<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272026</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-9.7098"
                        y3="-2.09556"
                        z3="0.20913"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.60381"
                        y3="-0.77615"
                        z3="0.13532"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.3373"
                        y3="-0.29477"
                        z3="0.03895"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.64607"
                        y3="0.92016"
                        z3="0.00651"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.77495"
                        y3="-0.30237"
                        z3="0.02153"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.34831"
                        y3="2.15611"
                        z3="-0.04386"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.77225"
                        y3="2.14142"
                        z3="-0.06099"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.48292"
                        y3="-1.58684"
                        z3="0.05625"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.45934"
                        y3="0.90648"
                        z3="-0.02775"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.83727"
                        y3="0.93626"
                        z3="0.02428"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.74447"
                        y3="-2.79188"
                        z3="0.10593"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.63003"
                        y3="-1.56709"
                        z3="0.09041"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.29175"
                        y3="-2.74439"
                        z3="0.1220"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.67194"
                        y3="3.42651"
                        z3="-0.07826"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.48679"
                        y3="3.39017"
                        z3="-0.1120"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.89666"
                        y3="-1.65712"
                        z3="0.04141"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.55559"
                        y3="0.90557"
                        z3="-1.18063"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.52568"
                        y3="0.98188"
                        z3="1.24607"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.42228"
                        y3="-4.0335"
                        z3="0.1396"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.37912"
                        y3="4.59506"
                        z3="-0.12645"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.64274"
                        y3="0.96933"
                        z3="0.05783"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.81115"
                        y3="4.57751"
                        z3="-0.14367"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.95091"
                        y3="0.92111"
                        z3="-1.16353"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.9210"
                        y3="0.99741"
                        z3="1.26239"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.54833"
                        y3="-2.87997"
                        z3="0.07476"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.80715"
                        y3="-4.07707"
                        z3="0.12421"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.13566"
                        y3="0.98645"
                        z3="0.07566"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.42634"
                        y3="-0.68465"
                        z3="0.15891"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.90936"
                        y3="-2.11636"
                        z3="0.18373"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.55112"
                        y3="0.91577"
                        z3="-0.04154"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.46202"
                        y3="-1.53574"
                        z3="0.1026"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.75729"
                        y3="-3.69359"
                        z3="0.16045"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.41891"
                        y3="3.43285"
                        z3="-0.06486"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.57518"
                        y3="3.36129"
                        z3="-0.12455"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.47743"
                        y3="-0.73418"
                        z3="0.00318"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.02002"
                        y3="0.8670"
                        z3="-2.12923"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.96688"
