<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000245236</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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="2.35239"
                        y3="-1.14625"
                        z3="1.92227"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.56385"
                        y3="0.90221"
                        z3="2.26405"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.00428"
                        y3="1.02169"
                        z3="0.16244"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.82734"
                        y3="-0.21789"
                        z3="0.0547"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-6.02332"
                        y3="0.29963"
                        z3="0.57116"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.69736"
                        y3="0.3631"
                        z3="-0.27523"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.20237"
                        y3="0.47973"
                        z3="0.16388"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6416"
                        y3="-0.67384"
                        z3="-0.44743"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.27193"
                        y3="-1.04138"
                        z3="0.07801"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.11431"
                        y3="-0.52764"
                        z3="-0.00097"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.58707"
                        y3="1.37293"
                        z3="0.49631"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.07216"
                        y3="-2.02964"
                        z3="0.01023"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.3944"
                        y3="-2.19705"
                        z3="-0.39562"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.38415"
                        y3="1.86154"
                        z3="-0.19236"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.67174"
                        y3="0.84676"
                        z3="-0.43721"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.85782"
                        y3="1.98102"
                        z3="0.2038"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.7169"
                        y3="-1.20587"
                        z3="-0.39077"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.80819"
                        y3="0.6192"
                        z3="-1.78945"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.03977"
                        y3="1.34512"
                        z3="0.05069"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.04539"
                        y3="-1.62785"
                        z3="-0.52675"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.6354"
                        y3="-0.04688"
                        z3="-0.05148"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.86617"
                        y3="1.03343"
                        z3="-1.93871"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.45472"
                        y3="-1.44243"
                        z3="0.03649"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.90061"
                        y3="-0.01778"
                        z3="0.25415"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.13485"
                        y3="0.37654"
                        z3="1.27848"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.59202"
                        y3="-0.61667"
                        z3="-1.56089"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.14018"
                        y3="-0.56045"
                        z3="1.12051"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.17313"
                        y3="2.40669"
                        z3="0.42512"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.66647"
                        y3="-2.85793"
                        z3="-0.42309"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.17778"
                        y3="-2.13273"
                        z3="1.11039"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.77831"
                        y3="-3.1645"
                        z3="-0.00903"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.46701"
                        y3="-2.28004"
                        z3="-1.50091"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.27609"
                        y3="2.0647"
                        z3="-1.27598"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.19336"
                        y3="2.65442"
                        z3="0.32444"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.97939"
                        y3="1.9489"
                        z3="1.30579"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.26869"
                        y3="2.96417"
                        z3="-0.09717"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.75918"
                        y3="-1.36262"
                        z3="-1.49113"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.16328"
                        y3="-2.1387"
                        z3="0.02844"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.51963"
                        y3="1.64702"
                        z3="-2.04223"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.81948"
                        y3="0.46607"
                        z3="-2.17796"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.14159"
                        y3="-0.04967"
                        z3="-2.35002"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.67607"
                        y3="1.95165"
                        z3="0.73849"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.15987"
                        y3="1.8466"
                        z3="-0.93493"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.66278"
                        y3="-2.62924"
                        z3="-0.24575"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.06874"
                        y3="-1.61863"
                        z3="-1.63506"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.45725"
                        y3="1.93986"
                        z3="-2.1359"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.91125"
                        y3="1.13775"
                        z3="-2.46341"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.41262"
                        y3="0.19924"
                        z3="-2.39354"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.54588"
                        y3="-1.96273"
                        z3="1.01811"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.20149"
                        y3="-1.94658"
                        z3="-0.61535"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
               </bondArray>
               <formula concise="C19H26O3S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.3314999999997</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/C19H26O3S2/c1-17-7-6-14-12(13(17)3-4-16(21)22-17)5-8-19-10-11(20)9-15(23-24-19)18(14,19)2/h12-15H,3-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,20,23,12,14,16,13,19,17,21,8,10,7,11,24,15,6,9,4,5,3,2,1/CRV:11.3,16.3,20.1,21.1/rA:50SSOO1O1CCCCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s7;s1s6;s8;s2s6;s8;s9s12;s7;s3s10;s14s15;s9;s6;s11;s10;s4s17s19;s15;s20;s3s5s23;s7;s8;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;/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-2098.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=000245236.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">000245236</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 16 16 16 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="50">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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="50">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 9 11 15 24 21 24 7 9 11 18 8 14 25 10 12 26 13 17 15 20 27 19 28 13 29 30 31 32 16 33 34 16 22 35 36 21 37 38 39 40 41 21 42 43 23 44 45 46 47 48 24 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">2.0875 1.849 1.8295 1.4717 1.3756 1.2088 1.209 1.5625 1.558 1.5513 1.5397 1.5546 1.5428 1.1214 1.5458 1.5401 1.116 1.5264 1.528 1.546 1.5342 1.1223 1.5198 1.1158 1.5309 1.1077 1.11 1.1103 1.1108 1.5307 1.1078 1.1087 1.5362 1.5255 1.1091 1.1072 1.5172 1.1123 1.1159 1.0971 1.0941 1.0982 1.5175 1.1162 1.1124 1.529 1.1082 1.1086 1.0999 1.0946 1.0961 1.5086 1.1147 1.1121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="111">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">2 1 15 7 7 7 9 9 11 6 6 6 8 8 14 7 7 7 10 10 12 1 1 1 6 6 13 8 8 8 15 15 20 2 2 2 6 6 19 8 8 8 13 13 29 9 9 9 12 12 31 7 7 7 16 16 33 3 3 3 10 10 16 14 14 14 15 15 35 9 9 9 21 21 37 6 6 6 39 39 40 11 11 11 21 21 42 10 10 10 23 23 44 4 4 17 15 15 15 46 46 47 20 20 20 24 24 49 3 3 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">9 11 24 9 11 18 11 18 18 8 14 25 14 25 25 10 12 26 12 26 26 6 13 17 13 17 17 15 20 27 20 27 27 6 19 28 19 28 28 13 29 30 29 30 30 12 31 32 31 32 32 16 33 34 33 34 34 10 16 22 16 22 22 15 35 36 35 36 36 21 37 38 37 38 38 39 40 41 40 41 41 21 42 43 42 43 43 23 44 45 44 45 45 17 19 19 46 47 48 47 48 48 24 49 50 49 50 50 5 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="111">96.4341 95.484 121.8248 110.8802 111.1234 109.4408 105.2204 110.2647 109.8495 110.7039 111.4505 109.2729 111.5567 106.8509 106.7991 109.4788 109.6129 109.2806 110.4683 109.004 108.9748 107.0566 106.9518 104.9962 113.5867 112.1 111.5284 110.249 114.2906 107.9275 108.7843 107.4378 107.9093 107.8058 106.9024 107.1763 112.9832 111.0132 110.6615 111.8207 110.0991 109.9436 109.1782 110.1057 105.4987 112.6866 110.6637 109.1317 109.5253 109.5473 104.9968 112.0959 110.6728 109.5635 109.4373 108.9672 105.9018 108.4925 102.8236 105.7295 110.3425 115.6257 112.8224 110.1494 111.1257 110.8683 109.5795 110.2173 104.7802 114.9389 110.7705 110.6729 107.8106 108.2036 103.8059 111.3144 113.1076 110.9163 107.0027 107.0591 107.1311 114.3123 110.75 110.7789 108.4321 108.15 103.8554 110.2534 110.584 110.4531 109.536 110.3559 105.5618 120.5644 120.7222 118.5635 110.2302 111.8573 112.2622 107.7182 106.5516 107.9727 116.1107 110.0696 110.3685 106.8318 108.3131 104.4564 115.0981 120.7567 124.0716</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="192">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="192">9 2 2 2 1 1 1 24 24 24 15 15 9 9 9 11 11 11 18 18 18 7 7 7 11 11 11 18 18 18 7 7 7 9 9 9 18 18 18 7 7 7 9 9 9 11 11 11 6 6 6 14 14 14 25 25 25 6 6 6 8 8 8 25 25 25 7 7 7 12 12 12 26 26 26 7 7 7 10 10 10 26 26 26 1 1 1 6 6 6 17 17 17 1 1 1 6 6 6 13 13 13 8 8 8 20 20 20 27 27 27 8 8 8 15 15 15 27 27 27 2 2 2 6 6 6 28 28 28 8 8 8 29 29 29 30 30 30 7 7 7 33 33 33 34 34 34 3 3 3 10 10 10 22 22 22 3 3 3 10 10 10 16 16 16 9 9 37 37 38 38 11 11 42 42 43 43 10 10 10 44 44 44 45 45 45 20 20 49 49 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="192">1 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="192">2 9 9 9 11 11 11 15 15 15 24 24 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="192">11 6 13 17 6 19 28 10 16 22 5 23 8 14 25 8 14 25 8 14 25 1 13 17 1 13 17 1 13 17 2 19 28 2 19 28 2 19 28 39 40 41 39 40 41 39 40 41 10 12 26 10 12 26 10 12 26 16 33 34 16 33 34 16 33 34 15 20 27 15 20 27 15 20 27 13 29 30 13 29 30 13 29 30 12 31 32 12 31 32 12 31 32 21 37 38 21 37 38 21 37 38 3 16 22 3 16 22 3 16 22 23 44 45 23 44 45 23 44 45 21 42 43 21 42 43 21 42 43 9 31 32 9 31 32 9 31 32 15 35 36 15 35 36 15 35 36 14 35 36 14 35 36 14 35 36 46 47 48 46 47 48 46 47 48 4 19 4 19 4 19 4 17 4 17 4 17 24 49 50 24 49 50 24 49 50 3 5 3 5 3 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="192">-2.0384 -27.459 -149.5373 91.8551 31.5651 -90.1852 151.1348 -39.3725 -156.2487 85.2367 -168.9546 14.0428 -54.6586 -179.4451 62.7574 -171.3126 63.901 -53.8965 67.1955 -57.591 -175.3885 -67.697 50.126 177.6762 52.5359 170.3589 -62.0908 170.9322 -71.2448 56.3055 65.0467 -177.0538 -52.0595 -55.0255 62.874 -172.1317 -173.7006 -55.8011 69.1932 64.5275 -174.9583 -54.5657 -173.2493 -52.7352 67.6575 -57.7299 62.7843 -176.8231 -179.7425 58.9386 -60.4244 -55.0163 -176.3353 64.3017 61.3655 -59.9535 -179.3165 178.7447 56.2613 -60.1541 54.437 -68.0464 175.5382 -61.9764 175.5402 59.1248 58.0246 -179.0842 -59.0441 178.8254 -58.2834 61.7568 -61.4639 61.4273 -178.5325 -58.3046 -179.8602 64.324 -179.0255 59.419 -56.3968 61.2462 -60.3093 -176.1251 68.1127 -54.8995 -169.9588 -49.7709 -172.7831 72.1576 -177.6172 59.3705 -55.6887 -68.9097 168.6013 54.0255 46.9718 -75.5173 169.9069 175.6127 53.1237 -61.4521 -172.3213 -60.3835 69.1586 61.6209 173.5586 -56.8992 -54.9492 56.9886 -173.4693 176.5853 55.2986 -61.1835 -59.7327 178.9806 62.4985 56.535 -64.7517 178.7662 70.8744 -51.9577 -166.6444 -47.5524 -170.3845 74.9288 -172.7373 64.4306 -50.2561 53.8631 177.5086 -67.8303 175.9481 -60.4063 54.2548 -68.6732 54.9724 169.6335 -55.4662 66.1654 -177.7311 67.7162 -170.6523 -54.5488 -176.9106 -55.279 60.8245 173.7971 51.2507 -63.5544 58.2454 -64.3009 -179.106 -72.7849 164.6687 49.8636 47.9252 167.7463 -70.6899 167.9625 -72.2164 49.3475 -63.7097 56.1113 177.6752 154.7775 -29.6405 -81.1547 94.4273 30.5302 -153.8878 -154.8289 29.5963 -30.7483 153.677 81.2695 -94.3053 33.8488 -87.6437 157.5753 155.7576 34.2651 -80.516 -88.4396 150.0679 35.2868 -10.5596 172.7176 112.639 -64.0838 -135.3454 47.9317</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="192">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">300</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 20910 NPrTT= 102958 LenC2= 18443 LenP2D= 57480.</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= 308 RedAO= T EigKep= 6.57D-04 NBF= 308</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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 10 out of a maximum of 300</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="144">0.00075 0.00245 0.00410 0.00492 0.00519 0.00525 0.00570 0.00604 0.00628 0.00920 0.01291 0.01485 0.01685 0.01814 0.02035 0.02382 0.02525 0.02846 0.03003 0.03472 0.03627 0.03698 0.03828 0.03843 0.04015 0.04108 0.04256 0.04425 0.04564 0.04593 0.04669 0.04720 0.04821 0.04919 0.05058 0.05136 0.05224 0.05274 0.05388 0.05415 0.05461 0.05480 0.05509 0.05547 0.05626 0.05683 0.05720 0.05859 0.06146 0.06589 0.06844 0.07334 0.07743 0.07934 0.07967 0.08047 0.08221 0.08301 0.08523 0.08631 0.09229 0.09466 0.09694 0.09819 0.09933 0.10067 0.10302 0.10623 0.10912 0.11603 0.12225 0.12574 0.12865 0.13517 0.14316 0.15728 0.15944 0.15986 0.16001 0.16018 0.16064 0.16162 0.16421 0.17260 0.17668 0.18593 0.18847 0.19937 0.21763 0.22080 0.22453 0.22868 0.23993 0.24354 0.24913 0.25461 0.25812 0.26796 0.27503 0.27625 0.28052 0.28227 0.28366 0.28401 0.28780 0.28890 0.28957 0.29126 0.29498 0.29934 0.30321 0.30495 0.30868 0.31227 0.31484 0.31820 0.31977 0.32037 0.32064 0.32157 0.32278 0.32368 0.32378 0.32520 0.32551 0.32598 0.32687 0.32727 0.32757 0.32781 0.32824 0.32887 0.32955 0.33433 0.33740 0.33908 0.34183 0.34276 0.34322 0.34727 0.35156 0.48368 0.97655 1.00807</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.31136516D-06.