<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229975</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.40862"
                        y3="3.53398"
                        z3="-0.25763"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.54896"
                        y3="3.43534"
                        z3="0.33874"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.81231"
                        y3="0.43371"
                        z3="0.69711"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.14554"
                        y3="0.12318"
                        z3="1.23684"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.69931"
                        y3="-5.90992"
                        z3="-0.67901"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.83149"
                        y3="2.07678"
                        z3="-1.39609"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.57945"
                        y3="0.81103"
                        z3="1.21874"/>
                  <atom elementType="N"
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                        x3="0.37141"
                        y3="1.83483"
                        z3="-0.77746"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.19247"
                        y3="-0.45043"
                        z3="0.83818"/>
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                        x3="-3.14277"
                        y3="2.88832"
                        z3="-1.40172"/>
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                        id="a11"
                        x3="-4.14284"
                        y3="2.67892"
                        z3="1.33518"/>
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                        id="a12"
                        x3="-3.16376"
                        y3="3.82768"
                        z3="-2.59183"/>
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                        x3="-5.40431"
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                        z3="2.14122"/>
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                        x3="-1.78589"
                        y3="2.87935"
                        z3="-0.70928"/>
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                        x3="-3.94496"
                        y3="1.19292"
                        z3="1.04933"/>
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                        x3="2.53453"
                        y3="0.81313"
                        z3="-0.69705"/>
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                        id="a17"
                        x3="-0.4918"
                        y3="-2.11221"
                        z3="0.51784"/>
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                        id="a18"
                        x3="1.25285"
                        y3="1.07641"
                        z3="-1.3730"/>
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                        x3="-0.9294"
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                        z3="0.94098"/>
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                        y3="-0.26561"
                        z3="-1.12967"/>
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                        y3="-4.62659"
                        z3="-0.27383"/>
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                        x3="4.54476"
                        y3="-0.55083"
                        z3="-0.51813"/>
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                        x3="1.34738"
                        y3="-3.63262"
                        z3="0.02491"/>
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                        id="a28"
                        x3="4.19934"
                        y3="1.35883"
                        z3="0.98874"/>
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                        x3="-0.98066"
                        y3="-4.38788"
                        z3="-0.18703"/>
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                        x3="7.03798"
                        y3="-0.95307"
                        z3="0.85841"/>
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                        x3="2.0921"
                        y3="-6.29329"
                        z3="-0.76895"/>
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                        x3="-3.44084"
                        y3="1.85102"
                        z3="-1.70513"/>
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                        x3="-3.25979"
                        y3="3.15014"
                        z3="1.84215"/>
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                        x3="-2.88288"
                        y3="4.8569"
                        z3="-2.3153"/>
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                        id="a35"
                        x3="-2.47339"
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                        z3="-3.38189"/>
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                        x3="-4.1651"
                        y3="3.88259"
                        z3="-3.04829"/>
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                        id="a37"
                        x3="-6.28168"
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                        z3="1.68316"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.30726"
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                        z3="3.15553"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.63692"
                        y3="3.98008"
                        z3="2.24991"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.06597"
                        y3="1.6430"
                        z3="-2.29644"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.88823"
                        y3="1.49448"
                        z3="1.57702"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.13046"
                        y3="0.59127"
                        z3="-2.35345"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.12794"
                        y3="-0.11261"
                        z3="1.31562"/>
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                        id="a44"
                        x3="2.97956"
                        y3="-0.89801"
                        z3="-1.95027"/>
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                        x3="1.60861"
                        y3="-1.59293"
                        z3="0.6578"/>
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                        id="a46"
                        x3="2.37342"
                        y3="2.46558"
                        z3="0.70322"/>
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                        id="a47"
                        x3="-2.49185"
                        y3="-2.9255"
                        z3="0.28552"/>
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                        id="a48"
                        x3="5.14092"
                        y3="-1.38729"
                        z3="-0.86516"/>
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                        id="a49"
                        x3="2.41296"
                        y3="-3.81866"
                        z3="-0.03944"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.56732"
                        y3="1.97128"
                        z3="1.8100"/>
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                        id="a51"
                        x3="-1.67837"
                        y3="-5.18749"
                        z3="-0.4269"/>
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                        id="a52"
                        x3="7.86616"
                        y3="-0.81451"
                        z3="1.56673"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.55197"
                        y3="-1.92076"
                        z3="1.0096"/>
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                        id="a54"
                        x3="7.37888"
                        y3="-0.82029"
                        z3="-0.17222"/>
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                        id="a55"
                        x3="2.01538"
                        y3="-7.3415"
                        z3="-1.08737"/>
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                        id="a56"
                        x3="2.60394"
                        y3="-5.69104"
                        z3="-1.52428"/>
                  <atom elementType="H"
                        id="a57"
                        x3="2.57197"
                        y3="-6.21678"
                        z3="0.21089"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
               </bondArray>
               <formula concise="C22H26N4O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">416.3247999999997</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/C22H26N4O4S/c1-15(21(27)25-23-13-17-5-9-19(29-3)10-6-17)31-16(2)22(28)26-24-14-18-7-11-20(30-4)12-8-18/h5-16,25-26H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,30,31,20,22,21,23,26,28,27,29,18,19,10,11,16,17,24,25,14,15,8,9,6,7,2,3,4,5,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,27.1,28.1/rA:57SO1O1OONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s1;s10;s11;s2s6s10;s3s7s11;;;s8s16;s9s17;s16;s17;s16;s17;s4;s5;s20s24;s21s25;s22s24;s23s25;s4;s5;s10;s11;s12;s12;s12;s13;s13;s13;s6;s7;s18;s19;s20;s21;s22;s23;s26;s27;s28;s29;s30;s30;s30;s31;s31;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-27069.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=000229975.