                        y3="1.0026"
                        z3="2.18174"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.84437"
                        y3="-4.95576"
                        z3="0.17777"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.87211"
                        y3="5.55818"
                        z3="-0.15259"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.34166"
                        y3="5.52756"
                        z3="-0.18233"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.50221"
                        y3="0.88826"
                        z3="-2.10269"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.44899"
                        y3="1.02406"
                        z3="2.21505"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.63611"
                        y3="-2.92284"
                        z3="0.06297"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.32944"
                        y3="-5.03196"
                        z3="0.15009"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.54048"
                        y3="1.52592"
                        z3="0.95291"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.56225"
                        y3="1.47165"
                        z3="-0.82272"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.80066"
                        y3="-0.14387"
                        z3="-0.73201"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.77573"
                        y3="-0.12119"
                        z3="1.04594"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.60409"
                        y3="-2.69057"
                        z3="-0.71397"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.57853"
                        y3="-2.66807"
                        z3="1.08647"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <formula concise="C27H21ClS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">391.8068999999997</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/C27H21ClS/c28-15-16-29-18-19-9-11-21(12-10-19)27-24-8-4-2-6-22(24)17-26-23-7-3-1-5-20(23)13-14-25(26)27/h1-14,17H,15-16,18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,22,25,20,19,15,16,14,23,24,17,18,13,12,29,28,9,27,21,11,10,7,8,6,3,5,4,1,2/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:50ClSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s5s7;s4;s8;s3;s11s12;s6;s7;s8;s10;s10;s11;s14;;s15s20;s17s21;s18s21;s16;s19s25;s2s21;s2;s1s28;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;/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-14652.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=000272026.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000272026</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">35 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 24 25 25 26 27 27 28 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">29 27 28 4 5 12 6 10 8 9 7 14 9 15 11 16 30 17 18 13 19 13 31 32 20 33 22 34 25 35 23 36 24 37 26 38 22 39 23 24 27 40 41 42 26 43 44 45 46 29 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.8007 1.8247 1.825 1.3982 1.4378 1.4566 1.4224 1.4835 1.4671 1.39 1.4241 1.4396 1.4136 1.4396 1.4142 1.4156 1.0919 1.4031 1.4031 1.4536 1.415 1.3509 1.0926 1.09 1.3667 1.0909 1.3665 1.0889 1.3861 1.0911 1.3955 1.09 1.3955 1.09 1.3856 1.089 1.4322 1.0887 1.4045 1.4045 1.4931 1.0888 1.0895 1.0895 1.4088 1.0887 1.0887 1.1066 1.1066 1.5112 1.1074 1.1074 1.1085 1.1085</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="91">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">27 4 4 5 3 3 6 3 3 8 4 4 7 6 6 9 5 5 11 5 5 7 4 4 17 8 8 13 3 3 13 11 11 12 6 6 20 7 7 22 8 8 25 10 10 23 10 10 24 11 11 26 14 14 22 23 23 24 15 15 20 17 17 21 18 18 21 16 16 26 19 19 25 2 2 2 21 21 45 2 2 2 29 29 47 1 1 1 28 28 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">28 5 12 12 6 10 10 8 9 9 7 14 14 9 15 15 11 16 16 7 30 30 17 18 18 13 19 19 13 31 31 12 32 32 20 33 33 22 34 34 25 35 35 23 36 36 24 37 37 26 38 38 22 39 39 24 27 27 20 40 40 21 41 41 21 42 42 26 43 43 25 44 44 21 45 46 45 46 46 29 47 48 47 48 48 28 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">102.0176 119.9106 121.3171 118.7723 120.7825 120.2295 118.988 119.1354 119.2188 121.6458 119.0187 122.389 118.5923 119.6515 119.1925 121.156 119.663 121.6799 118.6571 121.4178 120.0094 118.5728 120.0895 120.0895 119.821 119.6314 119.8952 120.4734 121.6159 117.4296 120.9545 121.182 117.5149 121.3031 120.8126 118.3337 120.8537 120.6048 118.263 121.1322 120.8707 119.3373 119.792 120.0737 119.7724 120.1537 120.0738 119.7725 120.1535 120.4031 119.3232 120.2736 120.4841 121.0803 118.4356 119.5618 120.2178 120.2201 120.3138 121.2032 118.4831 120.2347 119.6731 120.0907 120.2347 119.6729 120.0909 120.2092 120.281 119.5098 119.9647 120.4496 119.5857 104.2322 110.5577 110.56 112.3862 112.3823 106.7874 105.7779 110.5887 110.5448 111.5817 111.5948 106.8161 107.9908 107.0227 