</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">0.00133285 0.00000179 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000224 0.00000140 0.00000140</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="357">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000612 0.000054 0.008976 0.001333</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">-4.470174e-06</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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 9 11 15 24 21 24 7 9 11 18 8 14 25 10 12 26 13 17 15 20 27 19 28 13 29 30 31 32 16 33 34 16 22 35 36 21 37 38 39 40 41 21 42 43 23 44 45 46 47 48 24 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">2.3093 1.9489 1.9066 1.5183 1.4003 1.2562 1.248 1.5771 1.5735 1.5647 1.5602 1.5645 1.5521 1.109 1.5604 1.5499 1.1118 1.5452 1.5477 1.5542 1.544 1.1133 1.5446 1.1044 1.5403 1.1057 1.1078 1.1075 1.1107 1.5446 1.107 1.1058 1.5384 1.543 1.1067 1.1054 1.5316 1.1121 1.1036 1.1037 1.1009 1.1031 1.5331 1.1029 1.1114 1.5463 1.1037 1.1069 1.1035 1.1036 1.1035 1.5329 1.1087 1.104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0006|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">2 1 15 7 7 7 9 9 11 6 6 6 8 8 14 7 7 7 10 10 12 1 1 1 6 6 13 8 8 8 15 15 20 2 2 2 6 6 19 8 8 8 13 13 29 9 9 9 12 12 31 7 7 7 16 16 33 3 3 3 10 10 16 14 14 14 15 15 35 9 9 9 21 21 37 6 6 6 39 39 40 11 11 11 21 21 42 10 10 10 23 23 44 4 4 17 15 15 15 46 46 47 20 20 20 24 24 49 3 3 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">9 11 24 9 11 18 11 18 18 8 14 25 14 25 25 10 12 26 12 26 26 6 13 17 13 17 17 15 20 27 20 27 27 6 19 28 19 28 28 13 29 30 29 30 30 12 31 32 31 32 32 16 33 34 33 34 34 10 16 22 16 22 22 15 35 36 35 36 36 21 37 38 37 38 38 39 40 41 40 41 41 21 42 43 42 43 43 23 44 45 44 45 45 17 19 19 46 47 48 47 48 48 24 49 50 49 50 50 5 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="111">94.1951 91.0115 121.4477 110.3403 112.0454 109.9177 105.2639 110.5569 108.624 112.7313 112.8702 106.4593 111.4744 106.1792 106.5617 109.7188 110.4785 109.5227 110.9439 107.9681 108.15 107.5737 107.0771 105.8428 112.3294 112.7582 110.8252 111.2499 115.0625 106.7324 109.695 106.0781 107.5225 108.9778 109.9866 103.7378 113.4137 110.7597 109.5237 112.7989 110.3812 108.8505 108.1466 109.2095 107.3016 113.8799 109.5649 107.2702 110.0426 109.7928 105.9568 111.7844 110.6893 110.0515 109.4184 107.9765 106.7569 109.928 104.0179 105.4887 109.6068 115.1266 112.0007 111.035 109.9692 110.6869 108.3653 109.5168 107.1609 114.2681 109.9213 110.3079 107.6703 108.0011 106.3337 110.4189 112.8807 111.1472 107.2317 107.5722 107.3512 114.8906 110.7246 109.2894 108.0938 106.9797 106.4723 110.3562 110.8964 110.1191 108.2607 110.6638 106.4632 121.3908 121.1098 117.362 109.0974 111.8773 111.9091 108.2444 107.5295 108.0258 117.2584 109.4354 111.9801 104.6551 106.9317 105.7599 118.4726 118.9347 122.3686</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="191">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="191">9 2 2 2 1 1 1 24 24 24 15 15 9 9 9 11 11 11 18 18 18 7 7 7 11 11 11 18 18 18 7 7 7 9 9 9 18 18 18 7 7 7 9 9 9 11 11 11 6 6 6 14 14 14 25 25 25 6 6 6 8 8 8 25 25 25 7 7 7 12 12 12 26 26 26 7 7 7 10 10 10 26 26 26 1 1 1 6 6 6 17 17 17 1 1 1 6 6 6 13 13 13 8 8 8 20 20 20 27 27 27 8 8 8 15 15 15 27 27 27 2 2 2 6 6 6 28 28 28 8 8 8 29 29 29 30 30 30 7 7 7 33 33 33 34 34 34 3 3 3 10 10 10 22 22 22 3 3 3 10 10 10 16 16 16 9 9 37 37 38 38 11 11 42 42 43 43 10 10 10 44 44 44 45 45 45 20 20 49 49 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="191">1 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="191">2 9 9 9 11 11 11 15 15 15 24 24 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="191">11 6 13 17 6 19 28 10 16 22 5 23 8 14 25 8 14 25 8 14 25 1 13 17 1 13 17 1 13 17 2 19 28 2 19 28 2 19 28 39 40 41 39 40 41 39 40 41 10 12 26 10 12 26 10 12 26 16 33 34 16 33 34 16 33 34 15 20 27 15 20 27 15 20 27 13 29 30 13 29 30 13 29 30 12 31 32 12 31 32 12 31 32 21 37 38 21 37 38 21 37 38 3 16 22 3 16 22 3 16 22 23 44 45 23 44 45 23 44 45 21 42 43 21 42 43 21 42 43 9 31 32 9 31 32 9 31 32 15 35 36 15 35 36 15 35 36 14 35 36 14 35 36 14 35 36 46 47 48 46 47 48 46 47 48 4 19 4 19 4 19 4 17 4 17 4 17 24 49 50 24 49 50 24 49 50 3 5 3 5 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="191">-6.0349 -25.1596 -146.104 95.6162 37.4046 -87.5001 155.4347 -39.4843 -156.7686 85.2068 -166.3234 18.9847 -54.2788 178.3125 61.748 -171.2176 61.3737 -55.1908 67.9052 -59.5034 -176.068 -66.2509 51.3356 177.4279 54.8204 172.4069 -61.5008 171.9423 -70.4712 55.6211 57.3599 -179.7661 -56.1509 -62.5894 60.2846 -176.1002 178.9825 -58.1435 65.4717 66.568 -173.4186 -52.7339 -171.3766 -51.3633 69.3214 -56.347 63.6664 -175.6489 177.7623 55.1337 -63.8929 -54.095 -176.7236 64.2497 61.5681 -61.0605 179.9129 -177.7442 60.0038 -57.7656 54.1877 -68.0644 174.1663 -61.2404 176.5075 58.7382 57.1099 -177.3666 -58.1799 179.4622 -55.0143 64.1723 -62.1936 63.33 -177.4834 -53.1417 -174.2444 68.2339 -175.0513 63.846 -53.6758 66.7147 -54.388 -171.9098 66.6781 -57.0401 -171.6238 -51.203 -174.9212 70.4951 -178.3355 57.9463 -56.6374 -67.579 171.253 54.3119 49.7692 -71.3987 171.6602 176.6656 55.4976 -61.4435 -173.0554 -59.311 68.0119 58.4859 172.2303 -60.4468 -57.3615 56.3829 -176.2942 175.4327 55.4725 -62.1035 -58.2425 -178.2027 64.2213 56.6859 -63.2743 179.1497 74.891 -47.9027 -164.879 -47.4249 -170.2186 72.8052 -171.7133 65.493 -51.4833 52.2383 175.6975 -68.0521 174.6039 -61.9369 54.3135 -68.9334 54.5258 170.7763 -56.2126 63.7147 -178.0708 66.7645 -173.3082 -55.0937 -177.4012 -57.4739 60.7406 175.6117 54.7342 -61.8501 58.1047 -62.7728 -179.3571 -70.9516 168.1709 51.5866 57.3287 177.0671 -61.5396 178.7023 -61.5593 59.834 -55.1946 64.5438 -174.0629 150.4104 -33.8043 -87.1852 88.6 27.2626 -156.9521 -151.6187 32.5835 -27.4241 156.7781 86.8852 -88.9125 37.6621 -81.2586 161.8042 159.1983 40.2776 -76.6597 -84.4815 156.5978 39.6606 -17.727 167.798 103.7149 -70.7601 -144.38</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="191">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001</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="2.352387"
                                 y3="-1.146248"
                                 z3="1.92227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.563853"
                                 y3="0.902213"
                                 z3="2.26405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.004284"
                                 y3="1.02169"
                                 z3="0.162437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.827344"
                                 y3="-0.217893"
                                 z3="0.054704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.023323"
                                 y3="0.299632"
                                 z3="0.571158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.697357"
                                 y3="0.363097"
                                 z3="-0.275234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.202369"
                                 y3="0.479725"
                                 z3="0.163875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.641598"
                                 y3="-0.673842"
                                 z3="-0.447434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.271929"
                                 y3="-1.041383"
                                 z3="0.078009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.114313"
                                 y3="-0.527637"
                                 z3="-0.000967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.587067"
                                 y3="1.372934"
                                 z3="0.496309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.072157"
                                 y3="-2.029642"
                                 z3="0.010227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.394402"
                                 y3="-2.197054"
                                 z3="-0.395615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.384154"
                                 y3="1.861542"
                                 z3="-0.192361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.671742"
                                 y3="0.846755"
                                 z3="-0.43721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.85782"
                                 y3="1.981024"
                                 z3="0.203797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.716896"
                                 y3="-1.205869"
                                 z3="-0.390769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.80819"
                                 y3="0.619196"
                                 z3="-1.789452">
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                           <atom elementType="C"
                                 id="a20"
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.635403"
                                 y3="-0.046884"
                                 z3="-0.051479">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.866173"
                                 y3="1.033432"
                                 z3="-1.938706">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.454721"
                                 y3="-1.442425"
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                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.90061"
                                 y3="-0.017778"
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                           <atom elementType="H"
                                 id="a25"
                                 x3="0.134847"
                                 y3="0.376543"
                                 z3="1.278475">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.592018"
                                 y3="-0.616669"
                                 z3="-1.560894">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.14018"
                                 y3="-0.560451"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="2.173128"
                                 y3="2.406692"
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                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.666465"
                                 y3="-2.857925"
                                 z3="-0.423088">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.177778"
                                 y3="-2.132725"
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                           <atom elementType="H"
                                 id="a31"
                                 x3="1.778307"
                                 y3="-3.164498"
                                 z3="-0.009026">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a32"
                                 x3="1.467005"
                                 y3="-2.280042"
                                 z3="-1.500912">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.276086"
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                           <atom elementType="H"
                                 id="a34"
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                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.979394"
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                                 z3="-0.097171">
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                           </atom>
                           <atom elementType="H"
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                                 y3="-1.362624"
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
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                                 id="a42"
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                                 y3="1.951652"
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                                 id="a45"
                                 x3="-3.06874"
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                                 id="a46"
                                 x3="-3.457253"
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.91125"
                                 y3="1.137753"
                                 z3="-2.463407">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.41262"
                                 y3="0.199235"
                                 z3="-2.393537">
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                           </atom>
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                                 id="a49"
                                 x3="-4.545881"
                                 y3="-1.962727"
                                 z3="1.018112">
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.201492"
                                 y3="-1.946577"
                                 z3="-0.615351">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                        </bondArray>