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000229975</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 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="57">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">10 11 14 15 24 30 25 31 8 14 40 9 15 41 18 19 12 14 32 13 15 33 34 35 36 37 38 39 18 20 22 19 21 23 42 43 26 44 27 45 28 46 29 47 26 28 27 29 48 49 50 51 52 53 54 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.8243 1.8272 1.2098 1.2053 1.3741 1.4484 1.377 1.4474 1.3741 1.4236 1.0265 1.3733 1.428 1.036 1.3064 1.3074 1.5163 1.5234 1.1211 1.5149 1.5261 1.122 1.1021 1.0977 1.1018 1.1036 1.0997 1.0991 1.4727 1.4036 1.4129 1.4722 1.4035 1.4129 1.1007 1.1033 1.397 1.091 1.3978 1.0925 1.3869 1.095 1.3874 1.0953 1.4011 1.4122 1.4001 1.4114 1.0842 1.0836 1.0886 1.088 1.0985 1.0934 1.0936 1.0982 1.0933 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">10 24 25 8 8 14 9 9 15 6 7 1 1 1 12 12 14 1 1 1 13 13 15 10 10 10 34 34 35 11 11 11 37 37 38 2 2 6 3 3 7 18 18 20 19 19 21 8 8 16 9 9 17 16 16 26 17 17 27 16 16 28 17 17 29 4 4 26 5 5 27 20 20 24 21 21 25 22 22 24 23 23 25 4 4 4 52 52 53 5 5 5 55 55 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 4 5 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">11 30 31 14 40 40 15 41 41 18 19 12 14 32 14 32 32 13 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 6 10 10 7 11 11 20 22 22 21 23 23 16 42 42 17 43 43 26 44 44 27 45 45 28 46 46 29 47 47 26 28 28 27 29 29 24 48 48 25 49 49 24 50 50 25 51 51 52 53 54 53 54 54 55 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">106.268 118.076 117.9659 117.9651 121.3605 120.5453 118.8323 120.9192 120.1731 119.1833 118.4405 105.2698 109.5761 108.2224 111.8844 110.9218 110.7551 105.716 108.134 108.1693 110.9195 110.5168 113.0498 112.2138 111.9672 111.6293 107.1486 106.7985 106.7414 111.9169 111.0696 112.2146 106.6507 107.6323 107.0554 123.0737 124.4366 112.4056 123.6654 125.0826 111.2334 118.9392 121.5054 119.5549 118.789 121.6865 119.5244 118.7977 125.9357 115.2642 119.2342 125.5689 115.193 120.8592 120.1025 119.0376 120.8815 120.0948 119.0235 120.5426 119.4687 119.9887 120.5603 119.4114 120.0283 125.6677 112.6348 121.6975 125.6095 112.5855 121.8044 118.5135 119.9244 121.5614 118.4528 119.8477 121.6983 118.8318 121.7131 119.4549 118.7762 121.6888 119.5346 101.6727 110.3415 110.3688 110.9514 110.9362 112.106 101.7483 110.337 110.3652 110.9891 110.9268 112.0251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">11 11 11 10 10 10 30 30 24 24 24 31 31 25 25 25 14 40 8 8 40 40 15 41 9 9 41 41 6 6 7 7 1 1 1 14 14 14 32 32 32 1 1 12 12 32 32 1 1 1 15 15 15 33 33 33 1 1 13 13 33 33 20 20 22 22 18 18 22 22 18 18 20 20 21 21 23 23 19 19 23 23 19 19 21 21 16 16 44 44 17 17 45 45 16 16 46 46 17 17 47 47 4 4 28 28 4 4 26 26 5 5 29 29 5 5 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">10 10 10 11 11 11 24 24 30 30 30 25 25 31 31 31 8 8 14 14 14 14 9 9 15 15 15 15 18 18 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 26 26 26 26 28 28 28 28 27 27 27 27 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">12 14 32 13 15 33 26 28 52 53 54 27 29 55 56 57 18 18 2 10 2 10 19 19 3 11 3 11 16 42 17 43 34 35 36 34 35 36 34 35 36 2 6 2 6 2 6 37 38 39 37 38 39 37 38 39 3 7 3 7 3 7 8 42 8 42 26 44 26 44 28 46 28 46 9 43 9 43 27 45 27 45 29 47 29 47 24 48 24 48 25 49 25 49 24 50 24 50 25 51 25 51 20 48 20 48 22 50 22 50 21 49 21 49 23 51 23 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-166.9927 -46.5177 74.3492 -164.3642 -45.5177 77.2408 0.7761 -179.3009 179.5296 -62.6953 61.7602 2.0537 -178.1915 178.9836 -63.1599 61.1865 178.4635 2.5739 5.7291 -171.067 -178.3464 4.8575 176.9948 0.1467 6.6997 -171.8019 -176.428 5.0703 -179.4714 -0.0725 -179.0342 0.2142 62.6293 -176.8304 -57.2219 -56.3145 64.2258 -176.1657 179.4628 -59.9969 59.6116 -12.2099 164.5348 104.1541 -79.1012 -131.5301 45.2146 65.4151 -175.5074 -55.7158 -51.5666 67.5109 -172.6975 -177.7658 -58.6883 61.1033 -71.7507 106.7254 43.7378 -137.7861 168.5172 -13.0067 162.6066 -16.8552 -17.642 162.8962 179.9319 -0.3642 0.1755 179.8795 -179.8496 0.1123 -0.0997 179.8622 169.6362 -9.6882 -10.4461 170.2295 -179.9786 -0.1629 0.1018 179.9175 -179.9888 -0.0026 -0.0716 179.9145 -0.221 -179.9406 -179.9281 0.3523 -0.1653 -179.7825 -179.983 0.3998 0.073 179.8967 -179.8888 -0.0651 0.1061 179.8686 -179.88 -0.1175 -179.8876 -0.1728 0.1959 179.9107 179.9502 0.1225 -0.1232 -179.9509 179.9371 -0.4532 0.2035 179.8132 -179.9405 0.2918 -0.1751 -179.9428</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">281</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 29403 NPrTT= 148968 LenC2= 22950 LenP2D= 67479.</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= 370 RedAO= T EigKep= 5.77D-04 NBF= 370</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</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 28 out of a maximum of 281</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="165">0.00139 0.00384 0.00547 0.00613 0.00794 0.00881 0.00921 0.01066 0.01089 0.01399 0.01442 0.01502 0.01628 0.01718 0.01737 0.01769 0.01894 0.01970 0.01986 0.01999 0.02005 0.02013 0.02049 0.02056 0.02071 0.02074 0.02080 0.02092 0.02097 0.02098 0.02107 0.02125 0.02148 0.02153 0.02245 0.02472 0.02681 0.03252 0.03415 0.04046 0.04465 0.04864 0.05217 0.05485 0.05657 0.05718 0.05775 0.05852 0.05931 0.07030 0.07667 0.09627 0.09934 0.10024 0.10602 0.10610 0.15192 0.15646 0.15818 0.15924 0.15945 0.15983 0.15996 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16008 0.16015 0.16039 0.16059 0.16216 0.16464 0.17743 0.18280 0.19427 0.19845 0.21256 0.21983 0.22000 0.22021 0.22164 0.22574 0.22815 0.22968 0.23105 0.23302 0.23974 0.24113 0.24256 0.24916 0.24984 0.25002 0.25009 0.25056 0.25251 0.25286 0.25598 0.27039 0.27505 0.29341 0.30175 0.30743 0.30850 0.31412 0.31520 0.33274 0.33336 0.33441 0.33531 0.33584 0.33683 0.33792 0.33853 0.33893 0.33939 0.34207 0.34211 0.34254 0.34389 0.34411 0.34434 0.34512 0.34715 0.34966 0.35032 0.35142 0.35441 0.35464 0.35554 0.35963 0.38512 0.39149 0.40371 0.40827 0.41085 0.41437 0.41475 0.41790 0.42073 0.43304 0.44229 0.44332 0.44584 0.44666 0.45536 0.45635 0.47239 0.47579 0.49688 0.50202 0.50393 0.51850 0.65402 0.66032 0.88378 0.99298 1.19026</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.48256588D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00199945 0.00000215 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000076 0.00000019 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="271">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="271">3.58560 3.62424 2.38348 2.37740 2.64317 2.77102 2.64873 2.76787 2.62317 2.65181 1.95059 2.62161 2.65590 1.95441 2.49171 2.49421 2.92719 2.90669 2.09156 2.90729 2.90645 2.08421 2.08432 2.08952 2.08677 2.08326 2.08880 2.08667 2.76544 2.68146 2.70029 2.76762 2.68232 2.70018 2.09712 2.09540 2.66544 2.07310 2.66653 2.07327 2.64520 2.06866 2.64564 2.06842 2.67939 2.68945 2.67791 2.68790 2.06698 2.06705 2.06779 2.06789 2.07767 2.09250 2.09174 2.07821 2.09318 2.09254 1.83134 2.05636 2.05321 2.10678 2.10171 2.07404 2.11112 2.10336 2.06681 2.04388 2.03383 1.85220 1.98221 1.86339 1.93075 1.91982 1.91332 1.84531 1.95393 1.83318 1.93312 1.94845 1.94545 1.92431 1.93457 1.92616 1.89596 1.89401 1.88780 1.92057 1.91717 1.93683 1.88962 1.90989 1.88887 2.14659 2.18422 1.95236 2.16609 2.16008 1.95695 2.08808 2.12609 2.06901 2.08759 2.12637 2.06922 2.11423 2.13293 2.03598 2.11256 2.13375 2.03686 2.11849 2.08571 2.07897 2.11725 2.08702 2.07890 2.10578 2.07051 2.10685 2.10579 2.06816 2.10922 2.17647 2.00962 2.09710 2.17585 2.00961 2.09773 2.08047 2.08663 2.11608 2.08102 2.08442 2.11775 2.09551 2.12109 2.06655 2.09534 2.12069 2.06714 1.83371 1.94217 1.94092 1.91508 1.91594 1.91453 1.83491 1.94243 1.94204 1.91504 1.91557 1.91248 -2.80887 -0.68400 1.42681 -2.94184 -0.83524 1.27866 0.02741 -3.11338 3.12887 -1.08295 1.05713 0.02459 -3.11691 3.12730 -1.08372 1.05471 -3.13271 0.04819 -0.03426 3.10212 3.06864 -0.07816 3.08320 0.00870 0.00847 3.13750 3.08435 -0.06981 -3.13780 -0.00676 3.13080 -0.01484 1.14780 -3.03537 -0.94437 -1.00965 1.09036 -3.10182 -3.12595 -1.02594 1.06507 -0.48992 2.65702 1.59060 -1.54565 -2.57244 0.57449 1.19802 -3.00643 -0.91847 -0.92207 1.15666 -3.03857 -3.10108 -1.02235 1.06561 -1.26956 1.88455 0.78526 -2.34382 2.96597 -0.16311 3.10564 -0.02596 -0.03404 3.11755 -3.13766 -0.00288 0.00207 3.13686 3.13530 -0.01658 -0.00440 3.12691 3.10170 -0.03606 -0.04003 3.10540 3.13769 -0.00991 -0.00377 3.13181 -3.13855 -0.00197 0.00291 3.13948 0.00081 -3.13904 -3.13399 0.00934 0.00070 -3.14078 -3.13491 0.00680 0.00381 3.13610 -3.12729 0.00500 0.00099 3.13601 -3.13546 -0.00044 3.14097 -0.00239 -0.00146 3.13836 3.13999 0.00741 -0.00084 -3.13341 -3.13821 0.00327 0.00329 -3.13842 3.13736 0.00214 -0.00414 -3.13936</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000100 0.000012 0.007082 0.002000</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.785817e-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="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">10 11 14 15 24 30 25 31 8 14 40 9 15 41 18 19 12 14 32 13 15 33 34 35 36 37 38 39 18 20 22 19 21 23 42 43 26 44 27 45 28 46 29 47 26 28 27 29 48 49 50 51 52 53 54 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.8974 1.9178 1.2613 1.2581 1.3987 1.4664 1.4017 1.4647 1.3881 1.4033 1.0322 1.3873 1.4055 1.0342 1.3186 1.3199 1.549 1.5382 1.1068 1.5385 1.5381 1.1029 1.103 1.1057 1.1043 1.1024 1.1054 1.1042 1.4635 1.419 1.4289 1.4646 1.4194 1.4289 1.1098 1.1088 1.4105 1.097 1.4111 1.0971 1.3998 1.0947 1.4 1.0946 1.4179 1.4232 1.4171 1.4224 1.0938 1.0938 1.0942 1.0943 1.0995 1.1073 1.1069 1.0997 1.1077 1.1073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">10 24 25 8 8 14 9 9 15 6 7 1 1 1 12 12 14 1 1 1 13 13 15 10 10 10 34 34 35 11 11 11 37 37 38 2 2 6 3 3 7 18 18 20 19 19 21 8 8 16 9 9 17 16 16 26 17 17 27 16 16 28 17 17 29 4 4 26 5 5 27 20 20 24 21 21 25 22 22 24 23 23 25 4 4 4 52 52 53 5 5 5 55 55 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 4 5 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">11 30 31 14 40 40 15 41 41 18 19 12 14 32 14 32 32 13 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 6 10 10 7 11 11 20 22 22 21 23 23 16 42 42 17 43 43 26 44 44 27 45 45 28 46 46 29 47 47 26 28 28 27 29 29 24 48 48 25 49 49 24 50 50 25 51 51 52 53 54 53 54 54 55 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">104.9327 117.8234 117.6443 120.7122 120.4164 118.8337 120.9549 120.515 118.4205 117.1049 116.5315 106.1261 113.5813 106.7631 110.6147 109.9892 109.6314 105.7319 111.9574 105.0438 110.7505 111.6294 111.4659 110.2614 110.8394 110.36 108.6318 108.5167 108.1614 110.043 109.8484 110.9687 108.2673 109.4272 108.2243 122.9912 125.149 111.8589 124.1034 123.7641 112.1281 119.6401 121.8153 118.5446 119.6092 121.8342 118.5566 121.1385 122.207 116.6522 121.0424 122.2552 116.7019 121.3812 119.5003 119.1174 121.3104 119.5777 119.111 120.6533 118.6305 120.7135 120.6533 118.4966 120.8495 124.6998 115.1481 120.1521 124.6657 115.1457 120.1886 119.2037 119.556 121.2403 119.2348 119.4279 121.3373 120.0646 121.5306 118.4027 120.0555 121.5071 118.4364 105.0693 111.2789 111.2065 109.7223 109.7744 109.693 105.1379 111.2943 111.2707 109.7211 109.7522 109.5754</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="117">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">11 11 11 10 10 10 30 30 24 24 24 31 31 25 25 25 14 40 8 8 40 40 15 41 9 9 41 41 6 6 7 7 1 1 1 14 14 14 32 32 32 1 1 12 12 32 32 1 1 1 15 15 15 33 33 33 1 1 13 13 33 33 20 20 22 22 18 18 22 22 18 18 20 20 21 21 23 23 19 19 23 23 19 19 21 21 16 16 44 44 17 17 45 45 16 16 46 46 17 17 47 47 4 4 28 28 4 4 26 26 5 5 29 29 5 5 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">10 10 10 11 11 11 24 24 30 30 30 25 25 31 31 31 8 8 14 14 14 14 9 9 15 15 15 15 18 18 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 26 26 26 26 28 28 28 28 27 27 27 27 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">12 14 32 13 15 33 26 28 52 53 54 27 29 55 56 57 18 18 2 10 2 10 19 19 3 11 3 11 16 42 17 43 34 35 36 34 35 36 34 35 36 2 6 2 6 2 6 37 38 39 37 38 39 37 38 39 3 7 3 7 3 7 8 42 8 42 26 44 26 44 28 46 28 46 9 43 9 43 27 45 27 45 29 47 29 47 24 48 24 48 25 49 25 49 24 50 24 50 25 51 25 51 20 48 20 48 22 50 22 50 21 49 21 49 23 51 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">-160.9055 -39.163 81.7896 -168.5376 -47.8443 73.2822 1.6173 -178.3398 179.2212 -62.0993 60.5172 1.4233 -178.5751 179.1674 -62.1059 60.4159 -179.5361 2.7243 -1.953 177.7256 175.822 -4.4995 176.6129 0.48 0.4759 179.7375 176.6879 -4.0505 -179.8207 -0.4072 179.3776 -0.8763 65.7809 -173.8935 -54.092 -57.8392 62.4863 -177.7122 -179.0907 -58.7652 61.0364 -28.13 152.1998 91.0786 -88.5917 -147.4585 32.8713 68.6281 -172.2662 -52.6354 -52.8479 66.2578 -174.1114 -177.6823 -58.5766 61.0542 -72.724 108.0115 45.0102 -134.2543 169.9373 -9.3273 177.8794 -1.5653 -2.0135 178.5418 -179.7757 -0.1728 0.1207 179.7236 179.6407 -0.95 -0.2533 179.1559 177.676 -2.0837 -2.3376 177.9027 179.7682 -0.5783 -0.2187 179.4348 -179.8179 -0.1094 0.1687 179.8771 0.044 -179.858 -179.5604 0.5376 0.0417 -179.9522 -179.6134 0.3927 0.2197 179.6852 -179.1772 0.2884 0.0565 179.6794 -179.6451 -0.0222 179.9636 -0.1361 -0.0812 179.8191 179.9093 0.4272 -0.05 -179.5321 -179.8099 0.1839 0.1884 -179.8178 179.7605 0.1261 -0.2379</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.408615"