107.0177 112.9193 112.9243 108.6326</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="133">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">28 28 28 27 27 27 5 5 12 12 4 4 12 12 4 4 5 5 3 3 10 10 3 3 6 6 3 3 9 9 3 3 8 8 4 4 14 14 4 4 7 7 6 6 15 15 6 6 9 9 5 5 16 16 5 5 11 11 4 4 18 18 4 4 17 17 8 8 19 19 8 8 13 13 3 3 31 31 6 6 33 33 7 7 34 34 8 8 35 35 10 10 36 36 10 10 37 37 11 11 38 38 14 14 39 39 24 24 27 27 23 23 27 27 23 23 23 24 24 24 16 16 43 43 2 2 2 47 47 47 48 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">27 27 27 28 28 28 4 4 4 4 5 5 5 5 12 12 12 12 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 7 7 7 7 14 14 14 14 9 9 9 9 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 13 19 19 19 19 13 13 13 13 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 26 26 26 26 29 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">21 45 46 29 47 48 6 10 6 10 8 9 8 9 13 31 13 31 7 14 7 14 17 18 17 18 11 16 11 16 7 30 7 30 9 15 9 15 20 33 20 33 5 30 5 30 22 34 22 34 13 19 13 19 25 35 25 35 23 36 23 36 24 37 24 37 12 32 12 32 26 38 26 38 11 32 11 32 22 39 22 39 20 40 20 40 26 43 26 43 21 41 21 41 21 42 21 42 25 44 25 44 15 40 15 40 17 41 17 41 18 42 18 42 2 45 46 2 45 46 19 44 19 44 1 49 50 1 49 50 1 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">179.8725 58.8917 -59.1501 179.0108 58.0501 -60.0371 0.0036 -179.9963 -179.991 0.009 179.9939 -0.0061 -0.0113 179.9886 -179.9974 0.0056 0.0079 -179.9891 0.0016 -179.9951 -179.9984 0.0049 -90.1229 89.8612 89.8771 -90.1387 0.0068 -179.9921 -179.9932 0.0079 0.0034 -179.997 -179.9966 0.0029 -0.0044 179.9969 179.9924 -0.0062 -179.9983 0.0034 0.005 -179.9933 0.0019 -179.9977 -179.9995 0.0009 0.0033 -179.9968 -179.9954 0.0045 0.0015 -179.9988 -179.9995 0.0001 179.9988 -0.001 -0.0001 -179.9999 -179.9817 0.1737 0.0341 -179.8105 179.9809 -0.1719 -0.0349 179.8123 -0.0053 179.9937 179.995 -0.006 0.0 179.9999 179.9996 -0.0005 0.0006 -179.9984 179.9974 -0.0015 -0.0007 -179.9999 179.9976 -0.0016 0.0011 -179.9997 -179.9988 0.0004 -0.0001 -179.9998 179.9998 0.0 0.0877 -179.4658 179.9317 0.3781 -0.0861 179.4661 -179.9327 -0.3804 -0.0001 179.9999 180.0 0.0 -0.0024 179.9983 179.9968 -0.0025 -0.2075 179.3442 179.9777 -0.4706 0.2066 -179.3437 -179.9785 0.4711 89.8568 -150.3899 -29.8971 -89.9568 29.7965 150.2893 0.0002 -179.9999 180.0 -0.0001 179.9597 -61.9094 61.8319 -59.7261 58.4048 -177.8539 59.6913 177.8223 -58.4364</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">288</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 25200 NPrTT= 126923 LenC2= 19182 LenP2D= 57986.</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= 348 RedAO= T EigKep= 1.15D-04 NBF= 348</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</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 38 out of a maximum of 288</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="144">0.00046 0.00156 0.00347 0.00371 0.00539 0.01315 0.01526 0.01535 0.01613 0.01644 0.01670 0.01707 0.01716 0.01737 0.01759 0.01794 0.01828 0.01890 0.01911 0.01970 0.01973 0.01998 0.02014 0.02026 0.02029 0.02058 0.02067 0.02070 0.02083 0.02092 0.02105 0.02112 0.02116 0.02135 0.02144 0.02174 0.02188 0.02222 0.02293 0.02351 0.02448 0.03855 0.05088 0.05477 0.05897 0.06235 0.06410 0.09005 0.11201 0.12307 0.13467 0.13688 0.14800 0.15681 0.15872 0.15914 0.15971 0.15987 0.15996 0.15999 0.16000 0.16000 0.16002 0.16003 0.16028 0.16038 0.16068 0.16123 0.17702 0.18427 0.20982 0.21907 0.21946 0.21996 0.22274 0.22453 0.22521 0.22653 0.22830 0.23214 0.23496 0.23760 0.24258 0.24389 0.24662 0.24874 0.24897 0.24957 0.25089 0.25299 0.25575 0.27265 0.28433 0.29612 0.32563 0.32711 0.32754 0.32803 0.32925 0.33112 0.33578 0.33751 0.34477 0.34560 0.34632 0.34713 0.34808 0.34814 0.34824 0.34869 0.34899 0.34930 0.34938 0.34949 0.34957 0.34962 0.34991 0.35541 0.36592 0.37308 0.37959 0.38584 0.38608 0.39109 0.39896 0.40516 0.41277 0.41466 0.41608 0.43124 0.43378 0.44158 0.44397 0.44896 0.45387 0.45683 0.46122 0.46660 0.47504 0.48732 0.49498 0.50262 0.52155 0.53122</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.34959986D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00048242 0.00000011</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000005 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="278">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</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">0.000015 0.000003 0.002470 0.000482</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">-1.105625e-08</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 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 24 25 25 26 27 27 28 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">29 27 28 4 5 12 6 10 8 9 7 14 9 15 11 16 30 17 18 13 19 13 31 32 20 33 22 34 25 35 23 36 24 37 26 38 22 39 23 24 27 40 41 42 26 43 44 45 46 29 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.8977 1.9205 1.9067 1.4264 1.4592 1.453 1.4345 1.5017 1.4742 1.4077 1.4543 1.441 