0.02087 0.02092 0.02095 0.02098 0.02102 0.02105 0.02108 0.02109 0.02109 0.02113 0.02115 0.02115 0.02118 0.02119 0.02123 0.02128 0.02132 0.02138 0.02143 0.02149 0.02222 0.02259 0.02757 0.06686 0.07165 0.07267 0.07356 0.07573 0.09052 0.09262 0.10535 0.11084 0.13757 0.14615 0.15871 0.15964 0.15989 0.15991 0.15996 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16010 0.16017 0.16019 0.16035 0.16067 0.16138 0.18081 0.18768 0.19892 0.21092 0.21939 0.22000 0.22001 0.22009 0.22035 0.22055 0.22217 0.23334 0.23493 0.23552 0.23619 0.24048 0.24398 0.24999 0.25678 0.26330 0.27088 0.28807 0.29674 0.29789 0.30522 0.31662 0.33339 0.33519 0.33528 0.33703 0.33781 0.34078 0.34560 0.34654 0.34707 0.34766 0.34790 0.34832 0.34854 0.34914 0.34920 0.34925 0.34944 0.34972 0.34986 0.35047 0.35135 0.35321 0.35387 0.39874 0.40423 0.40906 0.41493 0.41562 0.41673 0.41743 0.41865 0.41987 0.42401 0.44291 0.44583 0.44655 0.45061 0.45188 0.45291 0.45413 0.45687 0.45828 0.45843 0.45916 0.46065 0.46089 0.46268 0.46593 0.46833 0.47452 0.52052 0.61536 0.87832 1.67386</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.97624218D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00150124 0.00000086</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000050 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="290">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 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 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</array>
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                     </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">0.000165 0.000026 0.006733 0.001501</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">-5.717583e-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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 1 2 2 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">3 4 5 8 6 35 26 40 7 9 10 8 11 13 15 17 16 18 12 32 14 19 14 33 34 20 36 21 37 22 38 23 39 41 42 43 24 44 25 45 24 46 25 47 48 49 27 28 29 50 30 51 31 52 31 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.6213 1.6423 1.9683 1.9322 1.4828 1.0128 1.4207 1.0441 1.5589 1.5466 1.5471 1.4179 1.4198 1.4072 1.4212 1.4142 1.4163 1.4167 1.4165 1.0947 1.416 1.5172 1.4081 1.0953 1.0956 1.409 1.0954 1.4137 1.0958 1.4143 1.0945 1.4114 1.0938 1.1039 1.1072 1.1033 1.4157 1.0956 1.4128 1.0958 1.4114 1.0956 1.4145 1.0959 1.0957 1.0957 1.4262 1.4243 1.4096 1.0974 1.4088 1.0933 1.4158 1.0956 1.4169 1.0954 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">3 3 3 4 4 5 6 1 1 26 2 2 2 7 7 9 6 6 8 1 1 7 6 6 15 6 6 16 7 7 12 11 11 14 8 8 14 12 12 13 9 9 20 10 10 21 9 9 22 10 10 23 12 12 12 41 41 42 15 15 24 16 16 25 17 17 24 18 18 25 20 20 22 21 21 23 5 5 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">4 5 8 5 8 8 35 26 40 40 7 9 10 9 10 10 8 11 11 7 13 13 15 17 17 16 18 18 12 32 32 14 19 19 14 33 33 13 34 34 20 36 36 21 37 37 22 38 38 23 39 39 41 42 43 42 43 43 24 44 44 25 45 45 24 46 46 25 47 47 22 48 48 23 49 49 27 28 28 29 50 50 30 51 51 31 52 52 31 53 53 30 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">118.2576 106.841 106.0971 105.8272 111.4359 107.9289 108.3333 114.099 99.6414 114.6524 109.9961 107.9511 105.1376 111.5057 109.894 112.1359 125.8502 118.8455 115.2556 125.0818 111.547 123.3421 117.517 123.5009 118.9427 121.6033 119.554 118.8158 123.4826 117.9119 118.6023 118.4588 120.439 121.098 119.2625 119.1705 121.5662 120.1949 120.257 119.5475 120.6154 119.1437 120.2398 120.6367 119.7184 119.6309 120.4504 120.2513 119.296 120.6472 119.2129 120.101 111.5194 110.8434 111.5344 107.201 108.1828 107.3567 120.14 119.7711 120.0885 120.2214 119.6585 120.1184 120.3252 119.6101 120.0617 120.2737 119.7461 119.979 119.5253 120.2252 120.2482 119.4036 120.3018 120.292 121.5756 118.7187 119.6561 120.0518 119.6901 120.2521 119.7381 118.9024 121.3567 120.1254 119.775 120.0934 120.5167 119.5294 119.9468 119.8625 120.037 120.1003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="138">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">3 3 4 4 8 8 3 3 4 4 5 5 35 35 35 1 1 40 40 2 2 9 9 10 10 2 2 7 7 10 10 2 2 7 7 9 9 6 6 11 11 6 6 8 8 1 1 7 7 6 6 17 17 6 6 15 15 6 6 18 18 6 6 16 16 7 7 32 32 11 11 19 19 11 11 11 14 14 14 8 8 33 33 9 9 36 36 10 10 37 37 9 9 38 38 10 10 39 39 15 15 44 44 16 16 45 45 17 17 46 46 18 18 47 47 5 5 28 28 5 5 27 27 26 26 50 50 26 26 51 51 27 27 52 52 28 28 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 26 26 26 26 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 14 14 14 14 19 19 19 19 19 19 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">26 40 26 40 26 40 7 13 7 13 7 13 7 9 10 27 28 27 28 8 11 8 11 8 11 15 17 15 17 15 17 16 18 16 18 16 18 1 13 1 13 12 32 12 32 14 33 14 33 20 36 20 36 22 38 22 38 21 37 21 37 23 39 23 39 14 19 14 19 13 34 13 34 41 42 43 41 42 43 12 34 12 34 24 44 24 44 25 45 25 45 24 46 24 46 25 47 25 47 22 48 22 48 23 49 23 49 20 48 20 48 21 49 21 49 29 50 29 50 30 51 30 51 31 52 31 52 31 53 31 53 30 54 30 54 29 54 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">47.3925 170.0402 174.2591 -63.0932 -66.3366 56.3111 174.3285 -7.5828 44.3368 -137.5745 -71.4478 106.6409 -84.9206 36.9475 156.8132 109.6688 -72.9016 -4.3576 173.0721 26.527 -156.1388 -93.2022 84.132 141.8177 -40.8481 55.9062 -121.7821 176.8373 -0.851 -59.4429 122.8687 -147.3373 34.5696 94.3276 -83.7655 -30.2893 151.6176 -4.0259 178.1022 178.5559 0.6839 -177.9086 2.757 -0.2976 -179.6319 -178.7359 1.5712 -0.6081 179.699 -178.0334 1.5667 -0.2361 179.364 178.0127 -1.4292 0.3555 -179.0864 -177.9333 3.4312 0.1735 -178.462 178.1457 -4.1202 -0.0007 177.7334 -0.1516 179.1094 179.1785 -1.5605 0.2514 -179.4783 -179.0046 1.2657 36.1114 -83.2466 157.1889 -144.6473 95.9946 -23.5698 0.1093 179.8409 179.7946 -0.4738 -0.0432 179.7424 -179.6389 0.1467 -0.0272 -179.5612 178.6095 -0.9245 -0.1974 -179.5665 179.2498 -0.1193 -0.3193 179.2788 -178.0334 1.5647 0.2049 179.7894 -179.58 0.0046 -0.2912 -179.7016 179.2406 -0.1698 -0.0857 -179.6701 179.2806 -0.3039 0.4633 179.8738 -179.1338 0.2766 175.1352 -3.9774 -2.2709 178.6166 -176.9575 2.4505 0.5226 179.9306 2.4462 -178.4616 -178.4463 0.6459 1.0512 -179.9236 -178.342 0.6833 -0.8723 179.2777 -179.9617 0.1884 -0.8881 178.9618 -179.9093</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="1.505128"
                                 y3="-1.866076"
                                 z3="0.204713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.432695"
                                 y3="-0.551956"
                                 z3="1.428948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.616194"
                                 y3="-2.595791"
                                 z3="-0.378625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.567417"
                                 y3="-2.628186"
                                 z3="1.023174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.14244"
                                 y3="-0.632152"
                                 z3="1.214278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.267618"
                                 y3="-0.119493"
                                 z3="0.341121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.492907"
                                 y3="-0.315527"
                                 z3="-0.975169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.700468"
                                 y3="-1.036864"
                                 z3="-1.082772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.564154"
                                 y3="-0.918233"
                                 z3="0.401262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.458966"
                                 y3="1.380294"
                                 z3="0.570213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.04256"
                                 y3="0.291242"
                                 z3="-2.116569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.408332"
                                 y3="0.200304"
                                 z3="-3.361634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.332464"
                                 y3="-1.127855"
                                 z3="-2.338434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.79412"
                                 y3="-0.522623"
                                 z3="-3.467133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.368537"
                                 y3="-0.780358"
                                 z3="1.546379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.674255"
                                 y3="2.012324"
                                 z3="0.272837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.946998"
                                 y3="-1.811674"
                                 z3="-0.605203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.386545"
                                 y3="2.134541"
                                 z3="1.067352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.009479"
                                 y3="0.84866"
                                 z3="-4.562405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.548012"
                                 y3="-1.515007"
                                 z3="1.671174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.814344"
                                 y3="3.387916"
                                 z3="0.477045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.131642"
                                 y3="-2.54632"
                                 z3="-0.477771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.531973"
                                 y3="3.50919"
                                 z3="1.272387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.933503"
                                 y3="-2.39883"
