<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223227</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-2017</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)GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.99529"
                        y3="3.57727"
                        z3="2.73657"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.64389"
                        y3="2.68114"
                        z3="-0.37035"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-1.97909"
                        y3="2.44411"
                        z3="1.33295"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.36477"
                        y3="2.5572"
                        z3="-1.40345"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.30929"
                        y3="3.9296"
                        z3="-0.1183"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.18951"
                        y3="2.18563"
                        z3="2.73822"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.23421"
                        y3="3.75303"
                        z3="0.79316"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.60665"
                        y3="-3.27249"
                        z3="-1.81821"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.87564"
                        y3="-3.42527"
                        z3="-0.50618"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.23817"
                        y3="2.20603"
                        z3="1.07035"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.00692"
                        y3="0.15509"
                        z3="2.23373"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.8036"
                        y3="-1.51333"
                        z3="-0.92098"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-4.55381"
                        y3="-1.70877"
                        z3="-2.01819"/>
                  <atom elementType="N"
                        id="a14"
                        x3="2.05736"
                        y3="1.21107"
                        z3="3.85654"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.82196"
                        y3="1.44648"
                        z3="-0.52302"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.7090"
                        y3="1.2347"
                        z3="0.37835"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.42203"
                        y3="1.4462"
                        z3="2.0689"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.14806"
                        y3="1.69979"
                        z3="-0.14087"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.93716"
                        y3="1.4563"
                        z3="-0.98893"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.48059"
                        y3="0.1935"
                        z3="-1.05078"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.08241"
                        y3="0.01217"
                        z3="0.95634"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.76968"
                        y3="-0.54592"
                        z3="-0.80503"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.9310"
                        y3="-0.74626"
                        z3="-1.17504"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.12297"
                        y3="0.71913"
                        z3="-0.27305"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.54766"
                        y3="0.47954"
                        z3="-1.76878"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.4405"
                        y3="-0.80357"
                        z3="-1.19317"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.69283"
                        y3="-0.97808"
                        z3="0.19325"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.46435"
                        y3="1.96813"
                        z3="2.90556"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.59244"
                        y3="-0.59083"
                        z3="3.20268"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.62157"
                        y3="-0.0644"
                        z3="4.01213"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.66755"
                        y3="-2.83937"
                        z3="-1.42937"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.99948"
                        y3="-3.00575"
                        z3="-1.63505"/>
                  <atom elementType="C"
                        id="a33"
                        x3="5.95316"
                        y3="-3.61222"
                        z3="-1.42578"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.62403"
                        y3="-3.77761"
                        z3="-2.76143"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.41852"
                        y3="2.68401"
                        z3="0.26904"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.61855"
                        y3="2.40443"
                        z3="-1.4538"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.44671"
                        y3="-0.00902"
                        z3="-1.35745"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.89233"
                        y3="-0.16745"
                        z3="2.02312"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.14507"
                        y3="0.93206"
                        z3="0.03145"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.71635"
                        y3="0.66895"
                        z3="-2.82575"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.16155"
                        y3="-1.78097"
                        z3="-1.60517"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.98308"
                        y3="-1.92842"
                        z3="0.65496"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.73176"
                        y3="-1.21243"
                        z3="-0.60834"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.68723"
                        y3="-1.42369"
                        z3="-2.99285"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.22694"
                        y3="-1.61792"
                        z3="3.32038"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.1040"
                        y3="-0.65436"
                        z3="4.79924"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.37162"
                        y3="-3.73901"
                        z3="-0.41752"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.78002"
                        y3="-4.62798"
                        z3="-1.82521"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.72629"
                        y3="-3.15442"
                        z3="-2.05885"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.92578"
                        y3="-3.95899"
                        z3="-3.59001"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.94915"
                        y3="-4.76909"
                        z3="-2.39888"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.51654"
                        y3="-3.28416"
                        z3="-3.17025"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
               </bondArray>
               <formula concise="C20H18ClN5O6S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">505.82689999999974</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/C20H18ClN5O6S2/c1-13(27)24-15-3-7-17(8-4-15)33(29,30)26(20-19(21)22-11-12-23-20)34(31,32)18-9-5-16(6-10-18)25-14(2)28/h3-12,24-25H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,24,26,25,27,18,20,19,21,30,29,31,32,22,23,15,16,28,17,1,14,11,12,13,10,8,9,4,5,6,7,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(17,18)(24,25)(27,28)(29,30,31,32)(33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,27.1,28.1,29.1,30.1,31.1,32.1/rA:52ClSSO1O1O1O1O1O1NN2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;;;s2s3;;;;;s2;s3;s10s11;s15;s16;s15;s16;s12;s13;s18s22;s19s23;s20s22;s21s23;s1s14s17;s11;s14s29;s8s12;s9s13;s31;s32;s18;s19;s20;s21;s24;s25;s26;s27;s12;s13;s29;s30;s33;s33;s33;s34;s34;s34;/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-24167.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=000223227.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">000223227</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="52">34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="52">3 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 2 3 3 3 3 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 29 29 30 31 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">28 4 5 10 15 6 7 10 16 31 32 17 17 29 22 31 43 23 32 44 28 30 18 20 19 21 28 24 35 25 36 26 37 27 38 24 26 25 27 39 40 41 42 30 45 46 33 34 47 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.7029 1.4492 1.437 1.7548 1.7133 1.4443 1.4387 1.7766 1.7049 1.2101 1.2107 1.4179 1.3662 1.3558 1.4207 1.4267 1.0246 1.4231 1.4239 1.0242 1.3525 1.3568 1.4031 1.4018 1.4038 1.4029 1.4349 1.3891 1.0999 1.391 1.103 1.3913 1.0973 1.3912 1.0984 1.4171 1.4085 1.4149 1.4081 1.0875 1.087 1.0968 1.0957 1.4112 1.0965 1.0956 1.5 1.5015 1.099 1.1051 1.0991 1.0986 1.1046 1.0987</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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">4 4 4 5 5 10 6 6 6 7 7 10 2 2 3 17 22 22 31 23 23 32 28 2 2 18 3 3 19 10 10 11 15 15 24 16 16 25 15 15 26 16 16 27 12 12 24 13 13 25 18 18 22 19 19 23 20 20 22 21 21 23 1 1 14 11 11 30 14 14 29 8 8 12 9 9 13 31 31 31 47 47 48 32 32 32 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">5 10 15 10 15 15 7 10 16 10 16 16 3 17 17 29 31 43 43 32 44 44 30 18 20 20 19 21 21 11 28 28 24 35 35 25 36 36 26 37 37 27 38 38 24 26 26 25 27 27 22 39 39 23 40 40 22 41 41 23 42 42 14 17 17 30 45 45 29 46 46 12 33 33 13 34 34 47 48 49 48 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">121.4427 102.2554 110.6969 108.9035 108.8637 102.9247 120.1365 105.2245 110.8221 103.9 111.0637 103.9871 125.2829 119.2909 115.0868 118.3566 126.342 115.7467 117.9107 126.4135 115.6298 117.9568 117.7755 119.701 120.6785 119.6083 120.1953 120.0956 119.709 116.7397 123.6397 119.6127 120.6593 119.6986 119.6421 120.4331 119.9506 119.6107 120.7351 119.9772 119.2877 120.7356 119.7754 119.489 117.1993 122.6667 120.1341 117.1221 122.5749 120.3029 119.4042 119.6523 120.9435 119.4706 119.3999 121.1283 119.458 120.1069 120.4351 119.3425 120.1625 120.495 117.5176 120.8208 121.6611 121.3084 116.6223 122.0691 121.2743 116.5612 122.163 122.0594 124.5933 113.3473 122.3106 124.3258 113.3635 112.8283 109.7808 112.7604 106.5719 107.9772 106.5505 112.7229 109.7318 112.714 106.6434 108.0471 106.6273</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="120">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">4 4 5 5 15 15 4 4 5 5 10 10 6 6 7 7 16 16 6 6 7 7 10 10 2 2 3 3 29 29 17 17 31 31 43 43 22 22 43 43 32 32 44 44 23 23 44 44 30 30 28 28 2 2 20 20 2 2 18 18 3 3 21 21 3 3 19 19 10 10 11 11 15 15 35 35 16 16 36 36 15 15 37 37 16 16 38 38 12 12 26 26 12 12 24 24 13 13 27 27 13 13 25 25 11 11 45 45 8 8 8 12 12 12 9 9 9 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 29 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">10 10 10 10 10 10 15 15 15 15 15 15 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 29 29 22 22 22 22 31 31 31 31 23 23 23 23 32 32 32 32 28 28 30 30 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 28 28 28 28 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 30 30 30 30 33 33 33 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">3 17 3 17 3 17 18 20 18 20 18 20 2 17 2 17 2 17 19 21 19 21 19 21 11 28 11 28 10 28 30 45 24 26 24 26 8 33 8 33 25 27 25 27 9 34 9 34 1 17 29 46 24 35 24 35 26 37 26 37 25 36 25 36 27 38 27 38 1 14 1 14 22 39 22 39 23 40 23 40 22 41 22 41 23 42 23 42 18 39 18 39 20 41 20 41 19 40 19 40 21 42 21 42 14 46 14 46 47 48 49 47 48 49 50 51 52 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-30.4304 142.5366 99.2592 -87.7738 -145.3229 27.6441 148.4316 -30.295 12.5117 -166.2149 -102.9349 78.3385 -167.451 19.3205 -40.3393 146.4322 75.9693 -97.2593 163.2262 -16.8734 27.0 -153.0995 -84.1757 95.7248 -111.6631 69.3612 62.0008 -116.9749 -178.3444 0.6748 -1.0443 179.0862 -179.8616 0.1652 -0.1237 179.9031 -0.3023 179.7251 179.9648 -0.0078 179.0975 -0.8174 -0.9425 179.1426 -0.3856 179.6843 179.6553 -0.2749 178.8245 -0.9188 0.5549 -179.0004 -179.1246 0.9752 -0.3843 179.7155 179.068 -0.8886 0.3403 -179.6163 -179.1852 1.6813 0.9139 -178.2196 179.2591 -0.7073 -0.84 179.1936 -0.4701 179.2648 -179.418 0.3169 0.2642 -179.7933 -179.8355 0.1069 -0.394 179.9893 178.7424 -0.8743 -0.1776 179.8589 179.7793 -0.1842 0.2444 -179.8332 -179.7891 0.1333 179.9268 -0.0149 -0.0993 179.959 -179.9716 -0.0082 0.056 -179.9807 179.8771 -0.513 -0.206 179.4039 -179.807 0.2709 0.2808 -179.6413 0.4398 179.9699 -179.6979 -0.1679 -118.9344 -0.2326 118.3988 61.0373 179.7392 -61.6294 -118.4768 0.2146 118.8801 61.4517 -179.8569 -61.1914</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">273</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 31878 NPrTT= 161226 LenC2= 24563 LenP2D= 70994.