1.4195 1.4386 1.4396 1.4271 1.0949 1.4201 1.42 1.4489 1.427 1.3778 1.0936 1.0966 1.3936 1.0942 1.3923 1.0966 1.404 1.0942 1.4106 1.0957 1.4107 1.0957 1.4015 1.0966 1.435 1.0957 1.4186 1.4185 1.5084 1.0954 1.0966 1.0965 1.4222 1.0955 1.0953 1.103 1.1029 1.5224 1.1023 1.1031 1.1 1.0995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">27 4 4 5 3 3 6 3 3 8 4 4 7 6 6 9 5 5 11 5 5 7 4 4 17 8 8 13 3 3 13 11 11 12 6 6 20 7 7 22 8 8 25 10 10 23 10 10 24 11 11 26 14 14 22 23 23 24 15 15 20 17 17 21 18 18 21 16 16 26 19 19 25 2 2 2 21 21 45 2 2 2 29 29 47 1 1 1 28 28 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">28 5 12 12 6 10 10 8 9 9 7 14 14 9 15 15 11 16 16 7 30 30 17 18 18 13 19 19 13 31 31 12 32 32 20 33 33 22 34 34 25 35 35 23 36 36 24 37 37 26 38 38 22 39 39 24 27 27 20 40 40 21 41 41 21 42 42 26 43 43 25 44 44 21 45 46 45 46 46 29 47 48 47 48 48 28 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">97.5411 120.4393 120.9931 118.5541 120.2809 120.244 119.4747 119.4727 118.4397 122.0863 119.0217 122.8378 118.1315 119.6436 119.2988 121.0551 119.3179 122.8455 117.8365 122.167 120.3986 117.4343 120.9307 120.8559 118.2112 119.4848 119.9877 120.5267 121.6042 118.4544 119.9371 121.5409 118.2179 120.241 121.1074 118.9603 119.9306 120.9842 118.5798 120.4355 121.4892 120.1187 118.3919 120.8768 119.2021 119.9186 120.8988 119.1548 119.9435 120.9502 118.7345 120.3154 120.5705 119.9664 119.4627 118.3873 120.7893 120.821 119.8969 120.4186 119.6831 120.8218 119.7177 119.46 120.8021 119.7164 119.4815 120.3313 119.7814 119.8872 119.4049 120.4664 120.1287 109.6704 106.8122 106.7472 111.9376 111.8224 109.5965 108.0145 108.8657 108.134 111.2432 110.8066 109.6892 109.1257 105.2728 105.6053 112.8439 112.6226 110.8295</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">27 27 27 28 28 28 4 4 4 4 5 5 5 5 12 12 12 12 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 7 7 7 7 14 14 14 14 9 9 9 9 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 13 19 19 19 19 13 13 13 13 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 26 26 26 26 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">21 45 46 29 47 48 6 10 6 10 8 9 8 9 13 31 13 31 7 14 7 14 17 18 17 18 11 16 11 16 7 30 7 30 9 15 9 15 20 33 20 33 5 30 5 30 22 34 22 34 13 19 13 19 25 35 25 35 23 36 23 36 24 37 24 37 12 32 12 32 26 38 26 38 11 32 11 32 22 39 22 39 20 40 20 40 26 43 26 43 21 41 21 41 21 42 21 42 25 44 25 44 15 40 15 40 17 41 17 41 18 42 18 42 2 45 46 2 45 46 19 44 19 44 1 49 50 1 49 50 1 49</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-9.709798"
                                 y3="-2.095556"
                                 z3="0.209126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.603812"
                                 y3="-0.776149"
                                 z3="0.135322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.337299"
                                 y3="-0.294767"
                                 z3="0.038951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.646072"
                                 y3="0.920158"
                                 z3="0.006505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.774951"
                                 y3="-0.302369"
                                 z3="0.021531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.348308"
                                 y3="2.156107"
                                 z3="-0.04386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.772251"
                                 y3="2.141416"
                                 z3="-0.060986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.482921"
                                 y3="-1.58684"
                                 z3="0.056252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.459335"
                                 y3="0.906484"
                                 z3="-0.027754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.837265"
                                 y3="0.936256"
                                 z3="0.024283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.744472"
                                 y3="-2.791878"
                                 z3="0.105927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.630028"
                                 y3="-1.567091"
                                 z3="0.09041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.291748"
                                 y3="-2.744393"
                                 z3="0.122002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.671937"
                                 y3="3.426511"
                                 z3="-0.078256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.486785"
                                 y3="3.390171"
                                 z3="-0.112002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.896662"
                                 y3="-1.65712"