                                 z3="0.656296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.745434"
                                 y3="4.138185"
                                 z3="0.977281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.409921"
                                 y3="-0.004232"
                                 z3="1.126097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.639734"
                                 y3="1.129167"
                                 z3="1.941254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.421555"
                                 y3="-0.462723"
                                 z3="0.260294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.864809"
                                 y3="1.790343"
                                 z3="1.870613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.637083"
                                 y3="0.218256"
                                 z3="0.20695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.866635"
                                 y3="1.346238"
                                 z3="1.00194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.974442"
                                 y3="0.852689"
                                 z3="-2.03239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.271722"
                                 y3="-1.694652"
                                 z3="-2.434056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.301689"
                                 y3="-0.606321"
                                 z3="-4.426393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.681282"
                                 y3="-1.491665"
                                 z3="1.73834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.062806"
                                 y3="-0.09527"
                                 z3="2.340188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.517019"
                                 y3="1.43714"
                                 z3="-0.111368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.327358"
                                 y3="-1.954981"
                                 z3="-1.491215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.560515"
                                 y3="1.643402"
                                 z3="1.29667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.523783"
                                 y3="-0.268008"
                                 z3="1.963843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.506667"
                                 y3="1.799047"
                                 z3="-4.319062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.769943"
                                 y3="0.196107"
                                 z3="-5.019592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.26623"
                                 y3="1.069053"
                                 z3="-5.341564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.166201"
                                 y3="-1.403799"
                                 z3="2.560892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.760567"
                                 y3="3.875077"
                                 z3="0.247562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.422108"
                                 y3="-3.241363"
                                 z3="-1.264403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.303493"
                                 y3="4.089934"
                                 z3="1.660681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.852984"
                                 y3="-2.974009"
                                 z3="0.754692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.857761"
                                 y3="5.209105"
                                 z3="1.136674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.873067"
                                 y3="1.482022"
                                 z3="2.624367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.282862"
                                 y3="-1.364268"
                                 z3="-0.345402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.040877"
                                 y3="2.662124"
                                 z3="2.500237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.419656"
                                 y3="-0.140504"
                                 z3="-0.462128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.817292"
                                 y3="1.867878"
                                 z3="0.950236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                        </bondArray>
                        <formula concise="C26H23NO3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">406.34809999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H23NO3S/c1-20-17-18-25(31(29,30)27-23-15-9-4-10-16-23)24(19-20)26(28,21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-19,27-28H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,24,25,31,20,22,21,23,29,30,15,17,16,18,27,28,14,13,11,12,9,10,26,7,8,6,5,2,3,4,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(21,22)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.1,30.1/rA:54SOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s1s7;s6;s6;s7;s11;s8;s12s13;s9;s10;s9;s10;s12;s15;s16;s17;s18;s20s22;s21s23;s5;s26;s26;s27;s28;s29s30;s11;s13;s14;s2;s15;s16;s17;s18;s5;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1992515 0.1092761 0.1001230</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-9.98594 -9.94847 -9.94655 -9.94340 -9.93608 -9.92909 -9.92426 -9.92087 -9.91936 -9.91859 -9.91326 -9.91289 -9.91244 -9.91216 -9.91203 -9.90854 -9.90797 -9.90762 -9.90738 -9.90568 -9.90406 -9.89825 -9.89780 -9.89379 -9.88808 -9.88630 -7.93930 -5.95905 -5.95677 -5.95489 -1.09307 -0.97231 -0.94777 -0.85844 -0.82199 -0.79836 -0.78921 -0.76955 -0.75036 -0.73699 -0.69906 -0.69053 -0.68909 -0.68550 -0.68280 -0.67350 -0.66163 -0.62779 -0.60786 -0.57950 -0.56854 -0.56340 -0.56004 -0.55158 -0.54820 -0.53390 -0.51955 -0.51276 -0.49196 -0.48066 -0.47627 -0.47117 -0.45664 -0.43923 -0.43501 -0.43416 -0.42446 -0.41586 -0.40840 -0.40673 -0.40323 -0.40033 -0.39736 -0.39320 -0.39177 -0.38759 -0.38355 -0.38164 -0.38053 -0.36844 -0.35703 -0.34924 -0.34755 -0.34171 -0.33772 -0.33109 -0.33034 -0.32480 -0.31830 -0.31643 -0.31136 -0.30858 -0.30234 -0.29328 -0.28604 -0.27804 -0.26839 -0.26663 -0.26247 -0.25036 -0.24678 -0.24125 -0.23785 -0.23104 -0.22681 -0.22110 -0.21322 -0.18125</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="251">-0.07545 -0.06322 -0.05335 -0.04741 -0.04210 -0.03437 -0.02810 -0.01744 -0.00299 0.03280 0.04594 0.05875 0.07707 0.07791 0.08336 0.08780 0.09048 0.09444 0.10109 0.10427 0.11023 0.11340 0.11943 0.12356 0.12883 0.13072 0.13320 0.13434 0.13819 0.14321 0.14623 0.14867 0.15031 0.15190 0.15577 0.15894 0.16642 0.17350 0.17640 0.17836 0.18767 0.19313 0.20410 0.20687 0.20740 0.21460 0.22153 0.22335 0.22536 0.22982 0.23588 0.23884 0.24728 0.24752 0.25234 0.25656 0.25914 0.26157 0.27023 0.27604 0.28287 0.28918 0.29069 0.29321 0.29727 0.30020 0.30685 0.30994 0.31226 0.32041 0.32470 0.33129 0.33382 0.34250 0.34567 0.34612 0.35007 0.35401 0.35848 0.36277 0.36905 0.37101 0.37208 0.37414 0.37563 0.37835 0.38238 0.38432 0.38880 0.39259 0.39447 0.40107 0.40320 0.40661 0.41142 0.41412 0.41644 0.42053 0.42450 0.43222 0.43528 0.43741 0.44149 0.44611 0.45122 0.45581 0.45847 0.47085 0.47694 0.47956 0.48368 0.49282 0.49527 0.50503 0.50801 0.51285 0.51771 0.52661 0.52923 0.53524 0.54158 0.54853 0.56637 0.58042 0.58980 0.59418 0.59934 0.60905 0.62019 0.62777 0.62858 0.63110 0.63529 0.64206 0.64245 0.64987 0.65391 0.65897 0.66242 0.66978 0.67414 0.68575 0.69393 0.69856 0.71342 0.71846 0.72777 0.73151 0.74247 0.74300 0.76024 0.76727 0.79466 0.80858 0.82459 0.83257 0.84517 0.85970 0.87740 0.88328 0.88525 0.90062 0.90646 0.91096 0.91518 0.92238 0.92841 0.93182 0.94606 0.95042 0.96135 0.96996 0.97540 0.98724 0.99708 1.00274 1.01305 1.02052 1.02307 1.03791 1.04251 1.06412 1.06996 1.08406 1.08928 1.10686 1.11687 1.12967 1.13561 1.14490 1.15123 1.17039 1.19617 1.19951 1.21407 1.21725 1.23385 1.25894 1.27697 1.28411 1.30008 1.30113 1.33710 1.37244 1.38100 1.39069 1.41577 1.42895 1.45751 1.49472 1.51734 1.53316 1.53469 1.59851 1.71386 1.88871 5.10153 5.11905 5.27698 7.50863 22.27472 22.28481 22.38146 22.39222 22.54976 22.55342 22.56195 22.56402 22.56718 22.57121 22.57360 22.59986 22.63586 22.65047 22.65429 22.67280 22.68817 22.69646 22.70478 22.71463 22.72885 22.76285 22.79411 22.80100 22.80382 22.81995 31.54090 41.53957 41.56119 41.61468 191.78685</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="364">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.3539 3.9219 -2.9507</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5608</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-177.1557 -193.8385 -170.6765</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.5873 -2.5309 7.7715</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4012 -13.2816 9.8804 11.5873 -2.5309 7.7715</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-100.4077 110.4459 -58.2202 -64.2744 15.7243 -9.2488 -25.4389 11.2355 5.5446 26.0161</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9104.3039 -3851.5641 -2997.5635 96.2989 -479.6324 -169.9971 -105.8508 -288.4548 -260.1907 -2124.6179 -2127.5383 -1202.3566 -12.3999 -13.7400 -30.3541</array>
                  </list>
               </module>
               <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="S"
                                 id="a1"
                                 x3="1.439307"
                                 y3="-2.09151"
                                 z3="0.440342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.482724"
                                 y3="-0.321571"
                                 z3="1.689632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.579161"