                        <formula concise="C19H26O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.3314999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H26O3S2/c1-17-7-6-14-12(13(17)3-4-16(21)22-17)5-8-19-10-11(20)9-15(23-24-19)18(14,19)2/h12-15H,3-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,20,23,12,14,16,13,19,17,21,8,10,7,11,24,15,6,9,4,5,3,2,1/CRV:11.3,16.3,20.1,21.1/rA:50SSOO1O1CCCCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s7;s1s6;s8;s2s6;s8;s9s12;s7;s3s10;s14s15;s9;s6;s11;s10;s4s17s19;s15;s20;s3s5s23;s7;s8;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.216173 3.731248 4.507029 6.047324 5.639897 7.344829 6.589966 2.483768 2.517022 1.755778 0.000000 3.698264 4.545288 8.287975 2.824417 10.134761 2.950865 4.334069 4.574989 2.185701 6.116833 3.578690 4.168703 2.736526 5.408255 6.881046 6.753028 1.112272 2.796954 3.128546 6.877677 2.138115 7.059508 8.355123 8.935685 4.881717 4.415223 6.501272 4.516114 4.791965 4.781270 3.060591 2.468966 5.298698 5.669919 7.191667 7.549795 0.000000 2.801943 4.099179 8.758715 2.541516 10.488415 3.525899 4.750083 5.045701 2.187181 6.481091 3.877488 4.236878 2.801767 6.060513 7.473103 7.297704 1.115869 4.056741 3.486080 7.248038 2.145921 7.958973 8.646084 9.311462 4.910936 5.239789 6.589164 4.977814 4.903833 4.473859 2.596489 3.103027 6.251245 6.230721 7.488156 8.211288 1.753474 0.000000 4.920676 4.493233 5.980404 5.141147 8.095765 2.191416 2.822170 3.549744 3.505547 4.701216 2.767435 4.501578 4.183769 2.663160 4.558961 4.069811 3.961597 1.097080 3.289756 5.819006 4.066990 4.429729 7.039790 7.018860 3.815599 3.132897 5.316961 2.663069 5.262620 5.206405 5.229869 3.964545 1.996545 2.893952 4.852164 4.457522 3.791730 5.060453 0.000000 4.430532 4.470682 7.235327 3.807861 9.261779 2.211363 3.511930 4.034004 2.767962 5.483528 2.833393 4.402080 3.507111 4.019107 5.773099 5.463058 2.606678 1.094119 2.688618 6.442645 2.842991 5.718901 7.839654 8.108580 4.377466 3.632001 6.044163 3.310557 5.126436 5.152720 4.355380 3.135079 3.598852 4.236437 6.112648 6.038185 2.167689 3.668622 1.761442 0.000000 4.573946 4.921237 5.825830 5.269467 7.745405 2.187236 2.735339 2.681266 2.855956 4.043194 3.494970 3.311228 2.914594 3.261310 4.359351 4.431951 3.436227 1.098171 4.013511 4.831743 4.182108 4.171867 6.241307 6.579583 3.789615 1.987362 4.803699 3.846973 3.855958 4.249032 3.948139 2.408614 2.762963 3.919698 5.205744 5.078248 3.051767 4.376264 1.765341 1.763780 0.000000 4.049425 2.808939 8.749016 2.549492 10.827477 3.524754 4.744553 6.047914 3.895434 7.266569 2.181173 6.239132 5.409928 5.145921 7.522863 6.555801 3.487862 4.048540 1.116172 8.604335 2.149383 8.055804 9.766472 9.789082 4.836869 6.295731 7.274471 2.563201 7.281759 6.354551 5.927126 5.763703 5.347407 4.556318 6.679602 7.067762 4.098331 4.183073 4.217616 3.762916 5.102624 0.000000 4.515278 3.697649 8.278772 2.832313 10.409552 2.949567 4.328685 5.444663 3.595944 6.773082 2.178648 5.816237 4.928470 4.604320 6.922305 6.125955 3.132078 2.786955 1.112361 8.009624 2.142875 7.143812 9.272135 9.326417 4.822969 5.388872 7.050486 2.471956 6.759293 6.231656 5.624967 4.959943 4.454387 4.239311 6.536192 6.578537 3.281622 4.100087 2.869977 2.290767 3.835145 1.754376 0.000000 5.661405 6.788812 3.910948 8.831032 4.531980 5.288267 4.247652 2.819476 5.193986 2.185741 6.642964 2.671402 4.082891 5.036081 3.481273 4.701550 6.538144 5.738027 7.797922 1.108212 7.744019 4.040126 2.167769 3.475268 4.380036 3.173029 2.533706 7.014036 2.017185 2.874176 4.479490 4.330419 5.365706 6.033222 4.881967 5.609241 6.663095 6.849155 6.245505 6.585561 5.055233 8.707015 8.188814 0.000000 6.501257 7.299576 3.328293 9.162842 4.156523 5.337795 4.282454 2.862533 5.638312 2.184366 6.743912 3.443167 4.668022 4.626012 2.769581 4.219625 6.911113 5.368068 7.883935 1.108595 8.020719 2.677065 2.178547 3.080191 4.767847 2.672748 3.094373 6.922770 2.962371 4.019879 5.341118 4.585678 4.636250 5.721883 4.750000 4.899719 6.834228 7.439071 5.646542 6.269920 4.549691 8.852276 8.046787 1.765306 0.000000 7.729473 7.529278 2.534689 9.780511 4.074708 5.702480 4.562215 4.196460 6.827352 3.528453 6.616929 5.641072 6.609176 3.636953 2.167364 2.834445 8.025554 5.439584 7.831998 3.935420 8.589706 1.099942 4.141749 3.409980 5.196645 3.882788 4.311668 6.203060 5.808698 6.154617 7.615061 6.516064 3.297707 4.459920 3.745581 2.572611 7.962347 8.910191 4.986374 6.447576 5.015322 8.626313 7.711780 5.008045 3.614505 0.000000 6.529121 6.513899 3.359958 8.250121 5.178820 4.290715 3.435549 2.992998 5.357837 2.979659 5.389813 4.419674 5.130696 2.830820 2.183690 2.797845 6.439287 3.815410 6.463611 3.561664 7.076682 1.094565 4.401824 4.201979 4.332163 2.373373 3.972504 5.161001 4.655946 5.145188 6.176259 4.901054 2.223280 3.808119 3.856088 3.010420 6.273032 7.337869 3.493953 4.786698 3.277602 7.369356 6.300569 4.435429 3.102193 1.772218 0.000000 7.326105 7.609568 2.749455 9.567905 3.951616 5.534069 4.437023 3.496876 6.321532 2.817505 6.762028 4.680242 5.730738 4.096346 2.189840 3.512594 7.537599 5.272394 7.926244 2.637800 8.385492 1.096066 3.112243 3.044904 5.108780 3.052014 3.813761 6.634626 4.557440 5.308458 6.629202 5.545659 3.816641 5.139889 4.335948 3.771834 7.395160 8.290122 5.152342 6.241537 4.561216 8.849153 7.885677 3.629808 1.999546 1.760153 1.771951 0.000000 7.005015 7.765859 3.151548 10.562973 2.738772 6.786768 5.407511 4.364914 6.943717 3.001754 7.891632 4.586340 6.110687 5.780160 3.677438 4.841689 8.416131 7.411003 9.251547 2.179499 9.439833 4.532236 1.114722 2.119505 5.239197 4.908786 2.786442 8.036700 4.234183 4.372384 6.518790 6.526942 6.301922 6.652796 4.687261 5.541097 8.696572 8.766976 7.693270 8.388236 6.881238 10.022226 9.701310 2.363818 3.056085 5.134501 5.354926 4.194962 0.000000 8.008816 8.758261 3.293762 11.183584 2.669956 7.283158 5.974600 4.737160 7.559904 3.452757 8.539121 5.168010 6.604305 6.155277 3.772807 5.222757 8.951912 7.556279 9.832586 2.181337 10.034505 4.010665 1.112085 2.137012 6.120456 4.889781 3.782354 8.626619 4.629686 5.315123 7.111157 6.735300 6.386426 7.152403 5.408087 5.743280 9.022280 9.388839 7.753930 8.520484 6.844123 10.704923 10.105710 2.654745 2.386626 4.523144 4.873817 3.311573 1.760195 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5300915 0.1214185 0.1172482</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.07026 -0.06685 -0.03295 -0.01913 0.03643 0.04845 0.04886 0.05514 0.06462 0.06898 0.07742 0.07966 0.08527 0.09127 0.09485 0.10161 0.10838 0.10852 0.11317 0.11455 0.11753 0.12611 0.12768 0.13351 0.13447 0.13938 0.14372 0.14590 0.14938 0.15548 0.16042 0.16273 0.16595 0.16874 0.17203 0.17947 0.18225 0.18586 0.19201 0.19528 0.19612 0.20601 0.20937 0.21256 0.21856 0.22369 0.22702 0.23170 0.24059 0.24888 0.25560 0.25720 0.25942 0.26627 0.27560 0.28614 0.28846 0.30153 0.30404 0.31493 0.31764 0.32595 0.32872 0.33418 0.33785 0.34361 0.34714 0.35335 0.35774 0.36380 0.36893 0.38121 0.38732 0.39148 0.39776 0.39885 0.41511 0.41696 0.42107 0.42837 0.43117 0.44148 0.45161 0.45725 0.46061 0.46926 0.47128 0.47629 0.47903 0.48734 0.50306 0.50860 0.51374 0.52010 0.52486 0.52961 0.53885 0.54414 0.55299 0.56060 0.56273 0.57223 0.57995 0.58791 0.59606 0.60312 0.61255 0.62181 0.63130 0.64455 0.65821 0.67081 0.68863 0.71684 0.72564 0.75441 0.77624 0.78716 0.79379 0.81570 0.81685 0.83151 0.83725 0.84932 0.85878 0.87477 0.88743 0.88972 0.90438 0.91389 0.92450 0.93122 0.94221 0.95856 0.98009 0.98962 0.99447 1.00091 1.01129 1.01288 1.02498 1.04158 1.05093 1.05374 1.06186 1.08107 1.09531 1.10450 1.12048 1.13136 1.13764 1.14701 1.15146 1.15756 1.16078 1.16581 1.18403 1.20116 1.21429 1.22187 1.23883 1.24609 1.27864 1.28986 1.32118 1.34897 1.36605 1.40317 1.42826 1.44245 1.45658 1.47984 1.49407 1.60894 1.62163 1.68430 1.71476 1.85234 5.01466 5.14022 5.15216 5.19006 5.19854 5.33643 7.41202 7.51148 22.37947 22.44175 22.49312 22.52212 22.57269 22.57856 22.59751 22.61249 22.63533 22.64445 22.66014 22.66463 22.67771 22.68329 22.69132 22.70028 22.72170 22.74617 22.76312 41.54017 41.54621 41.60723 191.65516 191.77083</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="308">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="308">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                     <matrix cols="308"
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                                 z3="-0.407254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                        </bondArray>
                        <formula concise="C19H26O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.3314999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H26O3S2/c1-17-7-6-14-12(13(17)3-4-16(21)22-17)5-8-19-10-11(20)9-15(23-24-19)18(14,19)2/h12-15H,3-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,20,23,12,14,16,13,19,17,21,8,10,7,11,24,15,6,9,4,5,3,2,1/CRV:11.3,16.3,20.1,21.1/rA:50SSOO1O1CCCCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s7;s1s6;s8;s2s6;s8;s9s12;s7;s3s10;s14s15;s9;s6;s11;s10;s4s17s19;s15;s20;s3s5s23;s7;s8;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 2.309311 0.000000 6.983125 6.827763 0.000000 4.111461 4.302508 10.099565 0.000000 8.712819 8.813772 2.276902 12.126239 0.000000 2.850552 2.832587 5.883529 4.287276 7.973504 0.000000 3.281810 3.202240 4.337871 5.767510 6.424703 1.577120 0.000000 3.913532 4.545092 3.902456 6.640018 5.710918 2.615669 1.564476 0.000000 1.948873 3.128816 6.719530 3.706176 8.599071 1.573468 2.586166 3.036130 0.000000 4.912316 5.370023 2.515875 8.064868 4.171292 3.979419 2.555348 1.560406 4.463031 0.000000 3.020495 1.906572 6.724669 3.713928 8.888470 1.564688 2.605383 3.998605 2.494064 5.152935 0.000000 3.299959 4.705960 5.074842 6.262191 6.563940 3.030964 2.558607 1.549912 2.585894 2.562438 4.416584 0.000000 2.820317 4.443666 6.420592 4.947175 8.052947 2.590502 2.987611 2.573871 1.545151 3.946852 3.900777 1.540274 0.000000 4.640899 3.873578 3.812885 6.703113 6.074734 2.607506 1.552117 2.575762 3.984703 2.970965 3.133847 3.941718 4.461676 0.000000 5.924012 5.817714 1.518319 8.747733 3.662224 4.479688 2.996871 2.570711 5.388941 1.554247 5.439072 3.944289 5.142412 2.541344 0.000000 5.513296 4.843225 2.409088 8.116565 4.670448 3.978963 2.564025 3.002106 5.148697 2.527299 4.534657 4.420411 5.353024 1.544588 1.538445 0.000000 2.800074 3.826975 8.204702 2.434749 10.114553 2.599106 3.980084 4.469670 1.547713 5.958455 2.989527 3.942332 2.546235 5.204624 6.823339 6.518524 0.000000 4.278203 4.238516 6.346123 4.654206 8.452127 1.560161 2.568636 3.162698 2.575635 4.571427 2.538021 3.753545 3.180581 3.069489 4.840434 4.503441 3.035607 0.000000 3.643215 2.834426 8.213134 2.432809 10.376486 2.598998 3.995648 5.209678 2.983680 6.519796 1.544607 5.385390 4.467531 4.560268 6.871626 6.025137 2.618131 3.024503 0.000000 5.953466 6.765814 2.949666 9.145935 3.781104 5.229834 3.970008 2.619189 5.450932 1.544041 6.541541 3.065033 4.539940 4.439502 2.533237 3.886001 6.876509 5.645368 7.815686 0.000000 3.287504 3.452504 8.867834 1.256182 10.911739 3.032992 4.530703 5.424189 2.586446 6.852396 2.594153 5.168408 3.936405 5.477162 7.500917 6.894732 1.531582 3.471520 1.533116 7.966486 0.000000 6.917075 6.825533 2.436715 9.232477 4.194994 4.984281 3.778720 3.200931 5.988298 2.614074 6.052175 4.611896 5.638155 3.148442 1.543046 2.554683 7.265923 4.851167 7.334939 3.084395 7.978420 0.000000 7.036532 7.675028 2.527372 10.474878 2.440424 6.499461 5.084188 3.963429 6.799118 2.536969 7.668131 4.458652 5.980757 5.289458 2.966447 4.317271 8.278890 7.004782 9.043301 1.546314 9.293156 3.624358 0.000000 7.579151 7.765176 1.400252 10.927715 1.247963 6.773739 5.242336 4.466160 7.375635 2.930594 7.757153 5.343767 6.819186 5.008500 2.546445 3.715407 8.883373 7.253128 9.221308 2.629125 9.710419 3.228293 1.532938 0.000000 2.744682 2.621190 4.417313 5.859023 6.388154 2.169883 1.109027 2.155096 2.787030 2.749955 2.759915 2.753507 3.291130 2.149496 3.338430 2.771420 4.236161 3.502263 4.210707 4.180426 4.696566 4.450763 5.107993 5.261796 0.000000 4.712545 5.286145 4.228603 6.857811 6.015699 2.889942 2.201435 1.111830 3.431739 2.177481 4.367816 2.170711 2.856910 2.853135 2.805745 3.394733 4.647804 2.842637 5.422024 2.878795 5.640547 2.850406 4.304321 4.786541 3.083029 0.000000 4.535564 4.967572 2.683202 8.072086 4.187747 4.191735 2.729875 2.162106 4.548956 1.113335 5.153913 2.795771 4.186697 3.249290 2.147943 2.680833 6.094741 5.103166 6.578092 2.158405 6.904497 3.523948 2.716758 3.048079 2.455392 3.074766 0.000000 3.983758 2.419675 6.496114 4.568980 8.729722 2.212009 2.830984 4.333225 3.481000 5.301909 1.104409 5.068208 4.761937 2.763180 5.266412 4.151335 4.022334 2.829961 2.178470 6.768345 3.525741 5.805205 7.784852 7.660777 3.065295 4.624588 5.341505 0.000000 4.279340 5.807928 5.281799 7.094737 6.478207 4.017622 3.522402 2.195129 3.515281 2.842606 5.468028 1.105738 2.157773 4.760884 4.276262 5.065843 4.700648 4.482615 6.367467 2.749465 6.047852 4.753566 4.176821 5.295434 3.783761 2.473817 3.231919 6.098803 0.000000 2.890036 4.426054 5.105703 6.451974 6.467860 3.467672 2.852282 2.176923 2.903505 2.737172 4.601446 1.107808 2.173138 4.248902 4.190788 4.550027 4.307622 4.514545 5.644538 3.282186 5.420176 5.155608 4.422456 5.307615 2.592728 3.080570 2.512877 5.280428 1.782834 0.000000 2.938693 4.952112 7.242754 5.031352 8.711446 3.542934 3.982291 3.527194 2.181751 4.738558 4.666252 2.183606 1.107463 5.499371 6.061989 6.323317 2.767977 4.179788 5.048586 5.139358 4.224550 6.619623 6.522460 7.505885 4.091829 3.864920 4.848190 5.623802 2.506896 2.476217 0.000000 3.807111 5.204001 6.746729 5.134717 8.391703 2.885624 3.437548 2.890101 2.154122 4.330872 4.287164 2.182842 1.110729 4.724553 5.384390 5.696230 2.722384 2.885878 4.681559 4.789230 4.144633 5.573573 6.313002 7.150400 4.019708 2.728336 4.811966 5.064365 2.454830 3.089891 1.771024 0.000000 5.348004 4.663706 4.195004 6.886032 6.431754 2.865887 2.201940 2.897511 4.320968 3.431356 3.515186 4.322984 4.707324 1.106984 2.836261 2.179009 5.370408 2.717946 4.728140 4.717489 5.660740 2.855411 5.656959 5.374311 3.082969 2.732502 3.990503 3.072296 5.014603 4.862786 5.802985 4.709347 0.000000 4.709115 3.400721 4.564906 6.466603 6.819083 2.837851 2.192919 3.532383 4.280661 3.952374 2.761676 4.741557 5.073208 1.105829 3.482836 2.159377 5.347676 3.416212 4.171643 5.463824 5.310522 4.128390 6.226223 5.833540 2.472603 3.876062 4.025773 2.094651 5.661781 4.923445 6.064255 5.403453 1.775989 0.000000 5.252904 4.517440 2.563422 8.214533 4.622739 4.288190 2.841503 3.390598 5.292662 2.764308 4.660260 4.577069 5.567819 2.185865 2.159719 1.106669 6.714631 5.125993 6.201279 4.129101 7.038821 3.488347 4.364802 3.753997 2.593637 4.057609 2.447429 4.344956 5.287761 4.434774 6.431917 6.101821 3.094439 2.477221 0.000000 6.504115 5.579454 2.642970 8.845534 4.793655 4.794430 3.525815 4.011059 6.094325 3.490157 5.183274 5.481038 6.365539 2.194055 2.173687 1.105373 7.384310 5.124057 6.620506 4.694225 7.638211 2.731147 4.934897 4.041466 3.784525 4.228215 3.693729 4.594942 6.084944 5.652505 7.367804 6.624506 2.495603 2.508844 1.780011 0.000000 3.811590 4.740296 8.442742 2.920434 10.352417 2.942536 4.341638 4.642085 2.192057 6.194101 3.556365 4.201736 2.756569 5.453682 6.993820 6.808700 1.112099 2.786213 3.087170 7.001248 2.148611 7.202478 8.478682 9.107512 4.834553 4.553181 6.516346 4.449573 4.795837 4.803132 3.060235 2.462747 5.397540 5.699388 7.167790 7.619302 0.000000 2.896122 4.373325 8.867081 2.576053 10.653160 3.549230 4.772170 5.092870 2.190666 6.520090 3.916961 4.255360 2.806892 6.114714 7.547481 7.333493 1.103617 4.084906 3.496860 7.304281 2.146725 8.065679 8.691869 9.428955 4.875060 5.349361 6.569330 4.994241 4.899179 4.477695 2.572076 3.095056 6.356440 6.284356 7.438007 8.260203 1.773433 0.000000 5.037065 4.524268 6.214034 5.282877 8.400425 2.203125 2.865576 3.646914 3.534452 4.835400 2.747038 4.556675 4.204044 2.767540 4.746164 4.217357 4.001771 1.103696 3.315080 5.998232 4.140281 4.616859 7.237745 7.261949 3.827022 3.270129 5.397652 2.587794 5.285891 5.274214 5.237604 3.932650 2.161942 2.965849 4.948622 4.621116 3.776029 5.085128 0.000000 4.562541 4.613644 7.442490 3.975885 9.530878 2.231995 3.548761 4.116438 2.790793 5.591729 2.843017 4.430454 3.505713 4.115461 5.934950 5.583793 2.639798 1.100923 2.724422 6.593214 2.932411 5.896381 8.003433 8.323119 4.369350 3.775009 6.094439 3.264990 5.110569 5.188265 4.332456 3.074196 3.751441 4.320216 6.168616 6.179718 2.136361 3.685013 1.774848 0.000000 4.715569 5.039844 6.035929 5.438872 8.010185 2.211940 2.763452 2.769717 2.908908 4.165512 3.512832 3.348363 