</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= 400 RedAO= T EigKep= 4.67D-04 NBF= 400</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</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 47 out of a maximum of 273</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="150">0.00020 0.00104 0.00535 0.00705 0.00954 0.01045 0.01142 0.01234 0.01372 0.01376 0.01394 0.01429 0.01556 0.01722 0.01782 0.01818 0.01848 0.01892 0.01929 0.01961 0.01976 0.02016 0.02040 0.02049 0.02073 0.02083 0.02103 0.02121 0.02129 0.02142 0.02147 0.02154 0.02168 0.02216 0.02227 0.02274 0.02327 0.03034 0.03615 0.04407 0.04844 0.06478 0.06896 0.07211 0.07411 0.07649 0.09901 0.10298 0.10733 0.11615 0.12778 0.13935 0.14671 0.15525 0.15867 0.15906 0.15929 0.15982 0.16001 0.16001 0.16002 0.16006 0.16010 0.16015 0.16021 0.16026 0.16063 0.16138 0.16187 0.16300 0.16422 0.16789 0.17100 0.19062 0.20358 0.21447 0.21966 0.22013 0.22082 0.22933 0.22982 0.23269 0.23343 0.23696 0.23796 0.24019 0.24374 0.24546 0.24746 0.24950 0.25051 0.25328 0.25733 0.26569 0.27385 0.27918 0.31349 0.32161 0.32638 0.33083 0.33150 0.33380 0.33485 0.33741 0.33764 0.33818 0.33841 0.33942 0.33995 0.34036 0.34071 0.34173 0.34186 0.34519 0.35017 0.35126 0.35262 0.37080 0.37627 0.38970 0.40532 0.40753 0.41605 0.41722 0.41821 0.41951 0.42000 0.43098 0.43647 0.43942 0.44316 0.44333 0.44601 0.45329 0.45674 0.45902 0.47150 0.48286 0.49542 0.50351 0.52024 0.53210 0.54292 0.55627 0.56788 0.83722 0.93999 0.97655 0.97928 0.99915</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.95795485D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00194371 0.00000102 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000062 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="263">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 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</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">0.000106 0.000016 0.008442 0.001944</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.594036e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 2 2 2 3 3 3 3 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 29 29 30 31 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">28 4 5 10 15 6 7 10 16 31 32 17 17 29 22 31 43 23 32 44 28 30 18 20 19 21 28 24 35 25 36 26 37 27 38 24 26 25 27 39 40 41 42 30 45 46 33 34 47 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.8109 1.6295 1.6155 2.077 1.8778 1.625 1.6168 2.0345 1.8821 1.2637 1.2643 1.4094 1.3745 1.3587 1.4175 1.4044 1.0226 1.4193 1.4023 1.0225 1.3372 1.3662 1.4051 1.4053 1.4043 1.4032 1.4392 1.4051 1.0939 1.4057 1.0924 1.4087 1.0947 1.4083 1.0935 1.4247 1.425 1.4242 1.4242 1.0966 1.0968 1.091 1.0909 1.4154 1.0943 1.0934 1.5249 1.526 1.1035 1.1035 1.1035 1.1037 1.1029 1.1042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-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|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">4 4 4 5 5 10 6 6 6 7 7 10 2 2 3 17 22 22 31 23 23 32 28 2 2 18 3 3 19 10 10 11 15 15 24 16 16 25 15 15 26 16 16 27 12 12 24 13 13 25 18 18 22 19 19 23 20 20 22 21 21 23 1 1 14 11 11 30 14 14 29 8 8 12 9 9 13 31 31 31 47 47 48 32 32 32 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">5 10 15 10 15 15 7 10 16 10 16 16 3 17 17 29 31 43 43 32 44 44 30 18 20 20 19 21 21 11 28 28 24 35 35 25 36 36 26 37 37 27 38 38 24 26 26 25 27 27 22 39 39 23 40 40 22 41 41 23 42 42 14 17 17 30 45 45 29 46 46 12 33 33 13 34 34 47 48 49 48 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">121.5129 107.4443 107.955 106.846 108.6297 102.9078 122.4862 100.4888 107.6828 101.009 107.7883 117.9039 109.726 112.8357 112.3888 118.5329 128.5558 115.4363 116.0047 128.6791 115.3103 116.0103 117.8818 118.0541 118.5529 123.3665 118.1559 117.9783 123.7576 121.0998 120.2607 118.5776 117.7124 120.6979 121.5878 117.3309 121.0258 121.6429 118.6959 120.4816 120.8129 118.5846 120.2778 121.1293 117.1897 122.7547 120.0551 117.1233 122.7663 120.1092 120.6635 119.2322 120.1033 120.7847 119.0996 120.115 119.5012 121.0999 119.3989 119.431 121.1227 119.4461 117.2392 119.9522 122.8082 121.5349 117.0698 121.3913 120.6337 117.0633 122.3027 123.2471 122.1379 114.615 123.4279 122.0064 114.5642 114.1753 108.9023 108.8857 108.7743 108.786 107.0845 114.1291 108.8508 108.9356 108.8997 108.6654 107.1336</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="119">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">4 4 5 5 15 15 4 4 5 5 10 10 6 6 7 7 16 16 6 6 7 7 10 10 2 2 3 3 29 29 17 17 31 31 43 43 22 22 43 43 32 32 44 44 23 23 44 44 30 30 28 28 2 2 20 20 2 2 18 18 3 3 21 21 3 3 19 19 10 10 11 11 15 15 35 35 16 16 36 36 15 15 37 37 16 16 38 38 12 12 26 26 12 12 24 24 13 13 27 27 13 13 25 25 11 11 45 45 8 8 8 12 12 12 9 9 9 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 29 29 29 29 31 31 31 31 31 31 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">10 10 10 10 10 10 15 15 15 15 15 15 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 29 29 22 22 22 22 31 31 31 31 23 23 23 23 32 32 32 32 28 28 30 30 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 28 28 28 28 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 30 30 30 30 33 33 33 33 33 33 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">3 17 3 17 3 17 18 20 18 20 18 20 2 17 2 17 2 17 19 21 19 21 19 21 11 28 11 28 10 28 30 45 24 26 24 26 8 33 8 33 25 27 25 27 9 34 9 34 1 17 29 46 24 35 24 35 26 37 26 37 25 36 25 36 27 38 27 38 1 14 1 14 22 39 22 39 23 40 23 40 22 41 22 41 23 42 23 42 18 39 18 39 20 41 20 41 19 40 19 40 21 42 21 42 14 46 14 46 47 48 49 47 48 49 50 51 52 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">-27.9423 98.2172 103.94 -129.9005 -141.7408 -15.5813 149.5925 -28.6003 16.0357 -162.1572 -96.9818 84.8254 178.8124 52.3994 -54.8544 178.7326 62.2232 -64.1899 157.5825 -18.7785 23.6093 -152.7517 -89.7714 93.8676 -90.7648 92.1346 33.954 -143.1466 -175.8434 1.3049 -2.0608 178.6522 178.7116 -1.562 -0.6059 179.1205 0.257 -179.6935 179.5713 -0.3793 179.0753 -1.3255 -1.1114 178.4878 -0.6075 178.9545 179.5803 -0.8577 178.7931 -0.9848 0.2433 -179.5478 -178.3484 1.1502 -0.2491 179.2496 178.5628 -0.3183 0.4724 -178.4087 -175.883 3.9297 0.2512 -179.9361 175.8475 -3.1184 -0.2932 -179.259 -2.3759 177.3962 -179.5489 0.2232 -0.417 179.9406 -179.911 0.4466 -0.3124 179.9971 179.8762 0.1856 -0.0264 -179.9754 178.8509 -1.0981 0.3881 -179.4526 179.3447 -0.4959 -179.4161 0.2232 0.8497 -179.511 179.6645 -0.3856 -0.6166 179.3333 -179.9618 -0.2744 0.4278 -179.8848 179.951 -0.2057 -0.4614 179.382 1.3138 -178.9062 -179.43 0.35 179.688 -58.5358 57.909 -0.3609 121.4153 -122.1398 -174.4673 -52.5989 63.9037 5.9637 127.8322</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.995294"
                                 y3="3.577273"
                                 z3="2.736573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.64389"
                                 y3="2.681139"
                                 z3="-0.370348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-1.979087"
                                 y3="2.444106"
                                 z3="1.332945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.364774"
                                 y3="2.557196"
                                 z3="-1.403453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.309286"
                                 y3="3.929601"
                                 z3="-0.118302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.189512"
                                 y3="2.185632"
                                 z3="2.738223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.234205"
                                 y3="3.753032"
                                 z3="0.793162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.606649"
                                 y3="-3.272485"
                                 z3="-1.818213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.875641"
                                 y3="-3.42527"
                                 z3="-0.506177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.23817"
                                 y3="2.206033"
                                 z3="1.070349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.006918"
                                 y3="0.155094"
                                 z3="2.233733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.803603"
                                 y3="-1.513329"
                                 z3="-0.920983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-4.553808"
                                 y3="-1.708774"
                                 z3="-2.018189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="2.057357"
                                 y3="1.211074"
                                 z3="3.856538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.821961"
                                 y3="1.446477"
                                 z3="-0.52302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.708999"
                                 y3="1.234696"
                                 z3="0.378352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.422033"
                                 y3="1.446204"
                                 z3="2.068904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.148055"
                                 y3="1.699793"
                                 z3="-0.140868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.937158"
                                 y3="1.456303"
                                 z3="-0.988933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.480594"
                                 y3="0.193504"
                                 z3="-1.050776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.08241"
                                 y3="0.012172"
                                 z3="0.956344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.769679"
                                 y3="-0.545924"