                                 y3="-2.997427"
                                 z3="-0.272917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.268439"
                                 y3="-2.853234"
                                 z3="1.30409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.364205"
                                 y3="-0.910617"
                                 z3="1.714799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.289925"
                                 y3="0.030401"
                                 z3="0.496633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.428261"
                                 y3="-0.121093"
                                 z3="-0.793664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.683247"
                                 y3="-0.986929"
                                 z3="-0.953071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.525366"
                                 y3="-0.89943"
                                 z3="0.465774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.681498"
                                 y3="1.513612"
                                 z3="0.697034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.790247"
                                 y3="0.619158"
                                 z3="-1.949936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.103794"
                                 y3="0.524014"
                                 z3="-3.185369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.401518"
                                 y3="-1.109868"
                                 z3="-2.156906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.004737"
                                 y3="-0.35232"
                                 z3="-3.27559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.36436"
                                 y3="-0.914855"
                                 z3="1.612771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.913485"
                                 y3="2.026627"
                                 z3="0.222636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.828869"
                                 y3="-1.758553"
                                 z3="-0.615746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.774546"
                                 y3="2.395789"
                                 z3="1.334358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.562758"
                                 y3="1.33302"
                                 z3="-4.384003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.484096"
                                 y3="-1.768166"
                                 z3="1.671359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.231851"
                                 y3="3.395208"
                                 z3="0.378507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.954209"
                                 y3="-2.613324"
                                 z3="-0.558183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.091777"
                                 y3="3.761725"
                                 z3="1.494323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.785432"
                                 y3="-2.621328"
                                 z3="0.582488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.320885"
                                 y3="4.269537"
                                 z3="1.012388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.504173"
                                 y3="-0.25553"
                                 z3="1.176438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.507966"
                                 y3="1.147601"
                                 z3="0.921051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.683876"
                                 y3="-1.017958"
                                 z3="0.940588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.688095"
                                 y3="1.782272"
                                 z3="0.483442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.846585"
                                 y3="-0.378137"
                                 z3="0.467977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.858235"
                                 y3="1.021313"
                                 z3="0.246548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.639152"
                                 y3="1.3061"
                                 z3="-1.873643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.253353"
                                 y3="-1.796923"
                                 z3="-2.202563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.562225"
                                 y3="-0.442443"
                                 z3="-4.214415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.522259"
                                 y3="-1.325678"
                                 z3="1.816102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.126313"
                                 y3="-0.258383"
                                 z3="2.456678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.636726"
                                 y3="1.352552"
                                 z3="-0.249936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.188716"
                                 y3="-1.774981"
                                 z3="-1.50332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.162245"
                                 y3="1.999467"
                                 z3="1.736425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.575652"
                                 y3="-0.274822"
                                 z3="1.968021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.935344"
                                 y3="2.327536"
                                 z3="-4.082664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.389497"
                                 y3="0.819935"
                                 z3="-4.912416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.253745"
                                 y3="1.477293"
                                 z3="-5.111886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.119139"
                                 y3="-1.771868"
                                 z3="2.564176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.192689"
                                 y3="3.773581"
                                 z3="0.011874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.17245"
                                 y3="-3.278468"
                                 z3="-1.400985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.384367"
                                 y3="4.428619"
                                 z3="2.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.65383"
                                 y3="-3.287934"
                                 z3="0.627963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.568365"
                                 y3="5.329495"
                                 z3="1.13825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.592723"
                                 y3="1.73166"
                                 z3="1.080877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.667587"
                                 y3="-2.092491"
                                 z3="1.141643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.692692"
                                 y3="2.864473"
                                 z3="0.312879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.75158"
                                 y3="-0.96801"
                                 z3="0.28656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.771189"
                                 y3="1.514363"
                                 z3="-0.104859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                        </bondArray>
                        <formula concise="C26H23NO3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">406.34809999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H23NO3S/c1-20-17-18-25(31(29,30)27-23-15-9-4-10-16-23)24(19-20)26(28,21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-19,27-28H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,24,25,31,20,22,21,23,29,30,15,17,16,18,27,28,14,13,11,12,9,10,26,7,8,6,5,2,3,4,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(21,22)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.1,30.1/rA:54SOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s1s7;s6;s6;s7;s11;s8;s12s13;s9;s10;s9;s10;s12;s15;s16;s17;s18;s20s22;s21s23;s5;s26;s26;s27;s28;s29s30;s11;s13;s14;s2;s15;s16;s17;s18;s5;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1899377 0.1082891 0.0964790</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= 344 345 345 346 346 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 27966 NPrTT= 142497 LenC2= 23732 LenP2D= 71468.</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= 364 RedAO= T EigKep= 4.32D-04 NBF= 364</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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= 343 343 344 345 347 MxSgAt= 54 MxSgA2= 54.