2.938959 3.329294 4.522117 4.542522 3.502016 1.103095 4.063159 5.003754 4.280973 4.334160 6.430453 6.800777 3.792829 2.130705 4.878978 3.818192 3.850091 4.292247 3.960959 2.384743 2.854606 3.967204 5.264208 5.197133 3.077547 4.420507 1.780477 1.775725 0.000000 4.134405 2.913184 8.876783 2.574536 11.047476 3.547030 4.790416 6.116681 3.903476 7.329642 2.192693 6.300895 5.431932 5.220789 7.614886 6.618358 3.496356 4.070622 1.102904 8.687502 2.148750 8.163184 9.836838 9.933580 4.836518 6.411975 7.276845 2.562254 7.321557 6.433430 5.935653 5.732856 5.473934 4.635384 6.680805 7.142234 4.058006 4.204942 4.216597 3.782479 5.133112 0.000000 4.593483 3.809275 8.463070 2.906187 10.671260 2.947893 4.366870 5.502799 3.559847 6.851603 2.180615 5.828271 4.888146 4.715687 7.060727 6.246158 3.080090 2.776659 1.111365 8.112597 2.140266 7.296509 9.383350 9.514534 4.815049 5.497932 7.069607 2.454807 6.733865 6.261017 5.558714 4.857964 4.625242 4.364584 6.595633 6.729221 3.159850 4.049442 2.869117 2.261448 3.825796 1.773878 0.000000 5.658948 6.827846 3.948592 8.954766 4.581578 5.365272 4.282881 2.856979 5.260723 2.195003 6.717816 2.697574 4.156267 5.070283 3.504284 4.707107 6.632498 5.880900 7.895805 1.103743 7.840678 4.107080 2.163080 3.515140 4.382764 3.220708 2.524274 7.110881 2.132284 2.799418 4.543015 4.483068 5.410063 6.056619 4.828813 5.615076 6.791601 6.902096 6.411573 6.727129 5.226397 8.779315 8.270907 0.000000 6.554518 7.350596 3.374215 9.374790 4.180643 5.445387 4.329079 2.896496 5.739016 2.187458 6.851428 3.446574 4.745880 4.681034 2.809664 4.254960 7.054569 5.551190 8.038325 1.106873 8.186080 2.760837 2.196413 3.102010 4.783641 2.714082 3.085691 7.041239 2.973605 3.955711 5.403462 4.735879 4.698376 5.769678 4.740824 4.939659 7.004474 7.536954 5.861480 6.463060 4.752665 8.978550 8.193084 1.770841 0.000000 7.707441 7.333485 2.629639 9.884109 4.295278 5.664543 4.482686 4.173621 6.823181 3.546232 6.545913 5.642674 6.621395 3.508489 2.170918 2.752534 8.064278 5.470166 7.833929 4.062515 8.635031 1.103495 4.327436 3.569024 5.116280 3.848528 4.311226 6.122859 5.843465 6.137096 7.633339 6.552173 3.135162 4.304019 3.702169 2.466073 8.000906 8.925102 5.031123 6.503913 5.069646 8.587060 7.730174 5.125762 3.769378 0.000000 6.582554 6.516036 3.428006 8.485122 5.264480 4.351370 3.423443 2.922560 5.399721 2.913859 5.478609 4.331311 5.102554 2.881320 2.206370 2.869091 6.541462 3.952667 6.627132 3.512768 7.244241 1.103621 4.398457 4.235123 4.307560 2.275126 3.907995 5.265058 4.525513 5.052746 6.135678 4.881995 2.285883 3.875062 3.901002 3.127206 6.364020 7.393174 3.704739 4.948799 3.378818 7.512813 6.479648 4.380608 3.056214 1.788357 0.000000 7.508995 7.677504 2.707776 9.931497 3.898374 5.733913 4.551055 3.639250 6.551260 2.901257 6.934744 4.835285 5.954570 4.157731 2.206641 3.520542 7.826041 5.554750 8.179489 2.776362 8.686499 1.103456 3.195880 3.006997 5.192166 3.204690 3.868154 6.785807 4.722015 5.407447 6.849470 5.823547 3.873570 5.180035 4.330975 3.736968 7.701726 8.546122 5.442616 6.553100 4.868736 9.060002 8.142828 3.791638 2.181716 1.780119 1.785855 0.000000 6.858821 7.592120 3.079014 10.557791 2.770319 6.770872 5.359658 4.345785 6.918980 2.956813 7.850202 4.593580 6.130746 5.714202 3.610875 4.740303 8.419995 7.485427 9.235884 2.182054 9.421939 4.547194 1.108745 2.106948 5.157480 4.903938 2.715125 8.036735 4.365148 4.291403 6.541843 6.627450 6.251855 6.558031 4.531591 5.435106 8.743272 8.733435 7.791580 8.461542 7.000177 9.967627 9.695775 2.373220 3.077379 5.235913 5.290623 4.248471 0.000000 7.977409 8.725634 3.336482 11.341627 2.629306 7.397203 6.042997 4.803235 7.642321 3.491808 8.640751 5.198432 6.685383 6.239190 3.845905 5.282024 9.073685 7.773748 9.973978 2.210855 10.166079 4.172614 1.104021 2.134131 6.144329 4.976904 3.788795 8.768948 4.718281 5.245836 7.168103 6.909991 6.490344 7.215407 5.412779 5.811776 9.190743 9.452869 8.016928 8.742433 7.092289 10.809457 10.264572 2.639381 2.451800 4.824474 4.942650 3.478760 1.764401 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5061766 0.1180855 0.1141492</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= 290 291 291 292 292 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 20910 NPrTT= 102958 LenC2= 18353 LenP2D= 57030.</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= 308 RedAO= T EigKep= 7.19D-04 NBF= 308</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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= 293 293 293 293 293 MxSgAt= 50 MxSgA2= 50.</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">-1759.43407238574</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1758.97524231432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.458830071419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.64290704206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.667664727736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.82815369429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.185246652234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.92036436624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092210671946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.97265673042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052292364182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.97527422386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002617493443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.97626664464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000992420783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.97636200843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095363789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.97636485379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002845360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.97710562011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000740766312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.97711246068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006840573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.97711107495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001385733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.97711274883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001673884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.97711280090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.97711280627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.97711280661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.97711280674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.97711280670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1759.97711281</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">1.754313878493e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.463775324407e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.285749270481e+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=      306938 IEndB=      306938 NGot=   939524096 MDV=   939328971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939328971 LenY=   939233666</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">4.00238644e-01 -5.71432745e-01 -1.98792759e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">16 16 8 8 8 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">-0.008871328 -0.066515744 0.022227446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000239393 0.062515487 0.044381693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003002521 0.010447700 0.002979649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.074994306 -0.010404440 0.007266382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065618205 0.005415228 0.017709381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003161872 0.002921444 -0.001536142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001533235 -0.000474654 0.002537996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001267870 -0.001028973 0.005194892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003665244 -0.000697439 -0.014367028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003692472 -0.000138419 -0.002577491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002510959 0.011271027 -0.017536892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005219747 -0.006800767 -0.001279080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003867153 -0.010643978 -0.004865965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004329605 0.006952334 0.001038091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004170968 0.004684385 0.009059196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000883149 0.004925174 0.000805860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004320983 -0.015390574 -0.010066161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001154277 0.000745751 -0.005997000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009949137 0.019228211 -0.004865331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006997114 -0.009316482 -0.002524695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054739675 0.007722698 -0.007105531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001398001 0.002704237 -0.006877817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004298003 -0.017307521 -0.000644730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029344947 -0.006437022 -0.009445327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002228125 0.000058513 -0.007289501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002231976 -0.001417011 0.003646958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000480953 0.001695163 -0.005811650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003472797 -0.008002948 0.001760614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002780246 0.000169539 -0.001622633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001083260 0.002770895 -0.001141452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001619706 0.002360042 0.000555300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000698149 0.002030623 0.000265040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001660689 -0.000495338 0.001377249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002155919 -0.000258953 -0.000268393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000740651 -0.004219992 -0.001581760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000397336 -0.001484889 -0.002678821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000554991 0.002569071 -0.001108243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003037640 0.006810241 -0.000231744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000384474 0.003553276 -0.000582138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003944011 -0.000790969 -0.001082034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000901654 -0.001802863 -0.002348205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004037802 -0.005866087 -0.003076012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000956524 -0.002619958 -0.001505246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002703228 0.002332351 0.000135119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001392716 0.000032265 0.001713195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000338335 0.002969397 0.002273098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004906000 -0.000039906 -0.003570251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001968391 -0.003416087 -0.002175296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000174494 0.004549424 -0.002454076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000463622 0.004136540 0.003289488</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074994306</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013834275</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">-1760.01075145639</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01080548882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054032429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01080617753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000688704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01161982559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000813648060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01162310183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003276243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01162018684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002914987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01162600794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005821094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01162608488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01162609392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01162609533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01162609543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01162609542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-1760.01162610</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.752886568871e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.369890817875e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.239745838668e+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=      306938 IEndB=      306938 NGot=   939524096 MDV=   939328971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939328971 LenY=   939233666</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="308">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="308">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="308">-88.108264 -88.104984 -18.794309 -18.766472 -18.748294 -10.024117 -10.004095 -9.978777 -9.973528 -9.964444 -9.955433 -9.925979 -9.924796 -9.924447 -9.924083 -9.923952 -9.922606 -9.919380 -9.916658 -9.916600 -9.911140 -9.910877 -9.905956 -9.902988 -7.707546 -7.704138 -5.732208 -5.729035 -5.727177 -5.723517 -5.715001 -5.711748 -0.993876 -0.963496 -0.924566 -0.824975 -0.785325 -0.753164 -0.739674 -0.727123 -0.708758 -0.700628 -0.684820 -0.670754 -0.639750 -0.623912 -0.622996 -0.601581 -0.584623 -0.570058 -0.554017 -0.539229 -0.517344 -0.502092 -0.480438 -0.470853 -0.460216 -0.455156 -0.443857 -0.437431 -0.427874 -0.424036 -0.417669 -0.412697 -0.406395 -0.403401 -0.398469 -0.391840 -0.384355 -0.379878 -0.371001 -0.369474 -0.366992 -0.361343 -0.360580 -0.354489 -0.349863 -0.343291 -0.338318 -0.331600 -0.326249 -0.325575 -0.318974 -0.314801 -0.308555 -0.305822 -0.303640 -0.298336 -0.294252 -0.288989 -0.284801 -0.277224 -0.260193 -0.244597 -0.241869 -0.214642 -0.209414 -0.186320 -0.115492 -0.079196 -0.042700 -0.033933 0.005848 0.036838 0.042277 0.055875 0.061650 0.068849 0.075872 0.077283 0.085511 0.087528 0.093332 0.097256 0.104377 0.107441 0.110232 0.112541 0.114380 0.119467 0.123870 0.129243 0.131378 0.135836 0.141102 0.143091 0.145219 0.150037 0.156548 0.159360 0.162557 0.167601 0.170357 0.174452 0.177862 0.185219 0.186014 0.192107 0.193559 0.198517 0.203206 0.210004 0.213209 0.215131 0.215958 0.223034 0.233922 0.238998 0.244565 0.249055 0.250918 0.261912 0.272925 0.277351 