                                 z3="0.041411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.555588"
                                 y3="0.905565"
                                 z3="-1.18063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.525675"
                                 y3="0.981878"
                                 z3="1.246066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.422281"
                                 y3="-4.033501"
                                 z3="0.139595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.379121"
                                 y3="4.59506"
                                 z3="-0.126447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.642739"
                                 y3="0.969334"
                                 z3="0.057827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.811146"
                                 y3="4.577508"
                                 z3="-0.143672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.950905"
                                 y3="0.921105"
                                 z3="-1.163535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.921003"
                                 y3="0.997411"
                                 z3="1.262394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.548325"
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.807155"
                                 y3="-4.077069"
                                 z3="0.124206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.135656"
                                 y3="0.986448"
                                 z3="0.075662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.426339"
                                 y3="-0.684645"
                                 z3="0.158908">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.909362"
                                 y3="-2.116356"
                                 z3="0.183732">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.551117"
                                 y3="0.915766"
                                 z3="-0.041541">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.462023"
                                 y3="-1.535735"
                                 z3="0.102598">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.757294"
                                 y3="-3.693585"
                                 z3="0.160449">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.418906"
                                 y3="3.432848"
                                 z3="-0.064858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.575182"
                                 y3="3.361286"
                                 z3="-0.124549">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a35"
                                 x3="5.477432"
                                 y3="-0.734181"
                                 z3="0.003181">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.020021"
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                                 z3="-2.129227">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.966883"
                                 y3="1.002599"
                                 z3="2.181737">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.844367"
                                 y3="-4.955763"
                                 z3="0.17777">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
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                                 y3="5.558183"
                                 z3="-0.152593">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
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                                 x3="-3.502213"
                                 y3="0.888261"
                                 z3="-2.102689">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.448987"
                                 y3="1.024064"
                                 z3="2.215046">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
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                                 y3="-2.922835"
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.329439"
                                 y3="-5.031958"
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                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.540481"
                                 y3="1.525922"
                                 z3="0.952909">
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                                 id="a46"
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                                 y3="1.471648"
                                 z3="-0.822722">
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                                 id="a47"
                                 x3="-7.800657"
                                 y3="-0.143869"
                                 z3="-0.732007">