</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">-1680.24486401421</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.19825824030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.046605773901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.70239949399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.504141253682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.91108081174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208681317752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.01828969878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107208887043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.03030112737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012011428588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.03176050161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001459374235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.03225751161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000497010006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.03230032850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042816887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.03230451625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004187749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.03211099820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000193518048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.03213370704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022708837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.03212996838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003738658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.03213416329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004194910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.03213427209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.03213427373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.03213427383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.03213427380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.03213427375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000051</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">-1681.03213427</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.675984608448e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.053874940399e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.878701481647e+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=      420514 IEndB=      420514 NGot=   402653184 MDV=   402382171</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402382171 LenY=   402249234</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">-1.71295760e+00 1.54300525e+00 -1.16090036e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">16 8 8 8 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 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">-0.015493442 0.110196025 0.014283826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010397370 -0.005999393 0.036493865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.132312516 -0.087285454 -0.070350742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.096556445 -0.107652018 0.087260684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023480890 0.034362755 0.037584441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000709467 0.002870435 -0.004793882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017782216 0.005648040 0.010119809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021114339 0.026372250 -0.052128515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004010637 0.005934031 -0.005270627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005196399 -0.005482380 -0.002377915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003519835 -0.001073900 -0.001937783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055226 0.002061445 -0.005516938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017585358 -0.010513552 -0.001715661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002041173 0.002188694 -0.000953850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001870254 0.004955907 0.007640015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004218575 -0.002009853 -0.003604244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002773107 -0.003373833 -0.007610895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007963347 -0.002433667 0.001344237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005347534 0.006832115 -0.011008687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004531904 0.000913897 0.008674670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008209707 0.005424563 -0.002005590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001857516 -0.006284196 -0.007001540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008396442 0.003078977 0.003236321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009664976 -0.005850569 0.000563465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002428934 0.010783626 0.001180949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009250412 -0.007508888 -0.003254078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004042714 -0.003241285 -0.000872291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002342123 -0.009678711 -0.008509132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002450508 0.008145572 0.006459866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007560801 0.000056779 -0.004899126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009414520 0.004287805 -0.001337613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001026588 0.001256703 0.000962197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004088876 0.001372996 0.002707382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002158115 0.000021888 -0.003661329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008355874 0.017760681 -0.010745289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000557840 0.001724833 0.001173261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002471267 -0.002267214 -0.000627155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001578655 0.000689968 -0.001382349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000874107 -0.000104729 -0.000329830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001475952 -0.010337283 -0.015503753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002017684 0.001944049 0.001838499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003111681 -0.002014502 -0.002128307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003023214 -0.000847732 -0.001690320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002406712 0.000576697 0.003612332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004264549 0.002291677 -0.000935473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001198280 -0.002957466 -0.003003398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003531434 0.002514993 0.001509748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003906675 -0.002402136 0.000251353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000614642 0.004926632 0.000806699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006460935 0.002053397 0.004430041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000635320 0.002856065 0.002730745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000382159 0.003458636 0.002711993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002693121 -0.001554692 -0.002374919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005742653 0.003311318 -0.000045168</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.132312516</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022741410</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">-1681.12213545318</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12215543878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019985602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12214962726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005811520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12215613327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006506012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12215641117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000277892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12215641968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12215643154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12215643259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12215643262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12215643267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1681.12215643</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">1.673505162840e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.038261847852e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.802542737513e+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=      420514 IEndB=      420514 NGot=   402653184 MDV=   402382171</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402382171 LenY=   402249234</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="364">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="364">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="364">-88.292942 -18.770886 -18.769404 -18.767056 -14.031322 -9.994125 -9.965318 -9.953146 -9.951966 -9.942131 -9.933239 -9.928129 -9.925620 -9.925522 -9.923834 -9.919613 -9.917391 -9.916247 -9.914972 -9.914674 -9.914308 -9.914109 -9.913096 -9.911861 -9.911572 -9.911411 -9.911010 -9.910701 -9.910634 -9.909532 -9.909077 -7.884116 -5.904310 -5.901910 -5.901231 -0.975354 -0.939874 -0.882361 -0.845124 -0.814010 -0.789403 -0.780305 -0.770426 -0.737948 -0.727867 -0.695066 -0.685234 -0.684210 -0.680562 -0.677809 -0.674593 -0.654922 -0.624257 -0.609344 -0.575350 -0.560512 -0.559569 -0.554498 -0.548107 -0.544367 -0.535769 -0.518778 -0.488848 -0.481734 -0.479832 -0.470390 -0.453423 -0.449134 -0.443203 -0.435626 -0.428162 -0.416145 -0.412539 -0.408844 -0.406023 -0.402419 -0.398864 -0.395600 -0.394948 -0.389677 -0.388032 -0.384536 -0.382912 -0.379903 -0.377320 -0.358381 -0.346228 -0.340179 -0.339160 -0.335363 -0.331877 -0.328046 -0.327033 -0.321361 -0.316875 -0.313495 -0.309897 -0.304383 -0.293710 -0.273054 -0.266186 -0.254290 -0.252447 -0.248966 -0.247644 -0.240433 -0.238154 -0.234814 -0.232667 -0.230451 -0.229128 -0.220120 -0.202794 -0.114892 -0.079616 -0.066342 -0.052506 -0.049211 -0.048057 -0.045086 -0.039353 -0.036459 -0.017443 -0.006264 0.006370 0.050252 0.067673 0.071965 0.082539 0.085335 0.087885 0.088891 0.096620 0.101032 