                                 z3="-0.805029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.930997"
                                 y3="-0.746259"
                                 z3="-1.175039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.122973"
                                 y3="0.719131"
                                 z3="-0.273053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.547661"
                                 y3="0.47954"
                                 z3="-1.76878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.4405"
                                 y3="-0.803566"
                                 z3="-1.193173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.69283"
                                 y3="-0.978083"
                                 z3="0.193252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.464353"
                                 y3="1.968134"
                                 z3="2.905561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.592438"
                                 y3="-0.590834"
                                 z3="3.202681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.621567"
                                 y3="-0.064399"
                                 z3="4.012125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.66755"
                                 y3="-2.839365"
                                 z3="-1.429365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.999482"
                                 y3="-3.005747"
                                 z3="-1.635051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.953163"
                                 y3="-3.612223"
                                 z3="-1.42578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.624028"
                                 y3="-3.77761"
                                 z3="-2.761428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.418518"
                                 y3="2.684006"
                                 z3="0.269043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.618546"
                                 y3="2.404425"
                                 z3="-1.453795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.446708"
                                 y3="-0.009015"
                                 z3="-1.357445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.892325"
                                 y3="-0.16745"
                                 z3="2.023121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.145069"
                                 y3="0.932056"
                                 z3="0.031447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.716353"
                                 y3="0.668954"
                                 z3="-2.825751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.161554"
                                 y3="-1.780974"
                                 z3="-1.605174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.983076"
                                 y3="-1.928419"
                                 z3="0.654955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.731764"
                                 y3="-1.212428"
                                 z3="-0.608343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.687226"
                                 y3="-1.423692"
                                 z3="-2.992845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.226939"
                                 y3="-1.617921"
                                 z3="3.320376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.1040"
                                 y3="-0.654363"
                                 z3="4.79924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.371625"
                                 y3="-3.739008"
                                 z3="-0.417519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.780021"
                                 y3="-4.627975"
                                 z3="-1.825208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.726292"
                                 y3="-3.154423"
                                 z3="-2.058846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.925776"
                                 y3="-3.958989"
                                 z3="-3.590013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.949149"
                                 y3="-4.769089"
                                 z3="-2.39888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.516539"
                                 y3="-3.284161"
                                 z3="-3.170246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a48" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a34 a50" order="S"/>
                        </bondArray>
                        <formula concise="C20H18ClN5O6S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">505.82689999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18ClN5O6S2/c1-13(27)24-15-3-7-17(8-4-15)33(29,30)26(20-19(21)22-11-12-23-20)34(31,32)18-9-5-16(6-10-18)25-14(2)28/h3-12,24-25H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,24,26,25,27,18,20,19,21,30,29,31,32,22,23,15,16,28,17,1,14,11,12,13,10,8,9,4,5,6,7,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(17,18)(24,25)(27,28)(29,30,31,32)(33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,27.1,28.1,29.1,30.1,31.1,32.1/rA:52ClSSO1O1O1O1O1O1NN2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;;;s2s3;;;;;s2;s3;s10s11;s15;s16;s15;s16;s12;s13;s18s22;s19s23;s20s22;s21s23;s1s14s17;s11;s14s29;s8s12;s9s13;s31;s32;s18;s19;s20;s21;s24;s25;s26;s27;s12;s13;s29;s30;s33;s33;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1155924 0.0830584 0.0598395</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="130">-18.76163 -18.76160 -18.75975 -18.75436 -14.06796 -14.05572 -14.03922 -14.03744 -14.03653 -10.03913 -10.02761 -10.01378 -10.01288 -9.99065 -9.97539 -9.96932 -9.96591 -9.95305 -9.94580 -9.94370 -9.94094 -9.93906 -9.92875 -9.92830 -9.92814 -9.92614 -9.92449 -9.91685 -9.91311 -9.20216 -7.94525 -7.93855 -7.02765 -7.01466 -7.01249 -5.96508 -5.96220 -5.96081 -5.95850 -5.95549 -5.95385 -1.10897 -1.09889 -1.01390 -1.00200 -0.98310 -0.97878 -0.94420 -0.89339 -0.88601 -0.88061 -0.85696 -0.82347 -0.81413 -0.80775 -0.75420 -0.74190 -0.71881 -0.71292 -0.70733 -0.70253 -0.69651 -0.65883 -0.64332 -0.62298 -0.61011 -0.60380 -0.59635 -0.58794 -0.55899 -0.54902 -0.53943 -0.53693 -0.52378 -0.51984 -0.50653 -0.50495 -0.47387 -0.46828 -0.46311 -0.45943 -0.45230 -0.44496 -0.44138 -0.43229 -0.43081 -0.43058 -0.42708 -0.41746 -0.41266 -0.41024 -0.40924 -0.40357 -0.39867 -0.39562 -0.39281 -0.38718 -0.38558 -0.37989 -0.37400 -0.37309 -0.36758 -0.36231 -0.35791 -0.34660 -0.34434 -0.33827 -0.32892 -0.32335 -0.32180 -0.30782 -0.30578 -0.29838 -0.29199 -0.28487 -0.27731 -0.27679 -0.27215 -0.27065 -0.26447 -0.26090 -0.25808 -0.25332 -0.24463 -0.23968 -0.23397 -0.23186 -0.22834 -0.22599 -0.21414</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="265">-0.11045 -0.09802 -0.08852 -0.07824 -0.06716 -0.05350 -0.04916 -0.03287 -0.02169 0.01276 0.02099 0.02290 0.03272 0.03394 0.04326 0.05674 0.06342 0.07015 0.07795 0.07954 0.08277 0.09055 0.09328 0.10243 0.10744 0.11095 0.11301 0.11390 0.11710 0.11990 0.12477 0.12700 0.12806 0.13159 0.14646 0.14963 0.15133 0.15990 0.16191 0.16310 0.16805 0.17191 0.17475 0.18329 0.18804 0.18867 0.20189 0.20326 0.21448 0.21802 0.22600 0.22846 0.23280 0.23453 0.24354 0.24600 0.25554 0.25674 0.26053 0.26165 0.26557 0.26639 0.27317 0.28344 0.28558 0.28997 0.29487 0.30212 0.30501 0.30864 0.31121 0.31579 0.31797 0.32064 0.33173 0.33269 0.33612 0.33824 0.34363 0.34525 0.35146 0.35438 0.35854 0.36200 0.36907 0.37186 0.37739 0.38310 0.38510 0.38604 0.39414 0.39638 0.39891 0.40448 0.40586 0.41160 0.41472 0.41658 0.41845 0.42387 0.43145 0.43776 0.44311 0.45507 0.46394 0.46779 0.47787 0.49016 0.49052 0.49485 0.50123 0.50187 0.51006 0.52001 0.52702 0.52800 0.53818 0.54376 0.54687 0.55817 0.56390 0.57974 0.58165 0.59085 0.59457 0.59857 0.60451 0.61487 0.61871 0.62464 0.63295 0.63385 0.63904 0.64729 0.65067 0.65283 0.66202 0.66517 0.67231 0.67511 0.69089 0.69299 0.70318 0.71691 0.72773 0.73142 0.74098 0.74881 0.75205 0.75507 0.75952 0.76637 0.78334 0.78926 0.79801 0.80580 0.81097 0.81993 0.82600 0.83158 0.84284 0.84684 0.85022 0.85435 0.87537 0.89132 0.89787 0.90935 0.91745 0.92077 0.92493 0.93459 0.94193 0.94372 0.95198 0.96130 0.96346 0.97723 1.00449 1.01220 1.01439 1.02937 1.03220 1.03589 1.04140 1.04749 1.05445 1.05705 1.07120 1.08380 1.10585 1.11637 1.13011 1.13464 1.14997 1.16427 1.17836 1.21470 1.22013 1.23229 1.24689 1.29534 1.29855 1.31757 1.35243 1.37182 1.39070 1.39808 1.40611 1.44401 1.47419 1.49606 1.54017 1.56130 1.59022 1.64231 1.65122 1.66492 1.72248 5.06201 5.07580 5.09523 5.10678 5.21181 5.26879 5.88334 5.89903 5.95021 7.41544 7.49540 8.88817 22.26753 22.28344 22.33411 22.37822 22.39093 22.39835 22.53759 22.54846 22.55778 22.56223 22.59031 22.59569 22.59691 22.60531 22.63099 22.64046 22.70385 22.72335 22.77221 22.78582 31.45862 31.47116 31.48192 31.53060 31.58629 41.51146 41.52020 41.52334 41.53865 41.54653 41.55673 191.68459 191.77361 217.80973</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="400">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.4781 -9.1971 -4.7715</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.7202</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-158.7091 -253.1866 -211.2086</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7448 24.5626 -4.4835</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">48.9923 -45.4852 -3.5071 -1.7448 24.5626 -4.4835</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">247.6520 -439.3429 -222.1802 54.6794 -239.1547 -232.0623 -79.9387 -191.3213 -90.1400 -45.3786</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10440.6593 -7776.4405 -4583.1759 -639.3454 -159.5877 -269.4347 -1390.8609 -272.3605 -1597.1869 -3117.7761 -2624.1137 -1959.3442 -171.7425 34.6876 32.3210</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.568388"
                                 y3="2.843059"
                                 z3="2.934668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.757622"
                                 y3="2.615741"
                                 z3="-0.612203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.035238"
                                 y3="2.503133"
                                 z3="1.256726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.37198"
                                 y3="2.063318"
                                 z3="-1.648646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.342137"
                                 y3="4.117765"
                                 z3="-0.722223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.382265"
                                 y3="2.285101"
                                 z3="2.829168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.25712"
                                 y3="3.918058"
                                 z3="0.506574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.508989"
                                 y3="-3.305959"
                                 z3="-1.184771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.685319"
                                 y3="-3.302596"
                                 z3="-0.318158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.003801"
                                 y3="2.405351"
                                 z3="1.30876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.226735"