                                 y3="3.533978"
                                 z3="-0.257628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.548963"
                                 y3="3.435341"
                                 z3="0.33874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.81231"
                                 y3="0.433714"
                                 z3="0.69711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.14554"
                                 y3="0.123182"
                                 z3="1.236841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.699312"
                                 y3="-5.909919"
                                 z3="-0.67901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.831486"
                                 y3="2.076777"
                                 z3="-1.39609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.579448"
                                 y3="0.811025"
                                 z3="1.218742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.371406"
                                 y3="1.834832"
                                 z3="-0.77746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.192469"
                                 y3="-0.450425"
                                 z3="0.838177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.142771"
                                 y3="2.888321"
                                 z3="-1.401717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.142843"
                                 y3="2.678917"
                                 z3="1.335175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.163755"
                                 y3="3.827677"
                                 z3="-2.591834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.404306"
                                 y3="2.911415"
                                 z3="2.141219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.785893"
                                 y3="2.879351"
                                 z3="-0.709275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.944964"
                                 y3="1.192917"
                                 z3="1.049332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.534533"
                                 y3="0.813134"
                                 z3="-0.697053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.491797"
                                 y3="-2.112211"
                                 z3="0.517844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.252847"
                                 y3="1.076412"
                                 z3="-1.373002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.929399"
                                 y3="-0.771774"
                                 z3="0.940982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.321542"
                                 y3="-0.265611"
                                 z3="-1.129672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.883449"
                                 y3="-2.375525"
                                 z3="0.422708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.98741"
                                 y3="1.623076"
                                 z3="0.368382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.419037"
                                 y3="-3.132588"
                                 z3="0.209294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.972628"
                                 y3="0.26751"
                                 z3="0.535653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.407663"
                                 y3="-4.626591"
                                 z3="-0.273825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.544764"
                                 y3="-0.550831"
                                 z3="-0.518133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.347378"
                                 y3="-3.632616"
                                 z3="0.024912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.199336"
                                 y3="1.358834"
                                 z3="0.988735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.980664"
                                 y3="-4.387881"
                                 z3="-0.187028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.037983"
                                 y3="-0.953069"
                                 z3="0.858409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.092098"
                                 y3="-6.293292"
                                 z3="-0.768952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.440835"
                                 y3="1.851016"
                                 z3="-1.705131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.259793"
                                 y3="3.150139"
                                 z3="1.842154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.88288"
                                 y3="4.856896"
                                 z3="-2.3153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.473387"
                                 y3="3.50497"
                                 z3="-3.381885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.165096"
                                 y3="3.882594"
                                 z3="-3.048287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.281678"
                                 y3="2.423224"
                                 z3="1.683159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.307256"
                                 y3="2.497643"
                                 z3="3.155527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.636924"
                                 y3="3.980084"
                                 z3="2.249913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.065969"
                                 y3="1.643004"
                                 z3="-2.296438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.88823"
                                 y3="1.494484"
                                 z3="1.577023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.13046"
                                 y3="0.591273"
                                 z3="-2.35345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.127937"
                                 y3="-0.112608"
                                 z3="1.315617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.979559"
                                 y3="-0.898006"
                                 z3="-1.950268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.608611"
                                 y3="-1.592928"
                                 z3="0.657797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.373418"
                                 y3="2.465581"
                                 z3="0.70322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.491845"
                                 y3="-2.925495"
                                 z3="0.285523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.140916"
                                 y3="-1.387288"
                                 z3="-0.86516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.412956"
                                 y3="-3.818663"
                                 z3="-0.039436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.567316"
                                 y3="1.971284"
                                 z3="1.809995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.67837"
                                 y3="-5.187493"
                                 z3="-0.426903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.866157"
                                 y3="-0.814513"
                                 z3="1.56673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.551967"
                                 y3="-1.920759"
                                 z3="1.009599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.378882"
                                 y3="-0.820291"
                                 z3="-0.172216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.015381"
                                 y3="-7.341497"
                                 z3="-1.087366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.603939"
                                 y3="-5.691042"
                                 z3="-1.52428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.571969"
                                 y3="-6.216785"
                                 z3="0.210888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a41" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                        </bondArray>
                        <formula concise="C22H26N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">416.3247999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26N4O4S/c1-15(21(27)25-23-13-17-5-9-19(29-3)10-6-17)31-16(2)22(28)26-24-14-18-7-11-20(30-4)12-8-18/h5-16,25-26H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,30,31,20,22,21,23,26,28,27,29,18,19,10,11,16,17,24,25,14,15,8,9,6,7,2,3,4,5,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,27.1,28.1/rA:57SO1O1OONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s1;s10;s11;s2s6s10;s3s7s11;;;s8s16;s9s17;s16;s17;s16;s17;s4;s5;s20s24;s21s25;s22s24;s23s25;s4;s5;s10;s11;s12;s12;s12;s13;s13;s13;s6;s7;s18;s19;s20;s21;s22;s23;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1669412 0.0764458 0.0583522</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-14.07107 -14.04970 -14.04837 -14.02852 -10.01770 -9.99778 -9.97688 -9.96390 -9.96110 -9.95353 -9.95076 -9.94458 -9.93164 -9.92871 -9.92288 -9.92195 -9.91904 -9.91338 -9.91161 -9.90801 -9.90617 -9.90590 -9.90580 -9.89898 -9.89857 -9.88280 -7.67365 -5.69743 -5.69193 -5.68160 -1.00160 -0.99678 -0.98562 -0.98053 -0.94178 -0.92225 -0.80840 -0.79204 -0.78689 -0.77246 -0.75743 -0.72322 -0.70985 -0.69776 -0.69607 -0.68243 -0.65927 -0.64745 -0.63387 -0.61119 -0.59634 -0.57549 -0.56975 -0.55917 -0.55424 -0.54954 -0.53356 -0.53002 -0.51109 -0.49856 -0.49277 -0.48522 -0.47487 -0.46379 -0.44703 -0.44217 -0.43596 -0.43260 -0.43033 -0.42759 -0.42731 -0.41641 -0.41398 -0.41083 -0.39760 -0.39525 -0.38873 -0.38535 -0.38218 -0.38104 -0.37627 -0.37035 -0.36247 -0.35922 -0.35573 -0.35117 -0.34487 -0.34237 -0.33918 -0.33365 -0.32841 -0.32582 -0.31870 -0.31351 -0.31245 -0.30093 -0.29614 -0.29379 -0.28608 -0.28237 -0.27188 -0.24838 -0.24509 -0.23882 -0.23268 -0.22579 -0.22357 -0.22252 -0.20839 -0.19452 -0.18401 -0.17798</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="253">-0.08566 -0.07010 -0.05068 -0.03584 -0.03336 -0.01902 -0.00175 0.01686 0.02256 0.03781 0.04492 0.04601 0.05149 0.07648 0.07790 0.08124 0.08678 0.09076 0.09534 0.10117 0.10445 0.10681 0.11381 0.11658 0.12150 0.13148 0.13170 0.13630 0.13833 0.14485 0.14736 0.14906 0.15214 0.15617 0.15889 0.16409 0.16521 0.17034 0.17076 0.17154 0.17527 0.18176 0.18429 0.18717 0.19023 0.19645 0.19794 0.20333 0.20531 0.21070 0.21226 0.22009 0.22056 0.22780 0.22942 0.23636 0.24728 0.24895 0.25294 0.25668 0.26678 0.27039 0.27402 0.27668 0.28299 0.28604 0.29007 0.29379 0.29589 0.29718 0.30420 0.30665 0.31240 0.31362 0.31861 0.32609 0.32782 0.33663 0.33827 0.34434 0.34817 0.35223 0.36287 0.36657 0.36940 0.37142 0.37259 0.37534 0.38082 0.38300 0.38802 0.38994 0.39340 0.39567 0.40205 0.40512 0.40634 0.41362 0.41992 0.42301 0.42505 0.42925 0.43265 0.43804 0.44207 0.44492 0.45008 0.45598 0.45976 0.46679 0.46703 0.47957 0.48302 0.49152 0.51008 0.51742 0.52234 0.54026 0.54603 0.55582 0.55797 0.56549 0.56613 0.57498 0.58180 0.58400 0.58934 0.59903 0.60831 0.63143 0.63276 0.63761 0.64445 0.64859 0.65277 0.65570 0.66980 0.68197 0.68478 0.69100 0.69509 0.70852 0.71883 0.72860 0.74114 0.75805 0.76315 0.77130 0.78060 0.78356 0.78835 0.79474 0.81251 0.82152 0.82861 0.84116 0.84845 0.85596 0.86880 0.87889 0.89564 0.90808 0.91519 0.92872 0.93242 0.93578 0.94487 0.94901 0.95510 0.96788 0.97315 0.98960 0.99362 0.99950 1.01111 1.03023 1.03199 1.04084 1.04486 1.04629 1.05387 1.05617 1.06305 1.07583 1.08510 1.08574 1.09106 1.09868 1.10129 1.10979 1.11440 1.12442 1.13931 1.14832 1.15588 1.19749 1.20358 1.21263 1.21963 1.22522 1.24596 1.28074 1.28696 1.29080 1.31088 1.34848 1.37840 1.39121 1.43310 1.45554 1.48973 1.49497 1.54613 1.58038 1.72740 1.76498 1.78431 1.79207 5.17148 5.18943 5.34095 7.47378 22.27236 22.29693 22.42014 22.47782 22.50533 22.50996 22.51355 22.52724 22.56648 22.57629 22.57975 22.58731 22.59039 22.60509 22.65118 22.65349 22.66705 22.67768 22.72196 22.74174 22.78523 22.80903 31.44017 31.45701 31.53443 31.56004 41.55209 41.56116 41.56399 41.58204 191.72925</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="370">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                                 x3="-1.604046"
                                 y3="3.521224"
                                 z3="0.733951">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.00831"
                                 y3="0.337522"
                                 z3="-0.040102">
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                           <atom elementType="O"
                                 id="a4"
                                 x3="6.171135"
                                 y3="-0.474544"
                                 z3="0.894951">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.185501"
                                 y3="-5.89531"
                                 z3="-0.364485">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.857863"
                                 y3="2.317958"
                                 z3="-1.132372">
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                           <atom elementType="N"
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                                 x3="-2.899162"
                                 y3="0.653223"
                                 z3="0.956261">
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                           <atom elementType="N"
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                                 z3="0.590385">
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                           </atom>
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                                 z3="-1.313884">
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                           </atom>
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                           </atom>
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                                 x3="-5.922625"
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.784614"
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                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.199858"
                                 y3="1.053601"
                                 z3="0.605152">
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.454257"
                                 y3="0.777743"
                                 z3="-0.706649">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.548003"
                                 y3="-2.143413"
                                 z3="0.578031">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.165846"
                                 y3="1.211394"
                                 z3="-1.248549">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.157787"
                                 y3="-0.852618"
                                 z3="0.90521">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.294697"
                                 y3="-0.062443"
                                 z3="-1.482049">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.818635"
                                 y3="-2.371667"
                                 z3="0.886245">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.897285"
                                 y3="1.175166"
                                 z3="0.592445">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.291397"
                                 y3="-3.191239"
                                 z3="-0.047377">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.961421"
                                 y3="-0.103281"
                                 z3="0.298956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.68486"
                                 y3="-4.630703"
                                 z3="-0.025626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.541593"
                                 y3="-0.505984"
                                 z3="-0.994097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.441092"
                                 y3="-3.603238"
                                 z3="0.591325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.13123"
                                 y3="0.739871"
                                 z3="1.089818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.68449"
                                 y3="-4.417106"
                                 z3="-0.345765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.088695"
                                 y3="-1.312804"
                                 z3="0.116668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.581701"
                                 y3="-6.185459"
                                 z3="-0.030033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.228057"
                                 y3="2.586363"
                                 z3="-1.986569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.750716"
                                 y3="2.838136"
                                 z3="1.804118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.547862"
                                 y3="5.572926"
                                 z3="-1.480919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.933024"
                                 y3="4.586916"
                                 z3="-2.847773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.677216"
                                 y3="4.972157"
                                 z3="-2.735213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.673423"
                                 y3="2.082384"
                                 z3="1.077583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.921035"
                                 y3="1.883114"
                                 z3="2.688573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.206899"
                                 y3="3.52871"
                                 z3="2.044482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.099475"
                                 y3="1.971119"
                                 z3="-2.074061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.289649"
                                 y3="1.332303"
                                 z3="1.443039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.918436"
                                 y3="0.872469"
                                 z3="-2.275907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.512613"
                                 y3="-0.113431"
                                 z3="1.421807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.968022"
                                 y3="-0.380791"
                                 z3="-2.479766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.407694"
                                 y3="-1.575367"
                                 z3="1.35807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.256339"
                                 y3="1.834682"
                                 z3="1.186221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.345703"
                                 y3="-3.014894"
                                 z3="-0.282757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.166667"
                                 y3="-1.151159"
                                 z3="-1.618166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.495967"
                                 y3="-3.746125"
                                 z3="0.842966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.486809"
                                 y3="1.039461"
                                 z3="2.080349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.241862"
                                 y3="-5.230804"
                                 z3="-0.81978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.961383"
                                 y3="-1.462703"
                                 z3="0.768402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.631015"
                                 y3="-2.291483"
                                 z3="-0.12597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.400791"
                                 y3="-0.805416"
                                 z3="-0.816292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.749061"
                                 y3="-7.218733"
                                 z3="-0.367345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.272966"
                                 y3="-5.502224"
                                 z3="-0.561347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.756361"
                                 y3="-6.115092"
                                 z3="1.061175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a41" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                        </bondArray>