0.284955 0.293419 0.300162 0.303992 0.309732 0.317753 0.322477 0.328001 0.331535 0.336493 0.341228 0.345894 0.350051 0.352182 0.362771 0.370725 0.376514 0.385378 0.388213 0.389426 0.405566 0.407600 0.412040 0.417225 0.421607 0.435778 0.442787 0.446107 0.450957 0.454199 0.463477 0.467397 0.470764 0.477919 0.492253 0.499480 0.506229 0.510383 0.514518 0.518606 0.524194 0.532100 0.539424 0.546281 0.551717 0.567039 0.567984 0.579779 0.585153 0.595379 0.605827 0.620522 0.625419 0.648130 0.657362 0.670310 0.683936 0.710058 0.732271 0.753182 0.765680 0.776231 0.795929 0.804402 0.816840 0.822179 0.829496 0.845599 0.857790 0.861089 0.877926 0.884656 0.897714 0.908508 0.920129 0.924846 0.940533 0.953958 0.969900 0.977747 0.985170 0.996118 0.999823 1.008415 1.016331 1.032649 1.047923 1.051319 1.068979 1.085675 1.100894 1.102415 1.114466 1.128853 1.134571 1.139410 1.149486 1.151515 1.159431 1.162395 1.188282 1.197765 1.210872 1.224383 1.230832 1.232117 1.273207 1.280853 1.304323 1.337604 1.356342 1.387406 1.411788 1.420782 1.429522 1.454017 1.473650 1.594480 1.622562 1.674040 1.701340 1.827249 5.117844 5.143956 5.149563 5.165701 5.181663 5.228884 7.398110 7.442453 22.374732 22.427175 22.483925 22.515436 22.569158 22.576058 22.595025 22.610474 22.629025 22.636834 22.643902 22.654908 22.668097 22.675154 22.681627 22.687043 22.717213 22.738304 22.755924 41.530578 41.537021 41.591911 191.617643 191.686591</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="308">121.096269 121.096276 29.114900 29.116746 29.116901 15.957629 15.956945 15.960136 15.959603 15.957648 15.959073 15.954759 15.956514 15.954239 15.957740 15.956243 15.956041 15.957165 15.955161 15.956586 15.956616 15.956519 15.955778 15.955123 18.395021 18.395191 17.454584 17.454138 17.460880 17.461502 17.477249 17.477105 2.487079 2.639144 2.710092 1.346941 1.425692 1.424811 1.415478 1.524899 1.620428 1.767927 1.530884 1.486888 1.434052 1.848453 1.727085 1.429602 1.461281 1.766987 1.590005 1.544913 1.533885 1.312342 1.403198 1.317334 1.197109 1.045993 1.139706 1.177591 1.230378 1.145235 1.260822 1.261184 1.412173 1.237268 1.118115 1.290797 1.605876 1.358133 1.224767 1.213252 1.439611 1.549799 1.214302 1.675428 1.426536 1.339599 1.573859 1.412525 1.403985 1.307185 1.428260 1.483303 1.807875 1.404832 1.413024 1.418291 1.619132 1.679315 1.671502 1.612907 1.758388 2.315677 1.779212 2.379313 2.314623 2.050722 2.438615 2.017231 2.200247 1.941116 2.258563 2.121847 1.158296 1.113147 1.263607 1.161273 1.193957 1.152937 1.274932 1.325501 1.215432 1.192911 1.499477 1.248945 1.456195 1.234948 1.237094 1.400453 1.348779 1.305525 1.288572 1.403613 1.345802 1.282432 1.243811 1.462088 1.446347 1.320154 1.248319 1.294751 1.280415 1.495722 1.528131 1.385636 1.352852 1.411028 1.349896 1.307259 1.529910 1.459341 1.536621 1.705793 1.587723 1.531902 1.508211 1.697614 1.681183 1.811631 1.706467 1.534746 1.597926 1.776300 1.722987 1.675127 1.762695 1.711095 1.604633 2.146340 1.726198 2.021617 1.852315 2.018133 1.955025 1.796847 1.910501 2.137168 2.174297 2.062163 1.901633 2.084899 2.297684 2.126185 2.268729 2.184662 2.251012 2.133324 1.991855 2.281369 2.154812 2.323697 2.310199 2.281027 2.121953 2.133313 2.290266 2.361978 2.668643 2.013779 2.289524 2.558261 2.233698 2.156549 2.457237 2.180908 2.194635 2.194162 2.144803 2.096425 2.348555 2.196656 2.345087 2.106669 2.380837 2.461143 2.296567 2.347573 2.115350 2.414960 2.368295 2.318839 2.167680 2.242869 2.590903 2.528121 2.385857 2.343756 2.388361 2.471830 2.575709 2.648656 2.719704 2.664612 2.726492 2.773960 2.882294 2.903490 2.871583 2.888203 2.881387 3.021265 3.093194 2.874425 3.006128 2.987292 2.968985 3.035772 2.966142 2.998410 2.941357 3.051468 2.661407 2.891233 2.803687 2.783513 2.798930 2.790501 2.820766 2.800798 2.789503 2.856261 2.801460 2.746992 2.827372 2.956973 2.789106 3.016161 3.068813 3.027344 3.006439 2.850502 2.830477 3.012822 2.922976 3.009883 3.061106 3.046570 3.078224 2.941702 3.020638 3.474839 3.577219 5.101992 4.700899 5.419397 13.835574 13.897235 13.836376 13.889918 13.832559 13.890837 29.655086 29.742741 57.418871 57.409197 57.413855 57.410185 57.406419 57.413970 57.411881 57.410093 57.395831 57.391256 57.381818 57.401512 57.381216 57.392059 57.379986 57.382424 57.406388 57.395781 57.401843 105.847570 105.843541 105.838610 495.177632 495.253498</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.752886568871D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10812.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-22T16:31:04.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S O O O 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="50">0.082401 0.110320 -0.235649 -0.151078 -0.197783 0.361132 -0.038646 -0.089070 -0.204688 -0.174491 -0.668044 -0.483840 -0.497760 -0.509295 0.411705 -0.542682 -0.572458 -0.880816 -0.499902 -0.537981 0.167945 -0.804962 -0.545878 0.162099 0.262865 0.232842 0.247694 0.321897 0.211421 0.238984 0.235759 0.215798 0.220978 0.214668 0.239655 0.227865 0.246405 0.282006 0.240453 0.250771 0.232355 0.282239 0.250784 0.236950 0.221210 0.256825 0.229996 0.230161 0.255737 0.253102</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.11549 -0.07920 -0.04270 -0.03393 0.00585 0.03684 0.04228 0.05587 0.06165 0.06885 0.07587 0.07728 0.08551 0.08753 0.09333 0.09726 0.10438 0.10744 0.11023 0.11254 0.11438 0.11947 0.12387 0.12924 0.13138 0.13584 0.14110 0.14309 0.14522 0.15004 0.15655 0.15936 0.16256 0.16760 0.17036 0.17445 0.17786 0.18522 0.18601 0.19211 0.19356 0.19852 0.20321 0.21000 0.21321 0.21513 0.21596 0.22303 0.23392 0.23900 0.24456 0.24906 0.25092 0.26191 0.27293 0.27735 0.28495 0.29342 0.30016 0.30399 0.30973 0.31775 0.32248 0.32800 0.33154 0.33649 0.34123 0.34589 0.35005 0.35218 0.36277 0.37072 0.37651 0.38538 0.38821 0.38943 0.40557 0.40760 0.41204 0.41722 0.42161 0.43578 0.44279 0.44611 0.45096 0.45420 0.46348 0.46740 0.47076 0.47792 0.49225 0.49948 0.50623 0.51038 0.51452 0.51861 0.52419 0.53210 0.53942 0.54628 0.55172 0.56704 0.56798 0.57978 0.58515 0.59538 0.60583 0.62052 0.62542 0.64813 0.65736 0.67031 0.68394 0.71006 0.73227 0.75318 0.76568 0.77623 0.79593 0.80440 0.81684 0.82218 0.82950 0.84560 0.85779 0.86109 0.87793 0.88466 0.89771 0.90851 0.92013 0.92485 0.94053 0.95396 0.96990 0.97775 0.98517 0.99612 0.99982 1.00841 1.01633 1.03265 1.04792 1.05132 1.06898 1.08567 1.10089 1.10242 1.11447 1.12885 1.13457 1.13941 1.14949 1.15152 1.15943 1.16239 1.18828 1.19776 1.21087 1.22438 1.23083 1.23212 1.27321 1.28085 1.30432 1.33760 1.35634 1.38741 1.41179 1.42078 1.42952 1.45402 1.47365 1.59448 1.62256 1.67404 1.70134 1.82725 5.11784 5.14396 5.14956 5.16570 5.18166 5.22888 7.39811 7.44245 22.37473 22.42717 22.48393 22.51544 22.56916 22.57606 22.59503 22.61047 22.62903 22.63683 22.64390 22.65491 22.66810 22.67515 22.68163 22.68704 22.71721 22.73830 22.75592 41.53058 41.53702 41.59191 191.61764 191.68659</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="308">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="308">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="308">-88.10826 -88.10498 -18.79431 -18.76647 -18.74829 -10.02412 -10.00409 -9.97878 -9.97353 -9.96444 -9.95543 -9.92598 -9.92480 -9.92445 -9.92408 -9.92395 -9.92261 -9.91938 -9.91666 -9.91660 -9.91114 -9.91088 -9.90596 -9.90299 -7.70755 -7.70414 -5.73221 -5.72904 -5.72718 -5.72352 -5.71500 -5.71175 -0.99388 -0.96350 -0.92457 -0.82497 -0.78533 -0.75316 -0.73967 -0.72712 -0.70876 -0.70063 -0.68482 -0.67075 -0.63975 -0.62391 -0.62300 -0.60158 -0.58462 -0.57006 -0.55402 -0.53923 -0.51734 -0.50209 -0.48044 -0.47085 -0.46022 -0.45516 -0.44386 -0.43743 -0.42787 -0.42404 -0.41767 -0.41270 -0.40639 -0.40340 -0.39847 -0.39184 -0.38436 -0.37988 -0.37100 -0.36947 -0.36699 -0.36134 -0.36058 -0.35449 -0.34986 -0.34329 -0.33832 -0.33160 -0.32625 -0.32557 -0.31897 -0.31480 -0.30855 -0.30582 -0.30364 -0.29834 -0.29425 -0.28899 -0.28480 -0.27722 -0.26019 -0.24460 -0.24187 -0.21464 -0.20941 -0.18632 -0.11549 -0.07920 -0.04270 -0.03393 0.00585 0.03684 0.04228 0.05587 0.06165 0.06885 0.07587 0.07728 0.08551 0.08753 0.09333 0.09726 0.10438 0.10744 0.11023 0.11254 0.11438 0.11947 0.12387 0.12924 0.13138 0.13584 0.14110 0.14309 0.14522 0.15004 0.15655 0.15936 0.16256 0.16760 0.17036 0.17445 0.17786 0.18522 0.18601 0.19211 0.19356 0.19852 0.20321 0.21000 0.21321 0.21513 0.21596 0.22303 0.23392 0.23900 0.24456 0.24906 0.25092 0.26191 0.27293 0.27735 0.28495 0.29342 0.30016 0.30399 0.30973 0.31775 0.32248 0.32800 0.33154 0.33649 0.34123 0.34589 0.35005 0.35218 0.36277 0.37072 0.37651 0.38538 0.38821 0.38943 0.40557 0.40760 0.41204 0.41722 0.42161 0.43578 0.44279 0.44611 0.45096 0.45420 0.46348 0.46740 0.47076 0.47792 0.49225 0.49948 0.50623 0.51038 0.51452 0.51861 0.52419 0.53210 0.53942 0.54628 0.55172 0.56704 0.56798 0.57978 0.58515 0.59538 0.60583 0.62052 0.62542 0.64813 0.65736 0.67031 0.68394 0.71006 0.73227 0.75318 0.76568 0.77623 0.79593 0.80440 0.81684 0.82218 0.82950 0.84560 0.85779 0.86109 0.87793 0.88466 0.89771 0.90851 0.92013 0.92485 0.94053 0.95396 0.96990 0.97775 0.98517 0.99612 0.99982 1.00841 1.01633 1.03265 1.04792 1.05132 1.06898 1.08567 1.10089 1.10242 1.11447 1.12885 1.13457 1.13941 1.14949 1.15152 1.15943 1.16239 1.18828 1.19776 1.21087 1.22438 1.23083 1.23212 1.27321 1.28085 1.30432 1.33760 1.35634 1.38741 1.41179 1.42078 1.42952 1.45402 1.47365 1.59448 1.62256 1.67404 1.70134 1.82725 5.11784 5.14396 5.14956 5.16570 5.18166 5.22888 7.39811 7.44245 22.37473 22.42717 22.48393 22.51544 22.56916 22.57606 22.59503 22.61047 22.62903 22.63683 22.64390 22.65491 22.66810 22.67515 22.68163 22.68704 22.71721 22.73830 22.75592 41.53058 41.53702 41.59191 191.61764 191.68659</array>
                        <matrix cols="308"
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                               dictRef="x:label"
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.573E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.436E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-38.1717329,23.2811732,14.8905598,12.5416492,-2.9373347,-0.7456356</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H26O3S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5994517 -0.517396 -2.1177876</array>
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                        x3="2.6162806"
                        y3="1.40403494"
                        z3="0.46212395"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.07263458"
                        y3="-2.05289851"
                        z3="-0.10845536"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.42089159"
                        y3="-2.1932755"
                        z3="-0.45791003"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.40232981"
                        y3="1.87289447"
                        z3="-0.23727335"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.72259385"
                        y3="0.85210995"
                        z3="-0.41839082"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.87612076"
                        y3="1.96991693"
                        z3="0.21469906"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.77515263"
                        y3="-1.22937205"
                        z3="-0.34994282"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.89737601"
                        y3="0.62885702"
                        z3="-1.8452183"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.11356002"
                        y3="1.32922403"
                        z3="0.09014586"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.08669595"
                        y3="-1.65361343"
                        z3="-0.49631513"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.70344259"
                        y3="-0.0857195"
                        z3="0.0696765"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.93270854"
                        y3="1.07240045"
                        z3="-1.93110833"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.48607679"
                        y3="-1.46819152"
                        z3="0.13490525"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.00446741"
                        y3="-0.03330053"
                        z3="0.2840931"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.16398966"
                        y3="0.36550325"
                        z3="1.18659067"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.65185327"
                        y3="-0.60901113"
                        z3="-1.62228594"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.10995361"
                        y3="-0.5551774"
                        z3="1.08423103"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.24822602"
                        y3="2.43357009"
                        z3="0.30619793"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.62273364"
                        y3="-2.86792486"
                        z3="-0.61420198"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.2064326"
                        y3="-2.19248623"
                        z3="0.98234794"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.80951759"
                        y3="-3.1596605"
                        z3="-0.08168567"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.54801537"
                        y3="-2.2216592"
                        z3="-1.56097483"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.33479165"
                        y3="2.0882597"
                        z3="-1.32100296"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.16671465"
                        y3="2.66652428"
                        z3="0.28156994"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.94087736"
                        y3="1.87543442"
                        z3="1.31542413"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.30297915"
                        y3="2.95353338"
                        z3="-0.05389119"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.84092729"
                        y3="-1.32915035"
                        z3="-1.4556023"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.17741798"
                        y3="-2.1669996"
                        z3="0.07078094"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.64197771"
                        y3="1.67382453"
                        z3="-2.09212016"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.92481897"
                        y3="0.45194099"
                        z3="-2.19890299"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.23024747"
                        y3="-0.02466041"
                        z3="-2.43230698"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.71804886"
                        y3="1.94240203"
                        z3="0.77935092"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.26154286"
                        y3="1.75726023"
                        z3="-0.92475241"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.70271676"