                                 y3="0.057046"
                                 z3="1.868215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="5.475818"
                                 y3="-1.215021"
                                 z3="-0.728252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-5.2254"
                                 y3="-1.609281"
                                 z3="-1.880063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="2.09741"
                                 y3="0.23784"
                                 z3="3.459341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.196605"
                                 y3="1.409468"
                                 z3="-0.627482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.95583"
                                 y3="1.18385"
                                 z3="0.279847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.461303"
                                 y3="1.243649"
                                 z3="1.957313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.484477"
                                 y3="1.913978"
                                 z3="-0.380212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.215589"
                                 y3="1.425828"
                                 z3="-1.078877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.938663"
                                 y3="0.059902"
                                 z3="-0.922434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.410602"
                                 y3="0.050392"
                                 z3="0.970847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.339586"
                                 y3="-0.367688"
                                 z3="-0.710292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.461342"
                                 y3="-0.69568"
                                 z3="-1.108055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.560256"
                                 y3="1.011307"
                                 z3="-0.428399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.980705"
                                 y3="0.470289"
                                 z3="-1.769817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.020097"
                                 y3="-0.841853"
                                 z3="-0.964888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.17726"
                                 y3="-0.902116"
                                 z3="0.272145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.640404"
                                 y3="1.295577"
                                 z3="2.780835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.221179"
                                 y3="-1.008149"
                                 z3="2.582973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.393167"
                                 y3="-0.929679"
                                 z3="3.372755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.531216"
                                 y3="-2.600305"
                                 z3="-0.952316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.795612"
                                 y3="-2.827935"
                                 z3="-1.484778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.932909"
                                 y3="-3.197825"
                                 z3="-0.892551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.579967"
                                 y3="-3.545918"
                                 z3="-2.579264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.63672"
                                 y3="2.975964"
                                 z3="-0.16658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.838212"
                                 y3="2.32404"
                                 z3="-1.573019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.918716"
                                 y3="-0.277385"
                                 z3="-1.132892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.184899"
                                 y3="-0.074924"
                                 z3="2.033451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.576248"
                                 y3="1.378495"
                                 z3="-0.240275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.201038"
                                 y3="0.6303"
                                 z3="-2.832322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.864721"
                                 y3="-1.897902"
                                 z3="-1.190372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.55933"
                                 y3="-1.79398"
                                 z3="0.770756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.370056"
                                 y3="-0.754545"
                                 z3="-0.54396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.380147"
                                 y3="-1.336574"
                                 z3="-2.853312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.357455"
                                 y3="-1.934226"
                                 z3="2.512109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.774516"
                                 y3="-1.783805"
                                 z3="3.938868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.729304"
                                 y3="-2.462312"
                                 z3="-0.686305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.9568"
                                 y3="-3.975894"
                                 z3="-0.110361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.149798"
                                 y3="-3.696593"
                                 z3="-1.852675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.512365"
                                 y3="-3.066627"
                                 z3="-3.571217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.213782"
                                 y3="-4.583263"
                                 z3="-2.658028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.64251"
                                 y3="-3.597615"
                                 z3="-2.283452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a48" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a34 a50" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H18ClN5O6S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">505.82689999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18ClN5O6S2/c1-13(27)24-15-3-7-17(8-4-15)33(29,30)26(20-19(21)22-11-12-23-20)34(31,32)18-9-5-16(6-10-18)25-14(2)28/h3-12,24-25H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,24,26,25,27,18,20,19,21,30,29,31,32,22,23,15,16,28,17,1,14,11,12,13,10,8,9,4,5,6,7,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(17,18)(24,25)(27,28)(29,30,31,32)(33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,27.1,28.1,29.1,30.1,31.1,32.1/rA:52ClSSO1O1O1O1O1O1NN2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;;;s2s3;;;;;s2;s3;s10s11;s15;s16;s15;s16;s12;s13;s18s22;s19s23;s20s22;s21s23;s1s14s17;s11;s14s29;s8s12;s9s13;s31;s32;s18;s19;s20;s21;s24;s25;s26;s27;s12;s13;s29;s30;s33;s33;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1278030 0.0654567 0.0534489</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= 365 365 365 367 368 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 31878 NPrTT= 161226 LenC2= 23661 LenP2D= 67994.</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= 400 RedAO= T EigKep= 5.76D-04 NBF= 400</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 359 360 360 362 362 MxSgAt= 52 MxSgA2= 52.</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">-2750.41799392741</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2748.82591394436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.592079983046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2747.16408803874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.661825905619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2750.96718948054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.803101441795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.32297517385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.355785693310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.55226680906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229291635216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.61468352656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062416717496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.62303122347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008347696911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.62397520307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000943979602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.62437047233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000395269260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.62438417879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013706456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.62439565267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011473881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.62432913889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000066513786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.62434126597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012127080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.62433454308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006722883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.62434233430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007791222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.62434257912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000244820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.62434258551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.62434258603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.62434258605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.62434258612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</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">-2751.62434259</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">2.745147175409e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.518524496155e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.334301201857e+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=      503454 IEndB=      503454 NGot=   939524096 MDV=   939197683</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939197683 LenY=   939037242</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.15526688e+00 -3.61841318e+00 -1.87727029e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">17 16 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.015380194 0.044357184 0.001100698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003353615 -0.085098750 0.064041746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048314699 -0.077234202 -0.070622598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.120035344 -0.012547558 -0.132766757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.088902614 0.168738969 0.024720488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024406977 -0.035420735 0.178235246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036942278 0.173142274 -0.072549290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062057862 -0.031166102 -0.024861617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005237029 -0.030064785 0.067311734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029023247 -0.026718154 0.042847536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000210454 0.000678175 -0.002138773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003934348 -0.001484490 -0.001371258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000393509 -0.001742208 0.004556795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001017802 0.003197570 -0.000663328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043635767 -0.047886742 -0.003615652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031594360 -0.049783378 -0.036372577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001442060 -0.001668317 0.002288305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003515832 0.018076589 0.008384477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005524547 0.020791395 -0.009281643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015192857 0.001511149 -0.002904593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004358351 0.001657891 0.015988165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018147789 -0.008316456 0.001397658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007726365 -0.010028172 -0.015718944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001646866 -0.004163183 -0.002609890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000233755 -0.002049896 0.004320672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007461315 -0.011823071 -0.006417582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002647599 -0.010535309 0.008496138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014657170 -0.041155833 0.004386001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002528962 -0.004513611 0.000955201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001605619 -0.004342280 0.003114034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053279019 0.038979455 0.025781662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014491 0.037880720 -0.060357362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011413178 -0.016746239 -0.003611081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008940599 -0.015957212 -0.007792492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001506578 -0.002000362 -0.001884498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003398210 -0.004920471 0.004117470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000725847 0.000943914 0.000461859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000336984 0.001492603 -0.002473700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005314726 0.000522108 0.001285671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001317556 0.000262813 -0.005756930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002475436 0.004900482 0.002243554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000875983 0.004299936 -0.003056360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000881194 -0.002226235 -0.000987410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000668347 -0.002119792 0.001100632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001110144 0.001184175 0.000736719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000718496 -0.000065956 -0.000783490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000931865 0.002392409 0.004643772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002407414 0.003016990 0.000559338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002239399 0.004490725 -0.001438193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003872185 0.001987593 -0.003278001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001646030 0.002680697 0.001855240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002299087 0.004593685 -0.001616796</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.178235246</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.036308539</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78433751650</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78437919679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041680283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78435991076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019286030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78437923075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019319995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78438009266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000861904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78438013619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78438016607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78438016774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78438016789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78438016776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78438016797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000210</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">-2751.78438017</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.741565753266e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.480391425847e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.146575595978e+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=      503454 IEndB=      503454 NGot=   939524096 MDV=   939197683</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939197683 LenY=   939037242</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="400">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.741565753266D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 21:21:19 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.10385235e+00 -3.35694862e+00 -1.92265875e+00</array>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H18Cl1N5O6S2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.1038523 -3.3569486 -1.9226587</array>
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                        z3="1.25672558"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.37198045"
                        y3="2.06331751"
                        z3="-1.64864641"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.34213705"
                        y3="4.11776532"
                        z3="-0.72222331"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.38226528"
                        y3="2.28510127"
                        z3="2.82916786"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.25711995"
                        y3="3.91805759"
                        z3="0.5065737"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.50898884"
                        y3="-3.30595916"
                        z3="-1.18477104"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.68531856"
                        y3="-3.3025956"
                        z3="-0.31815813"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.0038008"
                        y3="2.40535088"
                        z3="1.30875978"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.226735"
                        y3="0.05704606"
                        z3="1.86821495"/>
                  <atom elementType="N"
                        id="a12"
                        x3="5.47581772"
                        y3="-1.21502103"
                        z3="-0.72825211"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-5.22540006"
                        y3="-1.60928109"
                        z3="-1.88006305"/>
                  <atom elementType="N"
                        id="a14"
                        x3="2.09741001"
                        y3="0.23783971"
                        z3="3.459341"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.19660522"
                        y3="1.4094679"
                        z3="-0.62748226"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.95582962"
                        y3="1.18384965"
                        z3="0.27984741"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.46130302"
                        y3="1.24364933"
                        z3="1.95731271"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.4844767"
                        y3="1.9139782"
                        z3="-0.3802116"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.21558948"
                        y3="1.42582801"
                        z3="-1.07887664"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.9386629"
                        y3="0.05990176"
                        z3="-0.92243389"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.41060236"
                        y3="0.05039163"
                        z3="0.97084694"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.33958601"
                        y3="-0.36768818"
                        z3="-0.71029195"/>
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                        id="a23"
                        x3="-4.46134213"
                        y3="-0.69567988"
                        z3="-1.10805524"/>
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                        id="a24"
                        x3="4.56025611"
                        y3="1.01130713"
                        z3="-0.42839867"/>
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                        id="a25"
                        x3="-3.98070458"
                        y3="0.47028928"
                        z3="-1.76981726"/>
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                        id="a26"
                        x3="3.02009715"
                        y3="-0.84185275"
                        z3="-0.96488822"/>
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                        id="a27"
                        x3="-4.17725975"
                        y3="-0.90211585"
                        z3="0.27214527"/>
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                        id="a28"
                        x3="1.64040359"
                        y3="1.29557731"
                        z3="2.78083471"/>
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                        id="a29"
                        x3="0.22117896"
                        y3="-1.00814851"
                        z3="2.58297333"/>
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                        id="a30"
                        x3="1.39316683"
                        y3="-0.92967917"
                        z3="3.37275541"/>
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                        x3="5.53121602"
                        y3="-2.60030495"
                        z3="-0.95231577"/>
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                        id="a32"
                        x3="-5.79561193"
                        y3="-2.82793472"
                        z3="-1.4847783"/>
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                        id="a33"
                        x3="6.93290861"
                        y3="-3.19782545"
                        z3="-0.89255126"/>
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                        x3="-6.57996686"
                        y3="-3.54591803"
                        z3="-2.57926386"/>
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                        id="a35"
                        x3="3.63671955"
                        y3="2.97596446"
                        z3="-0.1665804"/>
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                        id="a36"