0.103196 0.114053 0.120052 0.123994 0.128003 0.130401 0.132434 0.134036 0.135972 0.138010 0.139406 0.146102 0.147832 0.150805 0.155218 0.158239 0.162806 0.164801 0.171443 0.180392 0.183005 0.189413 0.200927 0.202280 0.204716 0.210556 0.215690 0.219049 0.223425 0.228659 0.235169 0.240578 0.241645 0.245443 0.249568 0.251225 0.253923 0.262661 0.267226 0.270305 0.278407 0.284815 0.287919 0.291078 0.294317 0.295862 0.299476 0.309246 0.315600 0.321669 0.323375 0.327624 0.331326 0.337815 0.341493 0.345213 0.347241 0.347635 0.352571 0.357403 0.358709 0.363522 0.364871 0.370199 0.371372 0.372665 0.372847 0.375844 0.382898 0.386572 0.388628 0.395371 0.396213 0.400562 0.402696 0.404687 0.409284 0.414190 0.417888 0.423250 0.425511 0.429954 0.435243 0.438636 0.441960 0.450049 0.452135 0.461558 0.471359 0.473621 0.475296 0.482027 0.486676 0.491224 0.499403 0.503891 0.504876 0.519661 0.533799 0.537861 0.545555 0.555215 0.565336 0.575058 0.577921 0.589117 0.591800 0.598637 0.608860 0.609292 0.611892 0.614134 0.619207 0.627754 0.628833 0.640950 0.649192 0.654712 0.656745 0.662542 0.664403 0.673559 0.684342 0.695938 0.702779 0.704679 0.715022 0.719801 0.738305 0.744524 0.752469 0.762728 0.778796 0.793345 0.811050 0.818939 0.830876 0.860193 0.862843 0.877927 0.887772 0.892943 0.902026 0.906880 0.911041 0.918286 0.924177 0.930584 0.934184 0.951948 0.959113 0.966736 0.973780 0.980996 0.993430 0.998990 1.014648 1.023350 1.028890 1.036270 1.052700 1.060611 1.069170 1.080585 1.100039 1.106614 1.115531 1.130604 1.140654 1.145019 1.169940 1.173219 1.183250 1.203240 1.205670 1.224358 1.242839 1.256885 1.276445 1.283544 1.295420 1.307797 1.345127 1.360236 1.369708 1.379244 1.421766 1.433616 1.459493 1.484364 1.509193 1.527899 1.540868 1.620549 1.825656 5.103477 5.133908 5.174296 7.456708 22.269638 22.278747 22.376056 22.383468 22.530729 22.543845 22.547947 22.554753 22.555885 22.565425 22.574757 22.587494 22.620658 22.625418 22.653935 22.659094 22.664757 22.679990 22.687630 22.696536 22.704015 22.741132 22.764030 22.779091 22.784572 22.794558 31.517200 41.434905 41.461900 41.590682 191.705199</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.673505162840D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT31802.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T06:16:22.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="364">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">S O O O 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 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>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.34809999999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H23NO3S/c1-20-17-18-25(31(29,30)27-23-15-9-4-10-16-23)24(19-20)26(28,21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-19,27-28H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,24,25,31,20,22,21,23,29,30,15,17,16,18,27,28,14,13,11,12,9,10,26,7,8,6,5,2,3,4,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(21,22)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.1,30.1/rA:54SOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s1s7;s6;s6;s7;s11;s8;s12s13;s9;s10;s9;s10;s12;s15;s16;s17;s18;s20s22;s21s23;s5;s26;s26;s27;s28;s29s30;s11;s13;s14;s2;s15;s16;s17;s18;s5;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290618</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H23NO3S)]</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">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.43931"
                        y3="-2.09151"
                        z3="0.44034"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.48272"
                        y3="-0.32157"
                        z3="1.68963"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.57916"
                        y3="-2.99743"
                        z3="-0.27292"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.26844"
                        y3="-2.85323"
                        z3="1.30409"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.36421"
                        y3="-0.91062"
                        z3="1.7148"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.28993"
                        y3="0.0304"
                        z3="0.49663"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.42826"
                        y3="-0.12109"
                        z3="-0.79366"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.68325"
                        y3="-0.98693"
                        z3="-0.95307"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.52537"
                        y3="-0.89943"
                        z3="0.46577"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.6815"
                        y3="1.51361"
                        z3="0.69703"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.79025"
                        y3="0.61916"
                        z3="-1.94994"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.10379"
                        y3="0.52401"
                        z3="-3.18537"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.40152"
                        y3="-1.10987"
                        z3="-2.15691"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.00474"
                        y3="-0.35232"
                        z3="-3.27559"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.36436"
                        y3="-0.91486"
                        z3="1.61277"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.91349"
                        y3="2.02663"
                        z3="0.22264"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.82887"
                        y3="-1.75855"
                        z3="-0.61575"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.77455"
                        y3="2.39579"
                        z3="1.33436"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.56276"
                        y3="1.33302"
                        z3="-4.3840"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.4841"
                        y3="-1.76817"
                        z3="1.67136"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.23185"
                        y3="3.39521"
                        z3="0.37851"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.95421"
                        y3="-2.61332"
                        z3="-0.55818"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.09178"
                        y3="3.76173"
                        z3="1.49432"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.78543"
                        y3="-2.62133"
                        z3="0.58249"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.32089"
                        y3="4.26954"
                        z3="1.01239"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.50417"
                        y3="-0.25553"
                        z3="1.17644"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.50797"
                        y3="1.1476"
                        z3="0.92105"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.68388"
                        y3="-1.01796"
                        z3="0.94059"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.6881"
                        y3="1.78227"
                        z3="0.48344"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.84659"
                        y3="-0.37814"
                        z3="0.46798"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.85824"
                        y3="1.02131"
                        z3="0.24655"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.63915"
                        y3="1.3061"
                        z3="-1.87364"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.25335"
                        y3="-1.79692"
                        z3="-2.20256"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.56223"
                        y3="-0.44244"
                        z3="-4.21441"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.52226"
                        y3="-1.32568"
                        z3="1.8161"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.12631"
                        y3="-0.25838"
                        z3="2.45668"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.63673"
                        y3="1.35255"
                        z3="-0.24994"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.18872"
                        y3="-1.77498"
                        z3="-1.50332"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.16225"
                        y3="1.99947"
                        z3="1.73643"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.57565"
                        y3="-0.27482"
                        z3="1.96802"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.93534"
                        y3="2.32754"
                        z3="-4.08266"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.3895"
                        y3="0.81994"
                        z3="-4.91242"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.25375"
                        y3="1.47729"
                        z3="-5.11189"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.11914"
                        y3="-1.77187"
                        z3="2.56418"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.19269"
                        y3="3.77358"
                        z3="0.01187"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.17245"
                        y3="-3.27847"
                        z3="-1.40099"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.38437"
                        y3="4.42862"
                        z3="2.00015"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.65383"
                        y3="-3.28793"
                        z3="0.62796"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.56837"
                        y3="5.3295"