                        y3="-2.64536522"
                        z3="-0.2009555"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.15423092"
                        y3="-1.65967781"
                        z3="-1.60110964"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.3734384"
                        y3="2.07106732"
                        z3="-2.09273528"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.9826994"
                        y3="1.01938279"
                        z3="-2.49026105"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.62508345"
                        y3="0.32968663"
                        z3="-2.36308901"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.48200022"
                        y3="-1.8736893"
                        z3="1.16683037"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.26244401"
                        y3="-2.03579998"
                        z3="-0.40725353"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.3314999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H26O3S2/c1-17-7-6-14-12(13(17)3-4-16(21)22-17)5-8-19-10-11(20)9-15(23-24-19)18(14,19)2/h12-15H,3-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,20,23,12,14,16,13,19,17,21,8,10,7,11,24,15,6,9,4,5,3,2,1/CRV:11.3,16.3,20.1,21.1/rA:50SSOO1O1CCCCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s7;s1s6;s8;s2s6;s8;s9s12;s7;s3s10;s14s15;s9;s6;s11;s10;s4s17s19;s15;s20;s3s5s23;s7;s8;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000245236</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H26O3S2)]</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="2.2862"
                        y3="-1.16227"
                        z3="2.02049"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.39522"
                        y3="1.12294"
                        z3="2.33486"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.09313"
                        y3="1.02728"
                        z3="0.21108"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.92032"
                        y3="-0.28513"
                        z3="0.30936"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-6.19256"
                        y3="0.22168"
                        z3="0.56842"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.73038"
                        y3="0.3747"
                        z3="-0.31498"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.20858"
                        y3="0.48286"
                        z3="0.08469"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.65708"
                        y3="-0.67542"
                        z3="-0.51245"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.29925"
                        y3="-1.0394"
                        z3="0.07554"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.13367"
                        y3="-0.53242"
                        z3="-0.02862"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.61628"
                        y3="1.40404"
                        z3="0.46212"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.07264"
                        y3="-2.0529"
                        z3="-0.10846"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.42089"
                        y3="-2.19328"
                        z3="-0.45791"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.40233"
                        y3="1.87289"
                        z3="-0.23727"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.72259"
                        y3="0.85211"
                        z3="-0.41839"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.87612"
                        y3="1.96992"
                        z3="0.2147"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.77515"
                        y3="-1.22937"
                        z3="-0.34994"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.89738"
                        y3="0.62886"
                        z3="-1.84522"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.11356"
                        y3="1.32922"
                        z3="0.09015"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.0867"
                        y3="-1.65361"
                        z3="-0.49632"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.70344"
                        y3="-0.08572"
                        z3="0.06968"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.93271"
                        y3="1.0724"
                        z3="-1.93111"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.48608"
                        y3="-1.46819"
                        z3="0.13491"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.00447"
                        y3="-0.0333"
                        z3="0.28409"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.16399"
                        y3="0.3655"
                        z3="1.18659"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.65185"
                        y3="-0.60901"
                        z3="-1.62229"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.10995"
                        y3="-0.55518"
                        z3="1.08423"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.24823"
                        y3="2.43357"
                        z3="0.3062"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.62273"
                        y3="-2.86793"
                        z3="-0.6142"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.20643"
                        y3="-2.19249"
                        z3="0.98235"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.80952"
                        y3="-3.15966"
                        z3="-0.08169"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.54802"
                        y3="-2.22166"
                        z3="-1.56098"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.33479"
                        y3="2.08826"
                        z3="-1.3210"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.16672"
                        y3="2.66652"
                        z3="0.28157"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.94088"
                        y3="1.87543"
                        z3="1.31542"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.30298"
                        y3="2.95353"
                        z3="-0.05389"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.84093"
                        y3="-1.32915"
                        z3="-1.4556"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.17742"
                        y3="-2.1670"
                        z3="0.07078"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.64198"
                        y3="1.67383"
                        z3="-2.09212"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.92482"
                        y3="0.45194"
                        z3="-2.1989"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.23025"
                        y3="-0.02466"
                        z3="-2.43231"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.71805"
                        y3="1.9424"
                        z3="0.77935"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.26154"
                        y3="1.75726"
                        z3="-0.92475"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.70272"
                        y3="-2.64537"
                        z3="-0.20096"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.15423"
                        y3="-1.65968"
                        z3="-1.60111"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.37344"
                        y3="2.07107"
                        z3="-2.09274"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.9827"
                        y3="1.01938"
                        z3="-2.49026"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.62508"
                        y3="0.32969"
                        z3="-2.36309"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.4820"
                        y3="-1.87369"
                        z3="1.16683"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.26244"
                        y3="-2.0358"
                        z3="-0.40725"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
               </bondArray>
               <formula concise="C19H26O3S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.3314999999997</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/C19H26O3S2/c1-17-7-6-14-12(13(17)3-4-16(21)22-17)5-8-19-10-11(20)9-15(23-24-19)18(14,19)2/h12-15H,3-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,20,23,12,14,16,13,19,17,21,8,10,7,11,24,15,6,9,4,5,3,2,1/CRV:11.3,16.3,20.1,21.1/rA:50SSOO1O1CCCCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s7;s1s6;s8;s2s6;s8;s9s12;s7;s3s10;s14s15;s9;s6;s11;s10;s4s17s19;s15;s20;s3s5s23;s7;s8;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;/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-2922.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=000245236-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">000245236</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 16 16 16 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="50">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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="50">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000833 0.000188 0.112655 0.024356</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.353209e-05</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">2617.2468070964</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">704</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.286203"
                                 y3="-1.162274"
                                 z3="2.020488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.395224"
                                 y3="1.12294"
                                 z3="2.334859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.093131"
                                 y3="1.027284"
                                 z3="0.211079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.920316"
                                 y3="-0.28513"
                                 z3="0.309361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.192558"
                                 y3="0.221678"
                                 z3="0.568418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.730381"
                                 y3="0.374698"
                                 z3="-0.314983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.208584"
                                 y3="0.482862"
                                 z3="0.084693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.65708"
                                 y3="-0.675424"
                                 z3="-0.512454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.299248"
                                 y3="-1.039405"
                                 z3="0.075536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.133671"
                                 y3="-0.532423"
                                 z3="-0.028619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.616281"
                                 y3="1.404035"
                                 z3="0.462124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.072635"
                                 y3="-2.052899"
                                 z3="-0.108455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.420892"
                                 y3="-2.193276"
                                 z3="-0.45791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.40233"
                                 y3="1.872894"
                                 z3="-0.237273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.722594"
                                 y3="0.85211"
                                 z3="-0.418391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.876121"
                                 y3="1.969917"
                                 z3="0.214699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.775153"
                                 y3="-1.229372"
                                 z3="-0.349943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.897376"
                                 y3="0.628857"
                                 z3="-1.845218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.11356"
                                 y3="1.329224"
                                 z3="0.090146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.086696"
                                 y3="-1.653613"
                                 z3="-0.496315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.703443"
                                 y3="-0.085719"
                                 z3="0.069677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.932709"
                                 y3="1.0724"
                                 z3="-1.931108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.486077"
                                 y3="-1.468192"
                                 z3="0.134905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.004467"
                                 y3="-0.033301"
                                 z3="0.284093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.16399"
                                 y3="0.365503"
                                 z3="1.186591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.651853"
                                 y3="-0.609011"
                                 z3="-1.622286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.109954"
                                 y3="-0.555177"
                                 z3="1.084231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.248226"
                                 y3="2.43357"
                                 z3="0.306198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.622734"
                                 y3="-2.867925"
                                 z3="-0.614202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.206433"
                                 y3="-2.192486"
                                 z3="0.982348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.809518"
                                 y3="-3.15966"
                                 z3="-0.081686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.548015"
                                 y3="-2.221659"
                                 z3="-1.560975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.334792"
                                 y3="2.08826"
                                 z3="-1.321003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.166715"
                                 y3="2.666524"
                                 z3="0.28157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.940877"