                        x3="-2.83821217"
                        y3="2.32403956"
                        z3="-1.57301902"/>
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                        id="a37"
                        x3="0.91871623"
                        y3="-0.27738532"
                        z3="-1.1328916"/>
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                        id="a38"
                        x3="-3.18489878"
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                        id="a39"
                        x3="5.57624809"
                        y3="1.37849491"
                        z3="-0.24027473"/>
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                        x3="-4.20103763"
                        y3="0.63029965"
                        z3="-2.83232187"/>
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                        x3="2.86472096"
                        y3="-1.89790218"
                        z3="-1.1903716"/>
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                        x3="-4.55932973"
                        y3="-1.79398021"
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                        x3="6.3700557"
                        y3="-0.75454456"
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                        id="a44"
                        x3="-5.38014681"
                        y3="-1.33657359"
                        z3="-2.85331219"/>
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                        id="a45"
                        x3="-0.35745533"
                        y3="-1.93422568"
                        z3="2.51210892"/>
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                        id="a46"
                        x3="1.77451568"
                        y3="-1.78380465"
                        z3="3.93886848"/>
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                        id="a47"
                        x3="7.72930391"
                        y3="-2.46231232"
                        z3="-0.68630538"/>
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                        id="a48"
                        x3="6.95679995"
                        y3="-3.97589405"
                        z3="-0.11036073"/>
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                        id="a49"
                        x3="7.14979826"
                        y3="-3.69659339"
                        z3="-1.8526746"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.51236479"
                        y3="-3.06662724"
                        z3="-3.57121737"/>
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                        id="a51"
                        x3="-6.21378242"
                        y3="-4.58326312"
                        z3="-2.65802785"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.64251006"
                        y3="-3.59761494"
                        z3="-2.28345243"/>
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               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">505.82689999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H18ClN5O6S2/c1-13(27)24-15-3-7-17(8-4-15)33(29,30)26(20-19(21)22-11-12-23-20)34(31,32)18-9-5-16(6-10-18)25-14(2)28/h3-12,24-25H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,24,26,25,27,18,20,19,21,30,29,31,32,22,23,15,16,28,17,1,14,11,12,13,10,8,9,4,5,6,7,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(17,18)(24,25)(27,28)(29,30,31,32)(33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,27.1,28.1,29.1,30.1,31.1,32.1/rA:52ClSSO1O1O1O1O1O1NN2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;;;s2s3;;;;;s2;s3;s10s11;s15;s16;s15;s16;s12;s13;s18s22;s19s23;s20s22;s21s23;s1s14s17;s11;s14s29;s8s12;s9s13;s31;s32;s18;s19;s20;s21;s24;s25;s26;s27;s12;s13;s29;s30;s33;s33;s33;s34;s34;s34;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223227</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-2017</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">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H18ClN5O6S2)]</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="Cl"
                        id="a1"
                        x3="2.56839"
                        y3="2.84306"
                        z3="2.93467"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.75762"
                        y3="2.61574"
                        z3="-0.6122"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.03524"
                        y3="2.50313"
                        z3="1.25673"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.37198"
                        y3="2.06332"
                        z3="-1.64865"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.34214"
                        y3="4.11777"
                        z3="-0.72222"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.38227"
                        y3="2.2851"
                        z3="2.82917"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.25712"
                        y3="3.91806"
                        z3="0.50657"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.50899"
                        y3="-3.30596"
                        z3="-1.18477"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.68532"
                        y3="-3.3026"
                        z3="-0.31816"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.0038"
                        y3="2.40535"
                        z3="1.30876"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.22674"
                        y3="0.05705"
                        z3="1.86822"/>
                  <atom elementType="N"
                        id="a12"
                        x3="5.47582"
                        y3="-1.21502"
                        z3="-0.72825"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-5.2254"
                        y3="-1.60928"
                        z3="-1.88006"/>
                  <atom elementType="N"
                        id="a14"
                        x3="2.09741"
                        y3="0.23784"
                        z3="3.45934"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.1966"
                        y3="1.40947"
                        z3="-0.62748"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.95583"
                        y3="1.18385"
                        z3="0.27985"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.4613"
                        y3="1.24365"
                        z3="1.95731"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.48448"
                        y3="1.91398"
                        z3="-0.38021"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.21559"
                        y3="1.42583"
                        z3="-1.07888"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.93866"
                        y3="0.0599"
                        z3="-0.92243"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.4106"
                        y3="0.05039"
                        z3="0.97085"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.33959"
                        y3="-0.36769"
                        z3="-0.71029"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.46134"
                        y3="-0.69568"
                        z3="-1.10806"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.56026"
                        y3="1.01131"
                        z3="-0.4284"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.98071"
                        y3="0.47029"
                        z3="-1.76982"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.0201"
                        y3="-0.84185"
                        z3="-0.96489"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.17726"
                        y3="-0.90212"
                        z3="0.27215"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.6404"
                        y3="1.29558"
                        z3="2.78084"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.22118"
                        y3="-1.00815"
                        z3="2.58297"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.39317"
                        y3="-0.92968"
                        z3="3.37276"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.53122"
                        y3="-2.60031"
                        z3="-0.95232"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.79561"
                        y3="-2.82794"
                        z3="-1.48478"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.93291"
                        y3="-3.19782"
                        z3="-0.89255"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-6.57997"
                        y3="-3.54592"
                        z3="-2.57926"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.63672"
                        y3="2.97596"
                        z3="-0.16658"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.83821"
                        y3="2.32404"
                        z3="-1.57302"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.91872"
                        y3="-0.27739"
                        z3="-1.13289"/>
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                        id="a38"
                        x3="-3.1849"
                        y3="-0.07492"
                        z3="2.03345"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.57625"
                        y3="1.3785"
                        z3="-0.24028"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.20104"
                        y3="0.6303"
                        z3="-2.83232"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.86472"
                        y3="-1.8979"
                        z3="-1.19037"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.55933"
                        y3="-1.79398"
                        z3="0.77076"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.37006"
                        y3="-0.75455"
                        z3="-0.54396"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.38015"
                        y3="-1.33657"
                        z3="-2.85331"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.35746"
                        y3="-1.93423"
                        z3="2.51211"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.77452"
                        y3="-1.78381"
                        z3="3.93887"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.7293"
                        y3="-2.46231"
                        z3="-0.68631"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.9568"
                        y3="-3.97589"
                        z3="-0.11036"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.1498"
                        y3="-3.69659"
                        z3="-1.85268"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.51236"
                        y3="-3.06663"
                        z3="-3.57122"/>
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                        id="a51"
                        x3="-6.21378"
                        y3="-4.58326"
                        z3="-2.65803"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.64251"
                        y3="-3.59762"
                        z3="-2.28345"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
               </bondArray>