                        z3="1.13825"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.59272"
                        y3="1.73166"
                        z3="1.08088"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.66759"
                        y3="-2.09249"
                        z3="1.14164"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.69269"
                        y3="2.86447"
                        z3="0.31288"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.75158"
                        y3="-0.96801"
                        z3="0.28656"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.77119"
                        y3="1.51436"
                        z3="-0.10486"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
               </bondArray>
               <formula concise="C26H23NO3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.34809999999965</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/C26H23NO3S/c1-20-17-18-25(31(29,30)27-23-15-9-4-10-16-23)24(19-20)26(28,21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-19,27-28H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,24,25,31,20,22,21,23,29,30,15,17,16,18,27,28,14,13,11,12,9,10,26,7,8,6,5,2,3,4,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(21,22)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.1,30.1/rA:54SOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s1s7;s6;s6;s7;s11;s8;s12s13;s9;s10;s9;s10;s12;s15;s16;s17;s18;s20s22;s21s23;s5;s26;s26;s27;s28;s29s30;s11;s13;s14;s2;s15;s16;s17;s18;s5;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30;s31;/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-20988.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=000290618-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=3GB</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">000290618</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">32 16 16 16 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 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="54">31.9720718 15.9949146 15.9949146 15.9949146 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 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="54">0 0 0 0 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 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="54">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">0.000322 0.000056 0.110021 0.022719</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">-6.329606e-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">3225.4485063781</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">848</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">113</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">113</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">C26H23NO3S</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="S"
                                 id="a1"
                                 x3="-1.428598"
                                 y3="-1.939058"
                                 z3="-0.385812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.567866"
                                 y3="-0.255386"
                                 z3="-1.637609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.606964"
                                 y3="-2.794198"
                                 z3="0.327547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.281195"
                                 y3="-2.752954"
                                 z3="-1.233311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.299039"
                                 y3="-0.736833"
                                 z3="-1.678551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.379219"
                                 y3="0.077718"
                                 z3="-0.442012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.503216"
                                 y3="-0.028335"
                                 z3="0.843154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.641338"
                                 y3="-0.849997"
                                 z3="1.00253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.578379"
                                 y3="-0.897705"
                                 z3="-0.392861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.8280"
                                 y3="1.543037"
                                 z3="-0.653769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.884623"
                                 y3="0.709184"
                                 z3="1.99492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.186224"
                                 y3="0.652282"
                                 z3="3.226004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.372356"
                                 y3="-0.933785"
                                 z3="2.202046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.955256"
                                 y3="-0.180669"
                                 z3="3.316322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.424393"
                                 y3="-0.956165"
                                 z3="-1.533297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.075065"
                                 y3="2.013898"
                                 z3="-0.175071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.841431"
                                 y3="-1.756879"
                                 z3="0.699163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.959633"
                                 y3="2.452426"
                                 z3="-1.306402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.666832"
                                 y3="1.455266"
                                 z3="4.420196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.511468"
                                 y3="-1.851651"
                                 z3="-1.575197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.446041"
                                 y3="3.367878"
                                 z3="-0.341747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.934043"
                                 y3="-2.654025"
                                 z3="0.658344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.329405"
                                 y3="3.803765"
                                 z3="-1.477154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.772526"
                                 y3="-2.704714"
                                 z3="-0.475897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.573341"
                                 y3="4.26961"
                                 z3="-0.990892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.417263"
                                 y3="-0.033891"
                                 z3="-1.155152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.36985"
                                 y3="1.370852"
                                 z3="-0.913363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.626601"
                                 y3="-0.748891"
                                 z3="-0.920852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.528254"
                                 y3="2.053908"
                                 z3="-0.490813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.767655"
                                 y3="-0.060998"
                                 z3="-0.463222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.727988"
                                 y3="1.340026"
                                 z3="-0.255412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.759411"
                                 y3="1.36282"
                                 z3="1.9184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.249856"
                                 y3="-1.587728"
                                 z3="2.247912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.522469"
                                 y3="-0.240365"
                                 z3="4.251744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.570326"
                                 y3="-1.261477"
                                 z3="-1.754074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.217386"
                                 y3="-0.299596"
                                 z3="-2.385275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.768904"
                                 y3="1.317746"
                                 z3="0.309428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.194767"
                                 y3="-1.740327"
                                 z3="1.582002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.011439"
                                 y3="2.087752"
                                 z3="-1.711675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.485223"
                                 y3="-0.133786"
                                 z3="-1.931948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.078893"
                                 y3="2.431976"
                                 z3="4.112085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.469777"
                                 y3="0.916633"
                                 z3="4.959757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.148832"
                                 y3="1.637464"
                                 z3="5.140474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.152302"
                                 y3="-1.888177"
                                 z3="-2.463123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.41784"
                                 y3="3.713358"
                                 z3="0.02845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.120939"
                                 y3="-3.318523"