                                 y3="1.875434"
                                 z3="1.315424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.302979"
                                 y3="2.953533"
                                 z3="-0.053891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.840927"
                                 y3="-1.32915"
                                 z3="-1.455602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.177418"
                                 y3="-2.1670"
                                 z3="0.070781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.641978"
                                 y3="1.673825"
                                 z3="-2.09212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.924819"
                                 y3="0.451941"
                                 z3="-2.198903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.230247"
                                 y3="-0.02466"
                                 z3="-2.432307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.718049"
                                 y3="1.942402"
                                 z3="0.779351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.261543"
                                 y3="1.75726"
                                 z3="-0.924752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.702717"
                                 y3="-2.645365"
                                 z3="-0.200956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.154231"
                                 y3="-1.659678"
                                 z3="-1.60111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.373438"
                                 y3="2.071067"
                                 z3="-2.092735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.982699"
                                 y3="1.019383"
                                 z3="-2.490261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.625083"
                                 y3="0.329687"
                                 z3="-2.363089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.4820"
                                 y3="-1.873689"
                                 z3="1.16683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.262444"
                                 y3="-2.0358"
                                 z3="-0.407254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                        </bondArray>
                        <formula concise="C19H26O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.3314999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H26O3S2/c1-17-7-6-14-12(13(17)3-4-16(21)22-17)5-8-19-10-11(20)9-15(23-24-19)18(14,19)2/h12-15H,3-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,20,23,12,14,16,13,19,17,21,8,10,7,11,24,15,6,9,4,5,3,2,1/CRV:11.3,16.3,20.1,21.1/rA:50SSOO1O1CCCCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s7;s1s6;s8;s2s6;s8;s9s12;s7;s3s10;s14s15;s9;s6;s11;s10;s4s17s19;s15;s20;s3s5s23;s7;s8;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.627132 3.512768 7.244241 1.103622 4.398457 4.235123 4.307560 2.275126 3.907995 5.265058 4.525513 5.052745 6.135678 4.881994 2.285883 3.875061 3.901001 3.127206 6.364020 7.393173 3.704739 4.948799 3.378817 7.512812 6.479648 4.380607 3.056214 1.788357 0.000000 7.508994 7.677504 2.707776 9.931497 3.898375 5.733913 4.551055 3.639250 6.551260 2.901257 6.934744 4.835285 5.954571 4.157730 2.206641 3.520542 7.826041 5.554750 8.179488 2.776362 8.686499 1.103455 3.195881 3.006997 5.192166 3.204690 3.868154 6.785807 4.722015 5.407446 6.849469 5.823547 3.873569 5.180035 4.330975 3.736967 7.701726 8.546121 5.442615 6.553100 4.868735 9.060002 8.142828 3.791637 2.181716 1.780118 1.785855 0.000000 6.858820 7.592120 3.079013 10.557791 2.770319 6.770871 5.359658 4.345785 6.918979 2.956813 7.850202 4.593579 6.130746 5.714201 3.610875 4.740302 8.419995 7.485426 9.235884 2.182054 9.421940 4.547193 1.108744 2.106947 5.157479 4.903938 2.715124 8.036735 4.365148 4.291403 6.541843 6.627449 6.251855 6.558031 4.531590 5.435105 8.743271 8.733434 7.791580 8.461541 7.000176 9.967627 9.695775 2.373219 3.077379 5.235912 5.290622 4.248470 0.000000 7.977409 8.725635 3.336482 11.341627 2.629307 7.397203 6.042997 4.803235 7.642321 3.491809 8.640752 5.198432 6.685383 6.239190 3.845905 5.282024 9.073686 7.773748 9.973978 2.210855 10.166080 4.172614 1.104020 2.134131 6.144329 4.976905 3.788795 8.768948 4.718280 5.245836 7.168103 6.909990 6.490344 7.215407 5.412779 5.811776 9.190743 9.452869 8.016928 8.742433 7.092289 10.809457 10.264572 2.639381 2.451800 4.824474 4.942650 3.478760 1.764402 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H26O3S2</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="2.283796"
                                 y3="1.100362"
                                 z3="-1.702797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.399369"
                                 y3="-1.192421"
                                 z3="-1.953215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.246255"
                                 y3="-1.002183"
                                 z3="-0.398276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.749784"
                                 y3="0.240117"
                                 z3="0.334609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.300117"
                                 y3="-0.191284"
                                 z3="-0.953593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.516099"
                                 y3="-0.376341"
                                 z3="0.611428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.033338"
                                 y3="-0.483829"
                                 z3="0.084955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.870206"
                                 y3="0.694252"
                                 z3="0.57823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.128759"
                                 y3="1.024124"
                                 z3="0.238403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.30101"
                                 y3="0.549614"
                                 z3="-0.027365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.456382"
                                 y3="-1.429968"
                                 z3="-0.062358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.241189"
                                 y3="2.057671"
                                 z3="0.193973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.2180"
                                 y3="2.196347"
                                 z3="0.667241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.615116"
                                 y3="-1.861593"
                                 z3="0.385521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.933328"
                                 y3="-0.821174"
                                 z3="0.3425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.045463"
                                 y3="-1.959521"
                                 z3="-0.18917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.564301"
                                 y3="1.214317"
                                 z3="0.784719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.548888"
                                 y3="-0.594817"
                                 z3="2.155868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.916801"
                                 y3="-1.356322"
                                 z3="0.435196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.280802"
                                 y3="1.68809"
                                 z3="0.330324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.515127"
                                 y3="0.054705"
                                 z3="0.473311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.274443"
                                 y3="-1.003675"
                                 z3="1.836262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.622405"
                                 y3="1.496989"
                                 z3="-0.414438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.13863"
                                 y3="0.062449"
                                 z3="-0.574144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.084527"
                                 y3="-0.392653"
                                 z3="-1.019132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.960849"
                                 y3="0.654461"
                                 z3="1.685644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.181654"
                                 y3="0.545491"
                                 z3="-1.134277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.067292"
                                 y3="-2.452965"
                                 z3="0.085309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.825508"
                                 y3="2.888282"
                                 z3="0.631367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.27963"
                                 y3="2.171935"
                                 z3="-0.907255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.645941"
                                 y3="3.150787"
                                 z3="0.303396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.25021"
                                 y3="2.250341"
                                 z3="1.776189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.642746"
                                 y3="-2.051335"
                                 z3="1.475773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.010611"
                                 y3="-2.671256"
                                 z3="-0.063786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.014663"
                                 y3="-1.89105"
                                 z3="-1.293289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.502405"
                                 y3="-2.933514"
                                 z3="0.064583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.535794"
                                 y3="1.340159"
                                 z3="1.889308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.009398"
                                 y3="2.138851"
                                 z3="0.378396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.26409"
                                 y3="-1.631817"
                                 z3="2.404201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.543688"
                                 y3="-0.416377"
                                 z3="2.592403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.839578"
                                 y3="0.077074"
                                 z3="2.667982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.572824"
                                 y3="-1.989917"
                                 z3="-0.184957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.973362"
                                 y3="-1.760862"
                                 z3="1.468772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.86421"
                                 y3="2.669862"
                                 z3="0.04603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.442868"
                                 y3="1.721123"
                                 z3="1.42477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.736154"
                                 y3="-1.995189"
                                 z3="1.982635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.375509"
                                 y3="-0.943644"
                                 z3="2.473676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.994807"
                                 y3="-0.246168"
                                 z3="2.189632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.526208"
                                 y3="1.877565"
                                 z3="-1.451367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.437441"
                                 y3="2.082654"
                                 z3="0.045532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                        </bondArray>
                        <formula concise="C19H26O3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.3314999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H26O3S2/c1-17-7-6-14-12(13(17)3-4-16(21)22-17)5-8-19-10-11(20)9-15(23-24-19)18(14,19)2/h12-15H,3-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,20,23,12,14,16,13,19,17,21,8,10,7,11,24,15,6,9,4,5,3,2,1/CRV:11.3,16.3,20.1,21.1/rA:50SSOO1O1CCCCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s7;s1s6;s8;s2s6;s8;s9s12;s7;s3s10;s14s15;s9;s6;s11;s10;s4s17s19;s15;s20;s3s5s23;s7;s8;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5061767 0.1180855 0.1141491</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= 20910 NPrTT= 102958 LenC2= 18353 LenP2D= 57030.</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= 308 RedAO= T EigKep= 7.19D-04 NBF= 308</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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= 293 293 293 293 293 MxSgAt= 50 MxSgA2= 50.