                        <formula concise="C22H26N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">416.3247999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26N4O4S/c1-15(21(27)25-23-13-17-5-9-19(29-3)10-6-17)31-16(2)22(28)26-24-14-18-7-11-20(30-4)12-8-18/h5-16,25-26H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,30,31,20,22,21,23,26,28,27,29,18,19,10,11,16,17,24,25,14,15,8,9,6,7,2,3,4,5,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,27.1,28.1/rA:57SO1O1OONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s1;s10;s11;s2s6s10;s3s7s11;;;s8s16;s9s17;s16;s17;s16;s17;s4;s5;s20s24;s21s25;s22s24;s23s25;s4;s5;s10;s11;s12;s12;s12;s13;s13;s13;s6;s7;s18;s19;s20;s21;s22;s23;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1802694 0.0716181 0.0553554</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= 347 347 347 347 347 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 29403 NPrTT= 148968 LenC2= 22754 LenP2D= 66652.</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= 370 RedAO= T EigKep= 6.31D-04 NBF= 370</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</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= 348 348 348 348 348 MxSgAt= 57 MxSgA2= 57.</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">-1769.40682500549</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.26305293083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.143772074656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.77162182123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.508568890402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.87359698937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101975168137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.95433301936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080736029987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.96433149899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009998479629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.96582212190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001490622913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.96591546664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093344741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.96595941439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043947752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.96585128787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000108126528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.96586363547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012347607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.96585543256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008202908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.96586548274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010050180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.96586580392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000321172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.96586581008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.96586581062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.96586581072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.96586581072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1769.96586581</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.763869960564e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.050615969226e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.792743982572e+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=      433804 IEndB=      433804 NGot=   939524096 MDV=   939244203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939244203 LenY=   939106862</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">3.29578842e+00 -1.02643131e+00 -1.24080384e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 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">-0.027724748 0.027980942 -0.010689494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020615703 0.033957801 0.057493759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053921521 -0.045709330 -0.022039709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007308273 0.002295280 0.007069385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001855753 -0.010378760 -0.003039860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007517348 0.007987729 0.006424972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006846068 0.004437646 0.001971174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001055595 0.003941626 0.000703919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005144153 -0.000692927 0.000058312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002447780 -0.015859567 -0.002938928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011868615 -0.003052612 0.020055322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000104033 0.010053463 -0.016776474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015433177 -0.000748902 0.009358085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000629495 -0.039442395 -0.061664013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064735186 0.036203512 0.028201207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014340478 0.002493887 -0.010930583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003499766 0.016339671 0.006143728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014367985 -0.003289802 0.006137686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007717426 -0.012567699 -0.002844810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000097215 -0.002710998 -0.006699410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006140869 0.004798769 0.003195526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006417518 0.010139849 0.006773551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014302496 -0.000456525 -0.000910951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000511133 0.007768243 0.008478477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008989359 -0.005838315 -0.002499682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003259565 -0.004149734 -0.001377231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004332616 -0.000912621 -0.000268867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003610265 0.001046515 -0.000943399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001982613 0.004447748 0.001203305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006023870 0.007158370 0.010558259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008507158 -0.010720969 -0.003164714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005196395 0.007200705 0.001395961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008266034 -0.007582739 -0.006447596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000951388 0.000249964 0.003188772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003757328 -0.002718452 -0.003796462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002562086 -0.001452239 0.000468420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001700634 -0.000829646 -0.002347269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002470834 -0.001551717 0.003551147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001168351 0.004317777 -0.000665083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002591225 -0.001933025 -0.002395299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003197940 -0.000230519 -0.002209666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006120656 -0.001180040 -0.003985581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001570767 0.005552487 0.001243449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002181817 -0.001749847 -0.003008720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000677834 0.001942434 0.001002863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001304501 -0.000793573 -0.001686030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001046705 0.002120032 0.000610719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004000687 -0.004974574 -0.001863702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006974542 -0.001681904 -0.000591409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002450013 0.000934436 0.002169163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000959818 -0.003595939 -0.000909061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004599754 -0.006341061 -0.002606212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000842102 -0.009226052 -0.000916585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003944002 -0.002711982 -0.007684514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008051842 -0.001882047 -0.000546987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007800344 0.003344572 -0.004693757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007261602 0.000253056 0.005684895</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064735186</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013072668</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">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">-1769.98785158252</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99346760350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005616020979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99337378696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000093816541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99350863090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134843942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99351415545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005524549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99363000034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115844889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99364073045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010730107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99363513367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005596779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99364168323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006549568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99364189734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99364190368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99364190384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99364190402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99364190390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000118</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">-1769.99364190</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.762356130957e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.040359267211e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.742267041994e+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=      433804 IEndB=      433804 NGot=   939524096 MDV=   939244203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939244203 LenY=   939106862</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">
                  <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="370">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370</array>
                     <array dataType="xsd:string" dictRef="x:label" size="370">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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            </module>