                                 z3="1.509151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.651352"
                                 y3="4.491813"
                                 z3="-1.994715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.615412"
                                 y3="-3.404024"
                                 z3="-0.508383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.861604"
                                 y3="5.318175"
                                 z3="-1.125114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.432063"
                                 y3="1.918351"
                                 z3="-1.071916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.649497"
                                 y3="-1.825218"
                                 z3="-1.111392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.493166"
                                 y3="3.137153"
                                 z3="-0.330749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.695576"
                                 y3="-0.614479"
                                 z3="-0.282945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.62415"
                                 y3="1.870633"
                                 z3="0.084324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                        </bondArray>
                        <formula concise="C26H23NO3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">406.34809999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H23NO3S/c1-20-17-18-25(31(29,30)27-23-15-9-4-10-16-23)24(19-20)26(28,21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-19,27-28H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,24,25,31,20,22,21,23,29,30,15,17,16,18,27,28,14,13,11,12,9,10,26,7,8,6,5,2,3,4,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(21,22)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.1,30.1/rA:54SOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s1s7;s6;s6;s7;s11;s8;s12s13;s9;s10;s9;s10;s12;s15;s16;s17;s18;s20s22;s21s23;s5;s26;s26;s27;s28;s29s30;s11;s13;s14;s2;s15;s16;s17;s18;s5;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1899377 0.1082891 0.0964790</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= 27966 NPrTT= 142497 LenC2= 23732 LenP2D= 71468.</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= 364 RedAO= T EigKep= 4.32D-04 NBF= 364</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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= 343 344 344 347 347 MxSgAt= 54 MxSgA2= 54.</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">-1680.29639076707</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.79132601311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.505064753956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.40606995259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.614743939476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1678.18100004149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.225069911097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.01566249648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.834662454985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.98545301939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.030209477087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.83895809312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.146494926274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.10960801220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270649919087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.11938939382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009781381614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12167282649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002283432672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12183882587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000165999376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12185023329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011407421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12212493861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000274705326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12214513528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020196663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12213767255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007462724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12214622345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008550896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12214672926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000505810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12214675102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12214675198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12214675213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12214675220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.12214675227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</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">-1681.12214675</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.673505231605e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.038261871746e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.802542832728e+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=      421114 IEndB=      421114 NGot=   402653184 MDV=   402381571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402381571 LenY=   402248634</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=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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=1111</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= 402652276 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= 740000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 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 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 9.81D+02 1.80D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 2.89D+02 2.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.43D+00 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 1.07D-03 3.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.90D-07 2.35D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 2.11D-11 3.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 6.21D-15 6.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.52D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 798 with 165 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 331.54 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">405.491 -23.587 322.045 -2.172 -4.647 267.093</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">770.246 -56.803 682.985 -30.208 -19.021 553.336</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">PT19899.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T07:39:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-88.29294 -18.77088 -18.76941 -18.76706 -14.03132 -9.99413 -9.96532 -9.95314 -9.95197 -9.94213 -9.93324 -9.92813 -9.92562 -9.92552 -9.92384 -9.91961 -9.91739 -9.91625 -9.91497 -9.91467 -9.91430 -9.91411 -9.91309 -9.91186 -9.91157 -9.91141 -9.91101 -9.91070 -9.91063 -9.90953 -9.90908 -7.88412 -5.90431 -5.90191 -5.90123 -0.97535 -0.93988 -0.88236 -0.84512 -0.81401 -0.78940 -0.78030 -0.77043 -0.73795 -0.72787 -0.69507 -0.68523 -0.68421 -0.68056 -0.67781 -0.67459 -0.65492 -0.62426 -0.60934 -0.57535 -0.56051 -0.55957 -0.55450 -0.54811 -0.54437 -0.53577 -0.51878 -0.48885 -0.48173 -0.47983 -0.47039 -0.45342 -0.44913 -0.44320 -0.43563 -0.42816 -0.41614 -0.41254 -0.40884 -0.40602 -0.40242 -0.39886 -0.39560 -0.39495 -0.38968 -0.38803 -0.38454 -0.38291 -0.37990 -0.37732 -0.35838 -0.34623 -0.34018 -0.33916 -0.33536 -0.33188 -0.32805 -0.32703 -0.32136 -0.31688 -0.31349 -0.30990 -0.30438 -0.29371 -0.27305 -0.26619 -0.25429 -0.25245 -0.24897 -0.24764 -0.24043 -0.23816 -0.23482 -0.23267 -0.23045 -0.22913 -0.22012 -0.20279</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="251">-0.11489 -0.07962 -0.06635 -0.05251 -0.04921 -0.04806 -0.04508 -0.03935 -0.03646 -0.01744 -0.00626 0.00638 0.05025 0.06767 0.07197 0.08254 0.08533 0.08789 0.08889 0.09662 0.10103 0.10320 0.11405 0.12005 0.12400 0.12800 0.13040 0.13243 0.13404 0.13597 0.13801 0.13941 0.14610 0.14783 0.15080 0.15522 0.15824 0.16281 0.16480 0.17144 0.18039 0.18300 0.18941 0.20092 0.20228 0.20471 0.21056 0.21569 0.21904 0.22343 0.22865 0.23517 0.24058 0.24165 0.24544 0.24956 0.25123 0.25392 0.26267 0.26723 0.27030 0.27841 0.28482 0.28792 0.29109 0.29433 0.29586 0.29947 0.30925 0.31560 0.32167 0.32337 0.32764 0.33132 0.33782 0.34149 0.34521 0.34725 0.34764 0.35257 0.35740 0.35870 0.36351 0.36488 0.37020 0.37137 0.37266 0.37285 0.37585 0.38290 0.38656 0.38862 0.39537 0.39622 0.40056 0.40270 0.40469 0.40928 0.41420 0.41790 0.42325 0.42551 0.42995 0.43524 0.43864 0.44196 0.45005 0.45214 0.46156 0.47135 0.47362 0.47530 0.48202 0.48668 0.49123 0.49940 0.50389 0.50488 0.51966 0.53381 0.53786 0.54556 0.55521 0.56534 0.57506 0.57792 0.58911 0.59181 0.59864 0.60886 0.60929 0.61189 0.61413 0.61921 0.62775 0.62883 0.64095 0.64919 0.65470 0.65674 0.66254 0.66440 0.67355 0.68434 0.69594 0.70277 0.70467 0.71502 0.71980 0.73831 0.74454 0.75247 0.76274 0.77879 0.79333 0.81104 0.81894 0.83088 0.86020 0.86285 0.87793 0.88777 0.89294 0.90203 0.90688 0.91104 0.91829 0.92418 0.93059 0.93418 0.95194 0.95911 0.96674 0.97378 0.98099 0.99342 0.99899 1.01465 1.02334 1.02889 1.03627 1.05270 1.06061 1.06917 1.08059 1.10004 1.10661 1.11554 1.13060 1.14066 1.14502 1.16995 1.17322 1.18325 1.20324 1.20567 1.22436 1.24284 1.25689 1.27645 1.28355 1.29542 1.30781 1.34512 1.36024 1.36972 1.37925 1.42177 1.43362 1.45949 1.48436 1.50919 1.52790 1.54086 1.62056 1.82564 5.10347 5.13392 5.17429 7.45671 22.26964 22.27875 22.37606 22.38347 22.53073 22.54385 22.54795 22.55475 22.55589 22.56542 22.57476 22.58749 22.62066 22.62542 22.65394 