               <formula concise="C20H18ClN5O6S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">505.82689999999974</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/C20H18ClN5O6S2/c1-13(27)24-15-3-7-17(8-4-15)33(29,30)26(20-19(21)22-11-12-23-20)34(31,32)18-9-5-16(6-10-18)25-14(2)28/h3-12,24-25H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,24,26,25,27,18,20,19,21,30,29,31,32,22,23,15,16,28,17,1,14,11,12,13,10,8,9,4,5,6,7,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(17,18)(24,25)(27,28)(29,30,31,32)(33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,27.1,28.1,29.1,30.1,31.1,32.1/rA:52ClSSO1O1O1O1O1O1NN2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;;;s2s3;;;;;s2;s3;s10s11;s15;s16;s15;s16;s12;s13;s18s22;s19s23;s20s22;s21s23;s1s14s17;s11;s14s29;s8s12;s9s13;s31;s32;s18;s19;s20;s21;s24;s25;s26;s27;s12;s13;s29;s30;s33;s33;s33;s34;s34;s34;/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-16245.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=000223227-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">000223227</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="52">34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="52">3 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000476 0.000080 0.108946 0.023851</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">-5.205686e-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">4163.9885554993</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">924</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">135</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">135</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H18ClN5O6S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.981125"
                                 y3="-3.072189"
                                 z3="1.168186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.7953"
                                 y3="-1.514351"
                                 z3="-1.782433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="1.7860"
                                 y3="-2.551107"
                                 z3="0.106394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.474736"
                                 y3="-0.693883"
                                 z3="-2.390074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.474076"
                                 y3="-2.738303"
                                 z3="-2.589306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.980715"
                                 y3="-3.087473"
                                 z3="1.627886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.980731"
                                 y3="-3.506987"
                                 z3="-1.182925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.018934"
                                 y3="4.437138"
                                 z3="0.129394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.999417"
                                 y3="2.902347"
                                 z3="1.526535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.22687"
                                 y3="-2.25756"
                                 z3="0.071928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.108381"
                                 y3="-0.436387"
                                 z3="1.636588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-5.179883"
                                 y3="2.482487"
                                 z3="-0.459444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="5.582922"
                                 y3="2.132339"
                                 z3="-0.653375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-2.377293"
                                 y3="-1.034808"
                                 z3="2.832137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.131857"
                                 y3="-0.270408"
                                 z3="-1.344001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.8990"
                                 y3="-1.049964"
                                 z3="-0.117415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.670774"
                                 y3="-1.455171"
                                 z3="1.142263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.472257"
                                 y3="-0.68329"
                                 z3="-1.428503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.281783"
                                 y3="-0.697406"
                                 z3="-1.421769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.745557"
                                 y3="1.032647"
                                 z3="-0.986679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.360799"
                                 y3="-0.39524"
                                 z3="1.034585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.117399"
                                 y3="1.591356"
                                 z3="-0.75327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.676617"
                                 y3="1.06508"
                                 z3="-0.420956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.467529"
                                 y3="0.263615"
                                 z3="-1.133136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.183695"
                                 y3="0.371451"
                                 z3="-1.563029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.747108"
                                 y3="1.976854"
                                 z3="-0.686956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.264833"
                                 y3="0.674156"
                                 z3="0.885139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.930606"
                                 y3="-1.730478"
                                 z3="1.781163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.332555"
                                 y3="0.248961"
                                 z3="2.723796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.583738"
                                 y3="-0.035962"
                                 z3="3.321148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.109155"
                                 y3="3.821564"
                                 z3="-0.042125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.196607"
                                 y3="2.979979"
                                 z3="0.280116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.461489"
                                 y3="4.485897"
                                 z3="0.192825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="7.142567"
                                 y3="4.012456"
                                 z3="-0.32632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.723983"
                                 y3="-1.706282"
                                 z3="-1.723042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.893353"
                                 y3="-1.237827"
                                 z3="-2.28805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.687058"
                                 y3="1.310589"
                                 z3="-0.960699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.034359"
                                 y3="-0.725373"
                                 z3="2.024647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.521959"
                                 y3="-0.031593"
                                 z3="-1.192189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.502241"
                                 y3="0.671233"
                                 z3="-2.568875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.491466"
                                 y3="2.999414"
                                 z3="-0.405456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.656979"
                                 y3="1.206426"
                                 z3="1.75285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.120039"
                                 y3="2.092101"
                                 z3="-0.556232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.818727"
                                 y3="2.299862"
                                 z3="-1.634121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.316985"
                                 y3="1.039946"
                                 z3="3.110962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.95857"
                                 y3="0.519173"
                                 z3="4.185306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.327191"
                                 y3="3.829753"
                                 z3="-0.001586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.510173"
                                 y3="4.837898"
                                 z3="1.237578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.53877"
                                 y3="5.376986"
                                 z3="-0.453422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.144611"
                                 y3="4.029235"
                                 z3="-1.429939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.86415"
                                 y3="5.012705"
                                 z3="0.045656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.168977"
                                 y3="3.808501"
                                 z3="0.025899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a48" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a34 a50" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H18ClN5O6S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">505.82689999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18ClN5O6S2/c1-13(27)24-15-3-7-17(8-4-15)33(29,30)26(20-19(21)22-11-12-23-20)34(31,32)18-9-5-16(6-10-18)25-14(2)28/h3-12,24-25H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,24,26,25,27,18,20,19,21,30,29,31,32,22,23,15,16,28,17,1,14,11,12,13,10,8,9,4,5,6,7,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(17,18)(24,25)(27,28)(29,30,31,32)(33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,27.1,28.1,29.1,30.1,31.1,32.1/rA:52ClSSO1O1O1O1O1O1NN2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;;;s2s3;;;;;s2;s3;s10s11;s15;s16;s15;s16;s12;s13;s18s22;s19s23;s20s22;s21s23;s1s14s17;s11;s14s29;s8s12;s9s13;s31;s32;s18;s19;s20;s21;s24;s25;s26;s27;s12;s13;s29;s30;s33;s33;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1278030 0.0654567 0.0534489</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= 31878 NPrTT= 161226 LenC2= 23661 LenP2D= 67994.</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= 400 RedAO= T EigKep= 5.76D-04 NBF= 400</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</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= 362 362 362 365 366 MxSgAt= 52 MxSgA2= 52.