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         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 01:17:15 2018</scalar>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  <module cmlx:templateRef="l601.mullik">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">S O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H 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="57">0.216402 -0.235570 -0.209595 -0.257489 -0.260191 -0.394502 -0.394376 0.023124 0.035014 -0.582162 -0.543314 -0.660085 -0.677103 0.341799 0.293596 0.483490 0.456368 -0.377102 -0.395284 -0.384673 -0.378937 -0.370310 -0.363061 0.325628 0.323314 -0.356542 -0.361578 -0.347612 -0.347940 -0.536503 -0.537065 0.280488 0.301606 0.257834 0.213182 0.244778 0.263251 0.223075 0.228688 0.290460 0.321540 0.211230 0.225356 0.225766 0.235956 0.284130 0.285267 0.243963 0.240105 0.257208 0.253037 0.250908 0.218998 0.226768 0.247239 0.216761 0.224662</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.67129391e+00 -9.56301205e-01 -1.06622119e+00</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">9.3315 -2.4307 -2.7101</array>
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                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">416.3247999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H26N4O4S/c1-15(21(27)25-23-13-17-5-9-19(29-3)10-6-17)31-16(2)22(28)26-24-14-18-7-11-20(30-4)12-8-18/h5-16,25-26H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,30,31,20,22,21,23,26,28,27,29,18,19,10,11,16,17,24,25,14,15,8,9,6,7,2,3,4,5,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,27.1,28.1/rA:57SO1O1OONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s1;s10;s11;s2s6s10;s3s7s11;;;s8s16;s9s17;s16;s17;s16;s17;s4;s5;s20s24;s21s25;s22s24;s23s25;s4;s5;s10;s11;s12;s12;s12;s13;s13;s13;s6;s7;s18;s19;s20;s21;s22;s23;s26;s27;s28;s29;s30;s30;s30;s31;s31;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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229975</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jan-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">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H26N4O4S)]</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="-4.5926"
                        y3="3.74891"
                        z3="-0.30634"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.60405"
                        y3="3.52122"
                        z3="0.73395"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.00831"
                        y3="0.33752"
                        z3="-0.0401"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.17114"
                        y3="-0.47454"
                        z3="0.89495"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.1855"
                        y3="-5.89531"
                        z3="-0.36449"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.85786"
                        y3="2.31796"
                        z3="-1.13237"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.89916"
                        y3="0.65322"
                        z3="0.95626"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.34367"
                        y3="1.95794"
                        z3="-0.53772"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.41312"
                        y3="-0.59359"
                        z3="0.59039"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.01491"
                        y3="3.43905"
                        z3="-1.31388"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.52954"
                        y3="2.46587"
                        z3="1.11765"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.77678"
                        y3="4.72355"
                        z3="-2.14629"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.92263"
                        y3="2.49768"
                        z3="1.7698"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.78461"
                        y3="3.11909"
                        z3="-0.44784"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.19986"
                        y3="1.0536"
                        z3="0.60515"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.45426"
                        y3="0.77774"
                        z3="-0.70665"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.5480"
                        y3="-2.14341"
                        z3="0.57803"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.16585"
                        y3="1.21139"
                        z3="-1.24855"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.15779"
                        y3="-0.85262"
                        z3="0.90521"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.2947"
                        y3="-0.06244"
                        z3="-1.48205"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.81864"
                        y3="-2.37167"
                        z3="0.88625"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.89729"
                        y3="1.17517"
                        z3="0.59245"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.2914"
                        y3="-3.19124"
                        z3="-0.04738"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.96142"
                        y3="-0.10328"
                        z3="0.29896"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.68486"
                        y3="-4.6307"
                        z3="-0.02563"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.54159"
                        y3="-0.50598"
                        z3="-0.9941"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.44109"
                        y3="-3.60324"
                        z3="0.59133"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.13123"
                        y3="0.73987"
                        z3="1.08982"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.68449"
                        y3="-4.41711"
                        z3="-0.34577"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.0887"
                        y3="-1.3128"
                        z3="0.11667"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.5817"
                        y3="-6.18546"
                        z3="-0.03003"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.22806"
                        y3="2.58636"
                        z3="-1.98657"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.75072"
                        y3="2.83814"
                        z3="1.80412"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.54786"
                        y3="5.57293"
                        z3="-1.48092"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.93302"
                        y3="4.58692"
                        z3="-2.84777"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.67722"
                        y3="4.97216"
                        z3="-2.73521"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.67342"
                        y3="2.08238"
                        z3="1.07758"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.92104"
                        y3="1.88311"
                        z3="2.68857"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.2069"
                        y3="3.52871"
                        z3="2.04448"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.09947"
                        y3="1.97112"
                        z3="-2.07406"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.28965"
                        y3="1.3323"
                        z3="1.44304"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.91844"
                        y3="0.87247"
                        z3="-2.27591"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.51261"
                        y3="-0.11343"
                        z3="1.42181"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.96802"
                        y3="-0.38079"
                        z3="-2.47977"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.40769"
                        y3="-1.57537"
                        z3="1.35807"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.25634"
                        y3="1.83468"
                        z3="1.18622"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.3457"
                        y3="-3.01489"
                        z3="-0.28276"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.16667"
                        y3="-1.15116"
                        z3="-1.61817"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.49597"
                        y3="-3.74613"
                        z3="0.84297"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.48681"
                        y3="1.03946"
                        z3="2.08035"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.24186"
                        y3="-5.2308"
                        z3="-0.81978"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.96138"
                        y3="-1.4627"
                        z3="0.7684"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.63102"
                        y3="-2.29148"
                        z3="-0.12597"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.40079"
                        y3="-0.80542"
                        z3="-0.81629"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.74906"
                        y3="-7.21873"
                        z3="-0.36735"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.27297"
                        y3="-5.50222"
                        z3="-0.56135"/>
                  <atom elementType="H"
                        id="a57"
                        x3="2.75636"
                        y3="-6.11509"
                        z3="1.06117"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <formula concise="C22H26N4O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">416.3247999999997</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/C22H26N4O4S/c1-15(21(27)25-23-13-17-5-9-19(29-3)10-6-17)31-16(2)22(28)26-24-14-18-7-11-20(30-4)12-8-18/h5-16,25-26H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,30,31,20,22,21,23,26,28,27,29,18,19,10,11,16,17,24,25,14,15,8,9,6,7,2,3,4,5,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,27.1,28.1/rA:57SO1O1OONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s1;s10;s11;s2s6s10;s3s7s11;;;s8s16;s9s17;s16;s17;s16;s17;s4;s5;s20s24;s21s25;s22s24;s23s25;s4;s5;s10;s11;s12;s12;s12;s13;s13;s13;s6;s7;s18;s19;s20;s21;s22;s23;s26;s27;s28;s29;s30;s30;s30;s31;s31;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-28677.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=000229975-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000229975</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 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="57">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000217 0.000056 0.054125 0.015717</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">-8.499907e-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">3128.9758569430</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">370</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">860</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">370</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">117</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">117</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">C22H26N4O4S</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="-5.730448"
                                 y3="-0.558155"
                                 z3="0.225468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.131307"