22.65909 22.66476 22.67999 22.68763 22.69653 22.70401 22.74113 22.76403 22.77909 22.78457 22.79456 31.51720 41.43490 41.46190 41.59068 191.70520</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">S O O O 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 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="54">0.896222 -0.526052 -0.521199 -0.532615 -0.526962 -0.086637 0.510602 -0.368931 0.305448 0.386764 -0.501332 0.451070 -0.219188 -0.423390 -0.342429 -0.403006 -0.354551 -0.360905 -0.812788 -0.240647 -0.249522 -0.245697 -0.230417 -0.236594 -0.244282 0.348405 -0.353052 -0.306922 -0.204836 -0.211324 -0.238344 0.274321 0.306976 0.248097 0.390535 0.269881 0.272006 0.243378 0.239288 0.322547 0.236455 0.241799 0.229234 0.229882 0.229305 0.227464 0.227042 0.230464 0.230500 0.224319 0.276097 0.229030 0.232859 0.231633</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O O O 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 C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.896222 -0.135517 -0.521199 -0.532615 -0.204415 -0.086637 0.510602 -0.368931 0.305448 0.386764 -0.227012 0.451070 0.087788 -0.175293 -0.072549 -0.131000 -0.111173 -0.121617 -0.105301 -0.010766 -0.020217 -0.018234 -0.003374 -0.006130 -0.013782 0.348405 -0.128733 -0.030825 0.024195 0.021536 -0.006711</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">7.69149339e-01 2.22502702e+00 1.71327862e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.05490720e+02 -2.35871459e+01 3.22045266e+02 -2.17165678e+00 -4.64716707e+00 2.67093180e+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">-31.5400 0.0006 0.0007 0.0010 2.6039 5.5614 8.5964 17.8303 18.2481</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">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="156">-31.5274 17.4231 18.1621 33.3495 39.5849 46.6394 55.1241 58.5436 70.9230 77.1928 82.7037 108.4867 130.7228 156.0454 181.1398 184.1281 200.1523 211.5531 217.9999 234.1488 241.6990 260.7779 286.5047 295.4279 299.1634 318.0391 340.8038 354.9749 397.3150 400.4422 404.6075 405.8865 412.9845 428.0843 438.8642 459.9262 479.0984 508.8028 525.0387 547.4205 564.3037 568.2998 589.8973 611.8575 616.2549 616.8036 638.8287 642.6451 683.3939 688.8031 703.4976 706.1166 730.5196 751.4466 763.2586 769.9419 770.3489 804.8776 815.8664 817.8037 834.3341 841.1799 854.6508 857.8966 883.2771 913.4213 913.5076 923.4605 930.5615 936.0011 948.4411 962.3554 971.9716 978.3298 980.5794 981.6703 984.1322 984.8739 985.5742 991.1164 991.5628 992.5572 997.3267 999.2998 1014.9763 1021.5593 1028.5880 1030.7723 1051.6866 1080.8915 1085.8647 1090.2555 1128.4476 1163.2163 1171.7858 1172.1079 1174.6665 1177.5498 1181.1468 1190.0813 1192.6965 1195.5319 1231.7662 1237.5623 1260.9646 1274.8185 1312.7869 1323.3829 1335.9983 1358.5452 1373.5642 1378.2281 1382.9324 1386.5998 1394.5724 1399.4847 1433.4934 1437.1642 1446.8568 1452.2673 1470.3673 1472.9297 1473.9145 1480.0787 1481.4630 1575.5706 1579.8537 1589.7124 1593.2722 1596.3815 1598.7153 1609.4525 1612.2308 2981.0462 3063.3866 3093.4809 3121.5151 3123.5965 3126.8227 3131.3363 3134.1323 3135.7768 3136.3100 3143.4502 3144.1079 3146.9577 3148.1324 3154.5127 3157.0695 3158.1448 3158.9520 3163.8708 3168.4466 3171.2404 3183.8329 3273.2621</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="156">1.0144 5.6806 5.6207 3.9173 4.4666 4.2445 4.5668 5.2413 4.4262 4.6781 4.8380 5.5853 5.3874 7.7653 8.6281 5.0288 6.7246 4.9123 7.3883 7.0449 5.5460 4.7598 5.5869 5.3507 4.8301 6.6086 5.1999 5.4651 6.0244 2.8893 3.1953 2.9350 4.4272 6.1073 3.7815 4.0313 4.5573 3.8816 3.7861 4.7049 5.1607 4.9276 4.7327 6.3470 6.3579 6.3850 5.1557 6.4965 6.3492 1.7779 1.6881 1.7260 3.8282 1.9433 2.0575 1.8340 2.0039 3.0151 4.4124 4.5164 1.2886 1.3101 1.2590 1.2569 2.3911 1.8756 1.5163 1.5315 1.7780 1.8174 2.7543 1.9837 1.4961 2.3186 1.5520 1.5186 4.2414 1.6304 4.3580 4.8401 4.4105 1.3548 1.3810 1.3461 1.8907 2.1239 2.2540 2.1681 1.5999 1.5484 1.5966 1.6346 2.2709 1.5087 1.0857 1.0950 1.0553 1.8291 1.1728 1.6563 1.7917 1.1478 3.5358 2.7474 1.3008 1.5324 1.3487 1.3235 1.2802 3.9491 2.1930 5.9346 5.9366 2.9228 3.0830 1.2421 2.1921 2.2260 2.1738 2.5084 1.1179 2.1846 1.0588 2.2306 2.1947 6.1298 5.7834 6.0981 6.2507 6.0518 5.8698 6.0458 6.0772 1.0389 1.0948 1.1000 1.0868 1.0848 1.0847 1.0882 1.0878 1.0880 1.0880 1.0905 1.0931 1.0935 1.0926 1.0953 1.0914 1.0878 1.0837 1.0984 1.1008 1.0976 1.0970 1.0762</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="156">0.0006 0.0010 0.0011 0.0026 0.0041 0.0054 0.0082 0.0106 0.0131 0.0164 0.0195 0.0387 0.0542 0.1114 0.1668 0.1005 0.1587 0.1295 0.2069 0.2276 0.1909 0.1907 0.2702 0.2751 0.2547 0.3938 0.3558 0.4057 0.5603 0.2730 0.3082 0.2849 0.4449 0.6594 0.4291 0.5024 0.6163 0.5920 0.6149 0.8307 0.9682 0.9376 0.9703 1.4000 1.4226 1.4312 1.2397 1.5808 1.7471 0.4970 0.4922 0.5070 1.2037 0.6465 0.7062 0.6406 0.7006 1.1508 1.7305 1.7797 0.5285 0.5462 0.5418 0.5451 1.0991 0.9220 0.7455 0.7695 0.9071 0.9381 1.4597 1.0824 0.8327 1.3075 0.8793 0.8622 2.4203 0.9318 2.4941 2.8012 2.5549 0.7864 0.8093 0.7920 1.1476 1.3059 1.4051 1.3572 1.0426 1.0658 1.1092 1.1447 1.7038 1.2028 0.8784 0.8863 0.8579 1.4943 0.9640 1.3821 1.5016 0.9665 3.1608 2.4792 1.2187 1.4673 1.3695 1.3657 1.3463 4.2944 2.4377 6.6418 6.6894 3.3109 3.5327 1.4334 2.6540 2.7089 2.6812 3.1170 1.4239 2.7925 1.3552 2.8790 2.8380 8.9654 8.5049 9.0799 9.3489 9.0868 8.8393 9.2269 9.3070 5.4396 6.0533 6.2020 6.2394 6.2363 6.2486 6.2866 6.2953 6.3036 6.3057 6.3487 6.3665 6.3806 6.3801 6.4218 6.4093 6.3922 6.3714 6.4780 6.5110 6.5038 6.5517 6.7938</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="156">0.4532 0.5102 0.4183 0.0670 0.1392 0.1446 0.7538 0.3338 0.2132 0.2107 0.2907 3.2306 5.6358 14.5828 5.5839 2.8425 1.7543 1.4481 9.5315 5.6560 5.4599 1.9272 4.2399 1.1558 1.8029 18.1102 5.1246 18.3095 19.3270 0.6868 1.7695 3.5044 9.0534 33.4798 17.1614 18.4013 55.5713 19.2953 4.5020 5.4528 3.5504 15.7897 13.0865 1.0870 0.4225 0.4613 9.4263 13.4951 4.6570 37.1811 68.5866 41.1622 0.4369 262.6924 212.9936 63.0288 67.6862 157.6414 8.8453 26.5718 1.3155 15.8761 4.8570 2.6104 9.9175 15.2600 10.6709 0.7800 36.8944 10.2282 11.2247 29.1150 9.6459 11.7119 1.0490 1.7460 8.3287 4.6458 0.8706 2.9106 0.8400 0.1729 0.5090 0.2694 15.1400 3.6133 4.9429 10.7613 17.1763 12.8087 0.4486 6.0549 8.9528 17.6984 1.9388 2.8936 0.0658 27.7442 1.7626 12.3409 8.1714 2.3242 0.0681 18.4421 27.4688 1.6281 0.3263 1.1260 21.7472 21.0187 27.0615 5.2367 2.2526 13.3923 9.3107 17.2597 21.9285 12.2050 16.5475 18.2250 21.5345 15.2878 10.6753 11.6605 18.0220 6.0121 0.6169 0.8560 0.6789 13.9417 0.4375 2.9192 1.9433 23.2873 14.1290 14.5832 5.8492 1.4001 0.5953 2.4681 1.0134 4.4906 8.2365 1.8647 22.5225 22.6587 23.4354 13.2607 53.6216 232.4159 72.5445 27.4536 19.6090 10.9827 5.0609 79.0746</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="54">16 8 8 8 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 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>
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                        id="a39"
                        x3="0.162245"
                        y3="1.999467"
                        z3="1.736425"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.575652"
                        y3="-0.274822"
                        z3="1.968021"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.935344"
                        y3="2.327536"
                        z3="-4.082664"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.389497"
                        y3="0.819935"
                        z3="-4.912416"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.253745"
                        y3="1.477293"
                        z3="-5.111886"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.119139"
                        y3="-1.771868"
                        z3="2.564176"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.192689"
                        y3="3.773581"
                        z3="0.011874"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.17245"
                        y3="-3.278468"
                        z3="-1.400985"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.384367"
                        y3="4.428619"
                        z3="2.000148"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.65383"
                        y3="-3.287934"
                        z3="0.627963"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.568365"
                        y3="5.329495"
                        z3="1.13825"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.592723"
                        y3="1.73166"
                        z3="1.080877"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.667587"
                        y3="-2.092491"
                        z3="1.141643"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.692692"
                        y3="2.864473"
                        z3="0.312879"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.75158"
                        y3="-0.96801"
                        z3="0.28656"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.771189"
                        y3="1.514363"
                        z3="-0.104859"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.34809999999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H23NO3S/c1-20-17-18-25(31(29,30)27-23-15-9-4-10-16-23)24(19-20)26(28,21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-19,27-28H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,24,25,31,20,22,21,23,29,30,15,17,16,18,27,28,14,13,11,12,9,10,26,7,8,6,5,2,3,4,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(21,22)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.1,30.1/rA:54SOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s1s7;s6;s6;s7;s11;s8;s12s13;s9;s10;s9;s10;s12;s15;s16;s17;s18;s20s22;s21s23;s5;s26;s26;s27;s28;s29s30;s11;s13;s14;s2;s15;s16;s17;s18;s5;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