</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">-2750.45655543224</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2746.86641758738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.590137844861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2748.52682573167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.660408144292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2739.71179508181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.815030649862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.36228489985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-11.650489818041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.12810587589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.234179023960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.34461509776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216509221865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.76964457540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.425029477644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.77193013188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002285556477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.77902432871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007094196835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78318113080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004156802090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78398359962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000802468814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78403647859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052878978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78404787577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011397175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78405250060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004624834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78444828942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000395788820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78445695592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008666494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78444060988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016346036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78445755946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016949576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78445919857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001639116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78445921513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78445922126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78445922198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78445922190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78445922211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2751.78445922210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-2751.78445922</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.741565537126e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.480391450492e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.146575953069e+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=      504106 IEndB=      504106 NGot=   939524096 MDV=   939197031</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939197031 LenY=   939036590</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</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= 939523172 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= 610000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 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 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 3.58D-14 1.00D-09 XBig12= 1.44D+03 1.96D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 3.58D-14 1.00D-09 XBig12= 9.16D+02 5.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 3.58D-14 1.00D-09 XBig12= 5.38D+00 3.27D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 3.58D-14 1.00D-09 XBig12= 5.29D-03 7.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 4 Test12= 3.58D-14 1.00D-09 XBig12= 2.15D-06 8.94D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 5 Test12= 3.58D-14 1.00D-09 XBig12= 2.01D-10 1.18D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.58D-14 1.00D-09 XBig12= 3.76D-14 1.72D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 803 with 159 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 383.40 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">468.409 30.874 373.762 -15.492 38.180 308.015</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">856.351 131.900 829.432 -40.493 173.448 901.722</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">PT14148.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 22:20:37 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="135">-100.72252 -88.30542 -88.29786 -18.78768 -18.78612 -18.77429 -18.77307 -18.76823 -18.75790 -14.07785 -14.06714 -14.06000 -14.05466 -14.05112 -10.04006 -10.02986 -10.02884 -10.01653 -9.99714 -9.98318 -9.98282 -9.97931 -9.97571 -9.96194 -9.95384 -9.95217 -9.95022 -9.93904 -9.93712 -9.93673 -9.93523 -9.93022 -9.92466 -9.92224 -9.20128 -7.89682 -7.88892 -7.02725 -7.01392 -7.01221 -5.91701 -5.91481 -5.91370 -5.90906 -5.90653 -5.90637 -0.98867 -0.98357 -0.97748 -0.97289 -0.95155 -0.89979 -0.89841 -0.88972 -0.88714 -0.88420 -0.83560 -0.82016 -0.80597 -0.78754 -0.74143 -0.72834 -0.72211 -0.71209 -0.70715 -0.69805 -0.68759 -0.65137 -0.64234 -0.61825 -0.61372 -0.60830 -0.59597 -0.58400 -0.57017 -0.55111 -0.53867 -0.52553 -0.51721 -0.51229 -0.49989 -0.48591 -0.47727 -0.46375 -0.45919 -0.45215 -0.44330 -0.44161 -0.43428 -0.43410 -0.43071 -0.42916 -0.42472 -0.41896 -0.41623 -0.41515 -0.40922 -0.40064 -0.40022 -0.39903 -0.39419 -0.38951 -0.38747 -0.37906 -0.37584 -0.37406 -0.36838 -0.36363 -0.35235 -0.34835 -0.34359 -0.34040 -0.33337 -0.32111 -0.31622 -0.30387 -0.29538 -0.28964 -0.28203 -0.27697 -0.26889 -0.26679 -0.26516 -0.25867 -0.25400 -0.25224 -0.24760 -0.24663 -0.24267 -0.23633 -0.23580 -0.23405 -0.23080 -0.22399 -0.22167</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="265">-0.15345 -0.13656 -0.10790 -0.09685 -0.08546 -0.07727 -0.06985 -0.06112 -0.05380 -0.04738 -0.03006 -0.02560 -0.01542 -0.01241 0.00471 0.00876 0.01945 0.02240 0.02961 0.04936 0.06790 0.07012 0.07836 0.08513 0.08685 0.09381 0.10063 0.10423 0.10807 0.11470 0.11793 0.11926 0.12768 0.12940 0.13924 0.14116 0.14397 0.14458 0.14927 0.15601 0.16056 0.16306 0.16694 0.16829 0.17950 0.18124 0.18965 0.19650 0.20579 0.21240 0.22180 0.22472 0.22644 0.23122 0.23326 0.24070 0.24399 0.24853 0.25106 0.25878 0.26033 0.26609 0.26972 0.27511 0.28093 0.28929 0.29015 0.29601 0.29909 0.30321 0.30561 0.30763 0.31420 0.31435 0.31725 0.31853 0.32400 0.32558 0.33199 0.33452 0.33614 0.34843 0.35091 0.35311 0.36030 0.36421 0.36562 0.36958 0.37092 0.37454 0.38360 0.38424 0.38708 0.39256 0.39893 0.40402 0.40678 0.41039 0.41336 0.41650 0.42186 0.42447 0.43775 0.43811 0.45160 0.45495 0.46076 0.46788 0.47295 0.47599 0.47779 0.48252 0.48640 0.49144 0.49379 0.50030 0.51797 0.52788 0.54278 0.55128 0.55777 0.56684 0.57600 0.58135 0.59079 0.59344 0.59780 0.59910 0.60214 0.60783 0.61476 0.62576 0.63026 0.63595 0.63927 0.64791 0.65088 0.66005 0.66417 0.67223 0.67941 0.68523 0.69886 0.70540 0.70702 0.71750 0.73293 0.74109 0.74697 0.75109 0.75894 0.75985 0.77065 0.78322 0.79211 0.79309 0.79495 0.79948 0.80735 0.81941 0.82311 0.82767 0.83327 0.83821 0.84830 0.86246 0.87562 0.88803 0.89690 0.90427 0.91218 0.92100 0.92320 0.92748 0.93226 0.93886 0.95316 0.96167 0.96890 0.98083 0.98623 0.99836 1.01876 1.02492 1.03160 1.03455 1.03946 1.05659 1.06348 1.07435 1.07539 1.09411 1.10569 1.11047 1.12117 1.13657 1.17193 1.18324 1.19569 1.19936 1.21106 1.26840 1.29151 1.29818 1.32245 1.34560 1.36561 1.38039 1.38752 1.39532 1.42823 1.45803 1.47429 1.47538 1.50275 1.55798 1.64387 1.65821 1.66813 5.04207 5.07986 5.08776 5.10694 5.14906 5.23158 5.88551 5.89557 5.92344 7.36740 7.40755 8.83286 22.25378 22.26802 22.30973 22.36470 22.38059 22.38872 22.50975 22.52762 22.54023 22.55352 22.57949 22.58254 22.58644 22.59238 22.60216 22.61146 22.68446 22.70334 22.74314 22.76084 31.44683 31.45974 31.46922 31.48940 31.55876 41.40867 41.41731 41.43464 41.45636 41.51296 41.52311 191.60520 191.64755 217.73736</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl S S O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C 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="52">0.038928 0.967653 0.960683 -0.513928 -0.468256 -0.502189 -0.489767 -0.245241 -0.247485 -0.428349 0.015810 -0.456000 -0.454376 0.101978 -0.165757 -0.105198 0.287812 -0.213846 -0.157875 -0.199859 -0.187751 0.502615 0.504283 -0.423872 -0.457350 -0.330812 -0.348181 -0.302920 -0.243796 -0.257654 0.233469 0.229502 -0.776296 -0.778182 0.301192 0.307401 0.288863 0.278907 0.237893 0.235129 0.322194 0.318928 0.312751 0.310275 0.252817 0.256402 0.217522 0.264518 0.265246 0.216103 0.263368 0.262697</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl S S O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.038928 0.967653 0.960683 -0.513928 -0.468256 -0.502189 -0.489767 -0.245241 -0.247485 -0.428349 0.015810 -0.143249 -0.144101 0.101978 -0.165757 -0.105198 0.287812 0.087347 0.149527 0.089004 0.091156 0.502615 0.504283 -0.185979 -0.222222 -0.008618 -0.029253 -0.302920 0.009021 -0.001252 0.233469 0.229502 -0.029010 -0.036014</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">-1.63712610e+00 4.07412057e+00 -3.40255124e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.68409128e+02 3.08738068e+01 3.73762359e+02 -1.54924704e+01 3.81796660e+01 3.08015078e+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">-4.7230 -0.0007 0.0017 0.0019 2.1933 2.7182 8.6777 17.9765 20.4722</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">7.9382 17.9403 20.3717 28.1498 34.3100 46.8909 47.5597 49.9525 55.0221 67.6838 74.8011 75.4871 81.9432 82.7403 85.7614 88.5190 102.7756 106.8643 114.3837 143.3090 156.8555 165.3493 168.0043 178.9391 179.6927 201.5586 215.6654 216.4397 238.9946 279.0801 297.6683 308.6251 312.7690 321.9960 341.8056 350.1464 368.3799 377.1905 382.6219 388.7681 402.5568 413.3373 415.4457 418.4378 434.1768 449.3398 479.0036 515.4549 524.8334 527.9561 544.8803 547.2453 575.3936 595.4666 597.4443 597.9092 616.4014 617.4684 655.6574 658.8460 671.8740 673.4806 689.3741 723.1808 726.5247 775.2756 808.6534 813.0354 823.0838 823.7362 825.4651 836.1652 850.1404 851.2478 863.8892 869.8222 930.0768 930.7345 945.1595 950.1081 957.0737 960.9511 963.9632 979.4865 983.1779 995.2423 996.7156 998.1752 1001.2868 1003.4599 1040.8784 1041.4249 1047.3069 1050.8260 1055.6392 1124.4161 1125.0650 1164.3322 1185.6513 1187.7205 1215.3297 1215.6771 1217.0483 1253.5246 1265.7551 1266.5824 1297.0183 1298.4833 1318.5894 1369.0790 1373.7189 1388.6918 1391.0652 1393.4023 1406.3511 1409.2523 1448.9277 1449.0134 1463.9289 1468.8621 1469.5119 1473.5204 1476.3289 1489.2456 1499.6061 1502.1396 1591.1324 1592.1280 1596.3227 1597.7460 1630.9032 1632.6317 2997.2542 2999.5641 3095.3855 3100.8460 3102.6170 3105.1023 3127.8169 3130.6404 3149.8251 3159.5113 3170.6613 3171.6398 3177.1201 3186.0282 3196.4059 3197.4992 3532.9257 3533.2177</array>
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                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">505.82689999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H18ClN5O6S2/c1-13(27)24-15-3-7-17(8-4-15)33(29,30)26(20-19(21)22-11-12-23-20)34(31,32)18-9-5-16(6-10-18)25-14(2)28/h3-12,24-25H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,24,26,25,27,18,20,19,21,30,29,31,32,22,23,15,16,28,17,1,14,11,12,13,10,8,9,4,5,6,7,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(17,18)(24,25)(27,28)(29,30,31,32)(33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,27.1,28.1,29.1,30.1,31.1,32.1/rA:52ClSSO1O1O1O1O1O1NN2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;;;s2s3;;;;;s2;s3;s10s11;s15;s16;s15;s16;s12;s13;s18s22;s19s23;s20s22;s21s23;s1s14s17;s11;s14s29;s8s12;s9s13;s31;s32;s18;s19;s20;s21;s24;s25;s26;s27;s12;s13;s29;s30;s33;s33;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