                                 y3="-1.939785"
                                 z3="-0.958192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.146234"
                                 y3="2.502438"
                                 z3="0.291088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.542546"
                                 y3="-3.012648"
                                 z3="-1.200594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.483761"
                                 y3="4.10173"
                                 z3="0.822282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.843352"
                                 y3="-1.570174"
                                 z3="0.96336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.579878"
                                 y3="1.164392"
                                 z3="-0.847802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.64609"
                                 y3="-1.886645"
                                 z3="0.336204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.476152"
                                 y3="1.87534"
                                 z3="-0.399498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.257344"
                                 y3="-1.297377"
                                 z3="1.16555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.948345"
                                 y3="0.610386"
                                 z3="-1.078665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.789371"
                                 y3="-2.573449"
                                 z3="1.86421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.113486"
                                 y3="1.436247"
                                 z3="-1.650853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.057894"
                                 y3="-1.634022"
                                 z3="0.26331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.880816"
                                 y3="1.529342"
                                 z3="-0.46081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.761556"
                                 y3="-2.12209"
                                 z3="0.490426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.93823"
                                 y3="2.097692"
                                 z3="-0.35379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.451222"
                                 y3="-1.811617"
                                 z3="1.063437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.292609"
                                 y3="1.416061"
                                 z3="-0.760544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.926563"
                                 y3="-1.987365"
                                 z3="1.289241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.196232"
                                 y3="1.549924"
                                 z3="-0.717352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.907879"
                                 y3="-2.558969"
                                 z3="-0.862197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.913906"
                                 y3="3.308517"
                                 z3="0.40451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.332177"
                                 y3="-2.700953"
                                 z3="-0.572655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.357832"
                                 y3="3.381508"
                                 z3="0.40007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.208008"
                                 y3="-2.272134"
                                 z3="0.773119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.404215"
                                 y3="2.179276"
                                 z3="-0.348719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.174015"
                                 y3="-2.842226"
                                 z3="-1.387693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.105822"
                                 y3="3.941557"
                                 z3="0.776961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.770103"
                                 y3="-2.923137"
                                 z3="-0.403465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.801213"
                                 y3="3.590922"
                                 z3="0.436517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.954416"
                                 y3="-0.549569"
                                 z3="1.923196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.513083"
                                 y3="-0.059619"
                                 z3="-1.838946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.077443"
                                 y3="-3.328182"
                                 z3="1.11324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.018607"
                                 y3="-3.009936"
                                 z3="2.52608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.675205"
                                 y3="-2.33413"
                                 z3="2.478582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.501347"
                                 y3="2.125192"
                                 z3="-0.882578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.761556"
                                 y3="2.037194"
                                 z3="-2.509246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.929206"
                                 y3="0.779273"
                                 z3="-2.000538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.850604"
                                 y3="-1.249967"
                                 z3="1.944617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.458377"
                                 y3="0.316572"
                                 z3="-1.427498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.43438"
                                 y3="-1.503749"
                                 z3="2.129495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.175499"
                                 y3="0.502063"
                                 z3="-1.37732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.8328"
                                 y3="-1.648697"
                                 z3="2.328478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.234604"
                                 y3="0.615837"
                                 z3="-1.291558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.008822"
                                 y3="-2.67685"
                                 z3="-1.475504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.056727"
                                 y3="3.731142"
                                 z3="0.682579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.085748"
                                 y3="-2.160321"
                                 z3="1.416159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.356489"
                                 y3="1.73061"
                                 z3="-0.645998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.302197"
                                 y3="-3.182506"
                                 z3="-2.41974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.103416"
                                 y3="4.871882"
                                 z3="1.35311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.577542"
                                 y3="-3.221174"
                                 z3="-1.08759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.944039"
                                 y3="-1.888876"
                                 z3="-0.048209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.737523"
                                 y3="-3.613897"
                                 z3="0.460855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.521461"
                                 y3="4.30876"
                                 z3="0.855319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.983849"
                                 y3="2.585562"
                                 z3="0.864122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.909906"
                                 y3="3.551041"
                                 z3="-0.664749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a41" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                        </bondArray>
                        <formula concise="C22H26N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">416.3247999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26N4O4S/c1-15(21(27)25-23-13-17-5-9-19(29-3)10-6-17)31-16(2)22(28)26-24-14-18-7-11-20(30-4)12-8-18/h5-16,25-26H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,30,31,20,22,21,23,26,28,27,29,18,19,10,11,16,17,24,25,14,15,8,9,6,7,2,3,4,5,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,27.1,28.1/rA:57SO1O1OONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s1;s10;s11;s2s6s10;s3s7s11;;;s8s16;s9s17;s16;s17;s16;s17;s4;s5;s20s24;s21s25;s22s24;s23s25;s4;s5;s10;s11;s12;s12;s12;s13;s13;s13;s6;s7;s18;s19;s20;s21;s22;s23;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1802694 0.0716181 0.0553554</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= 29403 NPrTT= 148968 LenC2= 22754 LenP2D= 66652.</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= 370 RedAO= T EigKep= 6.31D-04 NBF= 370</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</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= 348 348 348 348 348 MxSgAt= 57 MxSgA2= 57.</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">-1769.43681136454</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.68223296283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.754578401717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.33491661653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.652683653703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.86252679904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.527610182507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.94592920162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083402402583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.98658589791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040656696293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99301296229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006427064374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99367996483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000667002539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99382986043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149895605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99385168847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021828036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99357687222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000274816244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99358564685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008774623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99357762253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008024317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99359034149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012718965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99359073779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000396298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99359074874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99359075056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99359075058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.99359075053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000049</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">-1769.99359075</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">1.762356599122e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.040359328885e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.742267242035e+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=      434416 IEndB=      434416 NGot=   939524096 MDV=   939243591</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939243591 LenY=   939106250</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</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= 939523152 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= 640000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.00D+03 2.70D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 7.34D+02 3.