</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">-1759.47432187851</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1758.90101319667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.573308681840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1758.47566559796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.425347598709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.86212643922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.386460841257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.97728513104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115158691819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.99609158341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018806452372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.00877883145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012687248043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01065531340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001876481943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01107046850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000415155106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01117585864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105390140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01120426498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028406341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01120609460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001829612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01171322683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000507132234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01172018693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006960101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01171928052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000906413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01172039446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001113944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01172042413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01172042932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01172043045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01172043047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.01172043052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</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">-1760.01172043</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.752886222516e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.369890881544e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.239746131501e+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=      307450 IEndB=      307450 NGot=   939524096 MDV=   939328459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939328459 LenY=   939233154</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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="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= 939523284 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= 790000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 3.24D+02 6.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.48D+02 2.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 6.82D-01 1.45D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 2.32D-04 1.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 1.85D-08 1.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 1.53D-12 1.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 1.54D-15 2.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 699 with 153 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 230.37 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">276.859 -5.815 216.344 5.558 0.875 197.903</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">412.005 -8.239 435.611 8.522 4.928 406.759</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">PT11290.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-22T17:18:27.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-88.10824 -88.10495 -18.79430 -18.76648 -18.74829 -10.02412 -10.00409 -9.97878 -9.97352 -9.96445 -9.95545 -9.92598 -9.92479 -9.92445 -9.92410 -9.92397 -9.92261 -9.91941 -9.91666 -9.91660 -9.91116 -9.91089 -9.90596 -9.90299 -7.70753 -7.70411 -5.73219 -5.72901 -5.72716 -5.72349 -5.71498 -5.71172 -0.99387 -0.96350 -0.92456 -0.82498 -0.78533 -0.75317 -0.73968 -0.72713 -0.70876 -0.70063 -0.68482 -0.67075 -0.63975 -0.62391 -0.62299 -0.60158 -0.58463 -0.57006 -0.55402 -0.53923 -0.51735 -0.50209 -0.48044 -0.47085 -0.46022 -0.45516 -0.44386 -0.43743 -0.42788 -0.42404 -0.41767 -0.41270 -0.40640 -0.40340 -0.39847 -0.39184 -0.38436 -0.37988 -0.37100 -0.36947 -0.36699 -0.36134 -0.36058 -0.35449 -0.34986 -0.34329 -0.33832 -0.33160 -0.32625 -0.32557 -0.31898 -0.31480 -0.30855 -0.30582 -0.30364 -0.29834 -0.29425 -0.28898 -0.28480 -0.27722 -0.26019 -0.24459 -0.24185 -0.21464 -0.20942 -0.18630</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.11548 -0.07919 -0.04270 -0.03393 0.00585 0.03683 0.04228 0.05587 0.06165 0.06885 0.07587 0.07729 0.08551 0.08753 0.09333 0.09726 0.10437 0.10745 0.11023 0.11253 0.11438 0.11946 0.12387 0.12925 0.13138 0.13583 0.14110 0.14309 0.14521 0.15003 0.15655 0.15935 0.16256 0.16760 0.17036 0.17445 0.17786 0.18521 0.18602 0.19211 0.19356 0.19851 0.20320 0.21000 0.21321 0.21513 0.21595 0.22303 0.23392 0.23900 0.24456 0.24905 0.25092 0.26190 0.27292 0.27736 0.28496 0.29342 0.30015 0.30398 0.30974 0.31776 0.32248 0.32800 0.33155 0.33650 0.34123 0.34590 0.35005 0.35218 0.36278 0.37076 0.37652 0.38537 0.38821 0.38944 0.40557 0.40760 0.41205 0.41723 0.42161 0.43579 0.44279 0.44611 0.45096 0.45420 0.46347 0.46738 0.47076 0.47790 0.49226 0.49948 0.50619 0.51038 0.51452 0.51862 0.52420 0.53209 0.53943 0.54627 0.55171 0.56699 0.56796 0.57976 0.58515 0.59538 0.60583 0.62051 0.62540 0.64812 0.65735 0.67031 0.68390 0.71005 0.73227 0.75317 0.76568 0.77621 0.79590 0.80439 0.81684 0.82216 0.82945 0.84560 0.85777 0.86108 0.87793 0.88464 0.89771 0.90848 0.92012 0.92483 0.94053 0.95396 0.96987 0.97774 0.98513 0.99610 0.99980 1.00840 1.01632 1.03264 1.04791 1.05131 1.06897 1.08567 1.10090 1.10240 1.11446 1.12885 1.13457 1.13941 1.14948 1.15152 1.15943 1.16239 1.18829 1.19776 1.21087 1.22439 1.23084 1.23212 1.27319 1.28086 1.30432 1.33761 1.35634 1.38742 1.41178 1.42078 1.42952 1.45402 1.47365 1.59447 1.62258 1.67403 1.70135 1.82725 5.11785 5.14396 5.14957 5.16571 5.18170 5.22889 7.39812 7.44247 22.37473 22.42717 22.48392 22.51543 22.56915 22.57606 22.59502 22.61047 22.62902 22.63683 22.64390 22.65490 22.66809 22.67515 22.68162 22.68704 22.71720 22.73829 22.75591 41.53058 41.53702 41.59192 191.61767 191.68662</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S O O O 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="50">0.050006 0.082804 -0.247102 -0.186299 -0.224686 0.374472 -0.029907 -0.110140 -0.157698 -0.129325 -0.642513 -0.481341 -0.478785 -0.506152 0.373789 -0.532030 -0.560780 -0.860894 -0.490101 -0.529308 0.188853 -0.780301 -0.531011 0.174431 0.247508 0.222754 0.234367 0.312717 0.212595 0.233414 0.231491 0.212034 0.223698 0.214889 0.236120 0.229349 0.238787 0.276568 0.238426 0.242069 0.234347 0.279852 0.245213 0.236736 0.222622 0.249179 0.223854 0.230847 0.251415 0.253170</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S S O O O 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="24">0.050006 0.082804 -0.247102 -0.186299 -0.224686 0.374472 0.217601 0.112614 -0.157698 0.105042 -0.329796 -0.035331 -0.035260 -0.067566 0.373789 -0.066561 -0.045426 -0.146052 0.034965 -0.069950 0.188853 -0.076421 -0.026427 0.174431</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">4.20027568e-01 5.63920293e-01 2.14891356e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.76859428e+02 -5.81505301e+00 2.16344283e+02 5.55849292e+00 8.75159403e-01 1.97902721e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0018 -0.0015 -0.0005 4.2284 13.3981 22.1089 32.2155 49.0770 58.6898</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">31.9443 49.0570 58.5698 78.9799 86.4624 93.0805 112.8620 138.8729 158.9965 177.2053 184.6441 209.3081 216.1507 247.1732 275.8492 285.9358 300.3090 304.6975 324.0195 335.7157 339.8981 353.0271 365.8667 381.0199 402.1148 413.2044 424.4015 431.3583 441.2803 451.3126 460.0216 475.2553 478.5375 494.8864 514.2706 522.6872 553.3714 570.6241 581.5269 595.9771 641.0613 675.8898 692.2700 707.2073 740.3998 784.3200 789.5852 807.6145 819.3081 840.9708 846.3519 879.4764 895.3936 911.8530 924.0183 932.9006 946.4997 973.6711 982.5560 999.0724 1008.8763 1017.0654 1023.8080 1031.9697 1046.0478 1056.5870 1079.0178 1092.1186 1093.3949 1100.3458 1121.5191 1126.5345 1132.1148 1141.4427 1152.3143 1166.9618 1169.5379 1175.6990 1187.9202 1188.9510 1196.8385 1220.0870 1222.4194 1234.2844 1246.2920 1254.4335 1265.4890 1272.3577 1287.1252 1291.6734 1307.3259 1311.3305 1313.1264 1325.0501 1328.7972 1332.5850 1336.5930 1339.8499 1346.5471 1350.9894 1360.9476 1362.2244 1387.5382 1388.9632 1423.4315 1434.0134 1441.0071 1457.4804 1459.4721 1463.2266 1463.8468 1474.9218 1479.0982 1486.2769 1493.7691 1497.5367 1638.8771 1649.2296 2940.1466 2953.9698 2954.2810 2961.7958 2964.7870 2980.3931 2983.5265 2990.7842 2991.9450 2993.4972 2997.0893 2998.7830 3004.7162 3024.1463 3038.6096 3043.2584 3046.3438 3056.9774 3061.9878 3066.4742 3068.8801 3076.8249 3089.4234 3090.7943 3094.6757 3108.0623</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">7.3521 4.1317 7.6944 7.2511 5.9067 2.8887 6.1921 2.4873 1.4861 1.3739 3.6003 2.3464 4.8120 2.9949 2.1723 3.0113 2.2678 3.5337 3.8818 2.8812 3.8728 2.8989 3.3417 3.8173 4.6166 5.0947 4.3198 5.6743 3.7082 3.8621 2.2652 3.4055 3.2989 3.2681 2.7529 2.8905 3.4429 4.0442 2.7693 3.7200 4.2740 3.6226 3.6435 3.0716 2.8688 3.2714 3.2515 2.2939 1.7417 1.9795 1.9490 3.1289 2.2875 1.9987 1.7130 2.3779 1.7452 2.1026 2.2001 2.2669 2.2384 1.9099 1.8887 1.9388 2.0905 2.5909 2.8753 1.6379 2.3385 2.3581 2.3876 2.2018 2.2688 2.1163 1.7384 1.8324 1.8758 1.6955 2.0360 1.7512 2.1746 1.6479 1.7864 1.5502 1.3481 1.7063 1.4900 1.5410 1.8523 1.3270 1.5140 1.4343 1.4144 1.5079 1.4260 1.3153 1.4072 1.4120 1.4449 1.3691 1.5082 1.4905 1.2217 1.1837 1.0734 1.0775 1.0759 1.0757 1.0714 1.0827 1.0644 1.0870 1.0717 1.0577 1.0725 1.0525 10.4406 12.1101 1.0794 1.0825 1.0675 1.0638 1.0675 1.0672 1.0615 1.0665 1.0724 1.0499 1.0617 1.0511 1.0379 1.0957 1.0909 1.0926 1.1016 1.0953 1.1028 1.0912 1.0978 1.0916 1.0984 1.0987 1.0990 1.0961</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0044 0.0059 0.0156 0.0266 0.0260 0.0147 0.0465 0.0283 0.0221 0.0254 0.0723 0.0606 0.1325 0.1078 0.0974 0.1451 0.1205 0.1933 0.2401 0.1913 0.2636 0.2129 0.2636 0.3265 0.4398 0.5125 0.4584 0.6221 0.4254 0.4635 0.2824 0.4532 0.4451 0.4716 0.4290 0.4653 0.6212 0.7759 0.5518 0.7785 1.0349 0.9750 1.0288 0.9051 0.9266 1.1857 1.1944 0.8815 0.6888 0.8248 0.8225 1.4259 1.0805 0.9791 0.8617 1.2193 0.9211 1.1744 1.2514 1.3331 1.3423 1.1640 1.1664 1.2165 1.3477 1.7042 1.9724 1.1510 1.6472 1.6822 1.7694 1.6463 1.7133 1.6245 1.3600 1.4702 1.5117 1.3809 1.6928 1.4585 1.8353 1.4453 1.5728 1.3914 1.2337 1.5819 1.4059 1.4699 1.8080 1.3045 1.5246 1.4531 1.4369 1.5598 1.4835 1.3762 1.4812 1.4935 1.5436 1.4722 1.6459 1.6296 1.3858 1.3455 1.2814 1.3055 1.3163 1.3463 1.3446 1.3658 1.3439 1.3932 1.3814 1.3766 1.4100 1.3907 16.5222 19.4070 5.4974 5.5652 5.4894 5.4981 5.5287 5.5852 5.5674 5.6205 5.6560 5.5430 5.6187 5.5689 5.5210 5.9039 5.9343 5.9621 6.0230 6.0307 6.0917 6.0456 6.0914 6.0885 6.1769 6.1839 6.2013 6.2384</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="144">3.4867 4.8426 0.2130 0.4828 0.8163 3.8865 2.8601 0.2116 0.2865 0.3448 0.5753 0.1427 2.0969 0.0688 0.5507 0.3856 0.0944 2.5392 3.2095 1.3269 1.7611 3.1648 2.2160 2.7788 2.6633 0.9304 2.9327 1.3321 2.7256 1.3371 2.0355 2.9720 2.1076 0.3258 1.2933 3.6815 4.5940 2.8654 5.4878 0.6145 6.5525 1.7716 3.0399 7.2322 1.6700 3.8321 1.2169 0.4145 0.3731 2.4845 11.9440 24.2350 11.7789 10.4252 3.4216 49.8088 6.3147 20.3336 22.3352 23.9491 31.7589 1.4774 7.3407 12.9207 7.4731 59.5234 14.0505 42.3050 59.7678 24.0201 10.2985 18.7030 28.6304 15.9292 42.9920 14.7433 44.4535 24.4588 1.0740 5.4439 22.5970 4.6457 23.9200 6.7775 10.5548 11.3318 4.4672 2.3086 7.7025 2.8715 3.9794 1.6970 3.3456 9.2443 1.2321 4.0001 1.6655 3.3165 2.7130 2.5181 1.4620 1.7780 19.4739 30.3148 34.1803 10.3443 11.7494 18.4275 3.4365 20.8223 6.8552 12.7667 2.7876 11.9102 4.2764 1.1962 229.0229 345.3660 0.1031 18.9896 8.2789 33.6905 20.9115 15.0588 9.0419 13.4831 24.6599 1.6919 39.7569 18.5326 28.7491 22.8383 12.5333 18.1527 42.7257 26.5126 33.4164 4.4746 21.2204 4.2530 11.3913 37.9407 20.3597 32.5779</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="50">16 16 8 8 8 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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                             units="nonsi:hartree">-1759.595840</scalar>
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                             units="nonsi:hartree">-1759.573454</scalar>
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                             units="nonsi:hartree">-1759.572510</scalar>
                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-1759.645764</scalar>
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               </property>
               <property>
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                     </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.870</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.358</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.861</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.816</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.767</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.718</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.684</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.700</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.693</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.673</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.627</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.604</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.569</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.955</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.777</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.442</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.402</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.801</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.358</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.832</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.305</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.723</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.850</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.671</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.457</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.167563</scalar>
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                  </module>
               </property>
               <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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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7470</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.2926 -2.6817 -2.4771</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-52.5407 31.1015 21.4393 -16.2926 -2.6817 -2.4771</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.5379 -1.0727 8.7815 3.8473 42.5451 90.3925 -6.4966 1.9811 6.4180 10.4875</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13490.9620 -1691.7453 -1314.6195 -456.5387 -407.4906 -4.0032 -5.9573 53.0680 -2.2042 -1830.5730 -1862.0043 -518.4256 -55.8324 11.0543 -2.6865</array>
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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.3314999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H26O3S2/c1-17-7-6-14-12(13(17)3-4-16(21)22-17)5-8-19-10-11(20)9-15(23-24-19)18(14,19)2/h12-15H,3-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,20,23,12,14,16,13,19,17,21,8,10,7,11,24,15,6,9,4,5,3,2,1/CRV:11.3,16.3,20.1,21.1/rA:50SSOO1O1CCCCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s7;s1s6;s8;s2s6;s8;s9s12;s7;s3s10;s14s15;s9;s6;s11;s10;s4s17s19;s15;s20;s3s5s23;s7;s8;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