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 2.52D+00 9.78D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 1.98D-03 5.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">128 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.15D-07 2.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 1.50D-11 2.84D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 4.40D-15 3.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 831 with 174 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 358.29 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">598.024 3.807 250.754 2.730 21.783 226.093</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1147.137 -6.285 420.644 12.817 98.763 478.975</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">PT13135.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 02:12:22 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-88.07583 -18.81276 -18.80086 -18.75242 -18.73142 -14.07872 -14.05744 -14.05372 -14.03492 -10.02018 -9.99883 -9.98518 -9.97132 -9.96800 -9.95880 -9.95865 -9.95169 -9.93954 -9.93695 -9.93162 -9.92955 -9.92614 -9.92147 -9.92062 -9.91651 -9.91410 -9.91229 -9.90728 -9.90685 -9.90645 -9.88716 -7.67639 -5.70030 -5.69550 -5.68456 -0.98848 -0.97892 -0.97621 -0.95749 -0.93145 -0.91208 -0.80923 -0.79171 -0.78650 -0.76981 -0.74551 -0.71700 -0.70749 -0.69674 -0.69454 -0.68160 -0.66069 -0.64826 -0.62698 -0.61361 -0.59858 -0.57760 -0.56929 -0.56141 -0.55656 -0.55150 -0.53677 -0.53093 -0.51275 -0.49832 -0.49243 -0.48463 -0.47571 -0.46008 -0.44347 -0.44139 -0.43264 -0.43079 -0.42737 -0.42056 -0.41937 -0.41797 -0.41376 -0.41253 -0.39971 -0.39583 -0.38542 -0.38365 -0.38209 -0.37725 -0.37282 -0.37117 -0.36215 -0.35467 -0.35337 -0.35236 -0.34880 -0.34047 -0.33823 -0.33544 -0.32963 -0.32620 -0.31643 -0.31451 -0.31356 -0.29939 -0.29722 -0.29279 -0.28544 -0.28342 -0.26967 -0.25092 -0.24846 -0.24296 -0.23321 -0.22995 -0.22629 -0.21793 -0.20155 -0.19838 -0.18546 -0.18217</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="253">-0.09551 -0.07992 -0.05613 -0.04211 -0.04067 -0.03138 -0.00500 0.00846 0.01104 0.02651 0.03130 0.03680 0.03802 0.06883 0.07256 0.07758 0.08179 0.08521 0.08861 0.09303 0.10007 0.10364 0.10668 0.11259 0.11601 0.12504 0.12596 0.12997 0.13368 0.14194 0.14245 0.14426 0.14939 0.15069 0.15182 0.15247 0.15927 0.15991 0.16344 0.16748 0.17140 0.17461 0.17784 0.17970 0.18545 0.18768 0.19132 0.19353 0.20002 0.20438 0.20943 0.21538 0.21874 0.22520 0.22679 0.22898 0.23880 0.24485 0.24716 0.25119 0.26250 0.26388 0.26729 0.27403 0.27672 0.27994 0.28293 0.28596 0.28862 0.29133 0.29781 0.29990 0.30599 0.31062 0.31556 0.31886 0.32498 0.32831 0.33038 0.33791 0.33993 0.34364 0.35237 0.35603 0.36130 0.36350 0.36743 0.37163 0.37732 0.37899 0.38137 0.38600 0.38845 0.39081 0.39230 0.39758 0.40068 0.40355 0.41031 0.41204 0.41382 0.41912 0.42439 0.42809 0.43223 0.43820 0.43897 0.44608 0.45301 0.45520 0.46602 0.47060 0.48143 0.48271 0.48474 0.49490 0.50478 0.51853 0.52811 0.52839 0.53571 0.54834 0.55445 0.56426 0.57553 0.58044 0.58283 0.59325 0.60006 0.60900 0.61774 0.63373 0.63731 0.64142 0.64604 0.64926 0.65409 0.66674 0.67052 0.68304 0.68647 0.69453 0.70452 0.71984 0.72964 0.74539 0.75470 0.76458 0.77511 0.77761 0.78534 0.78916 0.79773 0.81183 0.81406 0.82755 0.84067 0.84868 0.86390 0.87343 0.89096 0.90181 0.90389 0.91395 0.92103 0.92776 0.93258 0.94348 0.94859 0.96368 0.96987 0.97345 0.98267 0.98605 1.01231 1.01900 1.02502 1.02852 1.03221 1.03879 1.04299 1.04942 1.06013 1.07181 1.07678 1.07947 1.08285 1.09675 1.09756 1.10594 1.11525 1.11910 1.12651 1.14782 1.15078 1.18728 1.19710 1.20266 1.20619 1.21541 1.23340 1.25512 1.28071 1.28755 1.30773 1.32563 1.35614 1.37935 1.42066 1.45346 1.47400 1.49619 1.54335 1.56284 1.72055 1.75143 1.76681 1.77637 5.16404 5.17621 5.31788 7.43539 22.26401 22.28827 22.40265 22.45801 22.49375 22.49738 22.50391 22.51574 22.55565 22.56984 22.57334 22.57649 22.58425 22.59322 22.63464 22.64811 22.65085 22.66749 22.70910 22.72462 22.76352 22.78606 31.43546 31.45014 31.52579 31.54291 41.53860 41.54936 41.56210 41.57799 191.67660</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">S O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H 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="57">0.216311 -0.235544 -0.209631 -0.257437 -0.260187 -0.394497 -0.394427 0.023150 0.034978 -0.581998 -0.543272 -0.660079 -0.677189 0.341668 0.293764 0.483531 0.456515 -0.377163 -0.395224 -0.384710 -0.378973 -0.370129 -0.363138 0.325350 0.323233 -0.356327 -0.361429 -0.347728 -0.348025 -0.536549 -0.537046 0.280459 0.301619 0.257839 0.213172 0.244780 0.263266 0.223078 0.228696 0.290444 0.321514 0.211266 0.225341 0.225745 0.235942 0.284086 0.285270 0.243961 0.240055 0.257245 0.253054 0.250912 0.219019 0.226791 0.247242 0.216747 0.224662</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 O N N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.216311 -0.235544 -0.209631 -0.257437 -0.260187 -0.104053 -0.072913 0.023150 0.034978 -0.301539 -0.241653 0.055712 0.037852 0.341668 0.293764 0.483531 0.456515 -0.165898 -0.169883 -0.158965 -0.143031 -0.086043 -0.077868 0.325350 0.323233 -0.112366 -0.121373 -0.090483 -0.094971 0.160172 0.151604</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.56542356e+00 -1.39131439e+00 9.37784549e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.98023667e+02 3.80737709e+00 2.50754214e+02 2.72952448e+00 2.17834673e+01 2.26093473e+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">-3.6016 -1.3884 -0.0017 -0.0016 -0.0015 2.5484 10.2554 17.6947 19.2228</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="165">9.9123 17.4084 19.1815 26.0969 37.3897 40.7310 46.0589 48.0401 57.7504 63.6115 90.6703 102.9079 111.9763 125.3324 134.0964 143.0549 146.4178 166.1141 185.7290 192.2467 197.2665 205.2275 216.6292 230.6958 231.8399 234.9028 246.6778 249.8557 260.8991 278.5603 280.2209 281.4700 299.0021 313.8095 339.4360 372.1520 393.6732 397.7744 408.2537 421.9831 424.8373 442.4679 443.0288 472.0399 477.8718 531.2833 532.0458 577.1004 581.3396 620.0856 623.5694 630.4467 634.0805 656.9444 673.5473 684.4187 706.2728 716.3443 732.4047 735.0383 736.2603 747.6226 747.6395 809.2499 813.8149 838.3951 839.5506 851.4470 853.1387 921.7833 925.0369 926.8181 934.2696 954.1577 963.4995 984.0712 986.4606 986.7419 992.8001 993.0000 995.3249 999.1211 999.5046 1020.5897 1030.9252 1058.5621 1076.7405 1088.4583 1109.5789 1112.1780 1113.4452 1115.2123 1117.1359 1147.1804 1152.6535 1155.4074 1155.9349 1176.4309 1177.9191 1200.9934 1228.0597 1229.7847 1235.0711 1249.2846 1252.2704 1300.5140 1301.0711 1303.8222 1337.4052 1341.0216 1344.3096 1383.2013 1383.8118 1388.6785 1392.2088 1428.9834 1430.8340 1436.5402 1436.9144 1467.0846 1467.3580 1467.3898 1467.6118 1470.5549 1472.8735 1474.3532 1475.0098 1490.0399 1496.2675 1508.7819 1514.9412 1560.1639 1560.9475 1590.0049 1590.9650 1618.4981 1619.9426 1622.8145 1640.1151 2959.8799 2963.2495 2970.5816 2983.9921 2987.0798 2991.5420 3003.1772 3047.8747 3048.8719 3053.1285 3082.2273 3085.3095 3105.1837 3111.1742 3124.8134 3125.8888 3127.4841 3130.3496 3150.7137 3151.8598 3162.5235 3165.7118 3172.3391 3172.4163 3348.7631 3375.8874</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="165">5.7860 5.0965 5.5203 4.2389 3.4471 4.2684 6.2527 5.8763 5.2933 5.1522 4.3605 4.5671 5.7480 5.3173 4.6008 5.4725 5.2603 5.1559 4.0060 2.0909 3.5315 2.3658 3.1699 1.7612 1.0951 1.3105 1.8737 1.4583 4.2053 3.9335 4.9098 4.9241 4.0016 5.0734 4.3818 6.9247 4.5912 4.4068 4.8986 3.2321 3.4185 5.4692 5.4587 5.1561 5.2582 2.3917 2.4451 5.7520 5.4743 1.3488 4.4794 6.8451 5.4719 4.9111 2.1082 2.5340 2.8363 3.6713 4.8133 3.7216 3.7165 5.1890 5.1963 1.3440 1.3383 4.9677 4.8928 1.4783 1.4652 3.5388 1.4435 3.7046 1.3752 1.5034 1.5071 8.1541 3.6611 2.4037 1.3625 1.3636 1.7773 2.5181 2.4880 4.7049 5.0006 2.3137 1.6378 2.0677 2.0392 1.2607 1.2635 1.3426 1.5939 2.3859 2.4655 1.3355 1.3286 1.2536 1.2281 1.2577 2.4398 2.2474 1.3283 2.3862 2.4071 1.3769 1.3527 1.4643 1.8257 1.6193 1.7367 3.5352 3.2495 1.1929 1.1875 3.9053 3.6858 1.2121 1.1903 1.0435 1.0497 1.0461 1.0502 1.0802 1.0814 1.0506 1.0496 1.7551 1.9967 2.5012 2.0696 6.7676 7.3005 5.4488 5.9240 6.8076 6.2585 6.4440 6.4326 1.0330 1.0331 1.0870 1.0873 1.0359 1.0354 1.0845 1.1038 1.0867 1.1040 1.0995 1.0995 1.1009 1.1004 1.0894 1.0929 1.0955 1.0995 1.0884 1.0882 1.0940 1.0937 1.0972 1.0975 1.0772 1.0756</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="165">0.4090 1.0638 0.1863 6.9571 0.2035 3.5977 0.0478 4.4576 2.7492 0.8993 8.4489 2.8807 11.0601 2.4217 2.3526 0.8148 2.3086 1.5391 2.4968 0.1324 17.9995 10.5556 11.1966 3.6675 3.5904 0.5220 5.8080 0.2356 24.6703 7.2954 0.1374 2.4953 12.3351 1.3812 1.3615 4.0367 0.1686 0.5154 1.9664 0.0331 0.0378 1.0241 2.1014 10.9700 6.5436 26.6058 11.0519 16.0333 24.1349 117.1111 0.0876 3.0945 2.9850 3.5172 45.5216 40.7024 19.8542 21.5945 7.3743 3.1637 3.1802 2.7225 6.2964 41.3904 5.1200 4.9605 10.3377 35.1430 54.6965 4.4780 23.7323 41.8382 10.5710 25.2832 27.5555 45.2078 28.0028 65.2193 2.7775 2.7161 20.6331 0.4989 28.8153 0.2131 31.8415 16.6123 22.1922 7.5650 4.0937 0.4430 0.2534 17.6124 4.5383 59.4707 713.6153 3.1371 1.1740 21.3553 132.5450 11.9971 46.4623 156.6898 11.3427 119.4286 238.3972 27.2940 13.5187 10.4647 19.5447 11.1003 34.0428 0.7446 0.9271 34.3555 18.6293 29.3581 33.8630 5.5786 6.9516 20.3711 18.0665 11.9510 4.4446 77.4080 66.1970 9.6800 13.0082 151.9209 324.8811 16.2240 57.8285 28.9461 49.8659 17.6461 20.9461 279.1392 190.0559 49.0894 205.1363 70.4245 88.6461 42.8004 46.1204 28.2887 32.7343 19.3341 47.5531 9.1113 46.0414 25.9540 20.8632 12.1927 9.7643 14.5252 34.4197 4.4444 19.3677 1.1579 1.4010 14.0932 14.4544 5.1855 6.2339 13.8617 9.4555</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="57">16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 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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</module>