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                           </atom>
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                                 id="a48"
                                 x3="-7.775729"
                                 y3="-0.121185"
                                 z3="1.045937">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.604087"
                                 y3="-2.690571"
                                 z3="-0.713971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.578527"
                                 y3="-2.668069"
                                 z3="1.08647">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C27H21ClS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">391.8068999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H21ClS/c28-15-16-29-18-19-9-11-21(12-10-19)27-24-8-4-2-6-22(24)17-26-23-7-3-1-5-20(23)13-14-25(26)27/h1-14,17H,15-16,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,22,25,20,19,15,16,14,23,24,17,18,13,12,29,28,9,27,21,11,10,7,8,6,3,5,4,1,2/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:50ClSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s5s7;s4;s8;s3;s11s12;s6;s7;s8;s10;s10;s11;s14;;s15s20;s17s21;s18s21;s16;s19s25;s2s21;s2;s1s28;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.352400 9.929207 1.088738 6.440937 2.172940 6.094254 6.098404 9.649928 10.411498 7.552887 10.389137 11.667300 5.924480 7.222791 9.257775 2.488266 4.305798 7.799174 5.430876 5.439148 10.702430 0.000000 15.119714 10.948021 6.161651 5.341351 5.860956 3.919099 3.435830 7.119802 4.625159 6.211779 8.345825 7.600094 8.527601 3.398922 2.143465 7.354436 6.807534 6.811352 9.566820 2.173533 8.343678 1.088826 7.859937 7.863234 8.696093 9.720625 9.620457 12.436149 13.606947 4.769828 8.027413 9.582588 4.306216 2.493523 6.618560 6.673493 6.680392 10.501288 2.469922 0.000000 7.265106 3.492230 5.422827 4.653814 6.732956 5.419757 6.716238 7.718759 7.264216 3.410024 7.579082 5.283356 6.413072 5.288154 7.685602 9.034226 2.154029 3.889682 8.786364 6.439978 2.166599 7.570125 1.089509 3.416651 10.042564 9.932732 2.724516 4.794541 5.803310 8.312954 4.470101 6.652707 4.487144 8.676013 9.364883 2.482425 4.979686 8.923687 6.689226 8.488199 0.000000 7.276915 3.494179 5.420631 4.653811 6.731147 5.422012 6.718080 7.715475 7.264220 3.410021 7.574215 5.278875 6.407548 5.292731 7.688859 9.031240 3.889681 2.154027 8.780705 6.445559 2.166594 7.574944 3.416650 1.089506 10.038621 9.927590 2.724561 4.792360 5.820947 8.312976 4.465082 6.646080 4.492393 8.678917 9.362944 4.979684 2.482420 8.917126 6.695956 8.493633 4.320198 0.000000 16.367478 12.426950 5.914784 7.117042 4.666592 7.332658 6.371136 3.424544 4.976323 8.411026 3.894074 6.157253 5.347662 8.712373 7.057116 2.151317 9.127269 9.124756 3.401194 9.175539 10.991072 8.421886 10.401489 10.399292 1.088689 2.163578 12.403912 14.239770 14.568309 4.369549 7.232500 5.929923 9.496538 6.616098 2.477157 8.819573 8.814968 4.303866 10.256598 9.073187 11.045363 11.041673 0.000000 15.323335 11.732353 6.196008 7.575106 5.376890 8.219203 7.618468 3.909894 6.228484 8.582753 3.420813 5.838949 4.640764 9.658683 8.625330 3.404209 9.188503 9.184769 2.152737 10.409657 10.794628 9.938306 10.282444 10.279120 2.164402 1.088698 12.072488 13.476241 13.556095 6.001494 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2260220 0.0578901 0.0468930</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="348">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="348">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                     <matrix cols="348"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 x3="-7.989848"
                                 y3="0.045478"
                                 z3="-0.829467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.844677"
                                 y3="-0.041979"
                                 z3="0.965689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.291703"
                                 y3="-2.477099"
                                 z3="-0.914061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.171819"
                                 y3="-2.537054"
                                 z3="0.891789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C27H21ClS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">391.8068999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H21ClS/c28-15-16-29-18-19-9-11-21(12-10-19)27-24-8-4-2-6-22(24)17-26-23-7-3-1-5-20(23)13-14-25(26)27/h1-14,17H,15-16,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,22,25,20,19,15,16,14,23,24,17,18,13,12,29,28,9,27,21,11,10,7,8,6,3,5,4,1,2/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:50ClSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s5s7;s4;s8;s3;s11s12;s6;s7;s8;s10;s10;s11;s14;;s15s20;s17s21;s18s21;s16;s19s25;s2s21;s2;s1s28;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 4.525236 0.000000 11.795925 7.285944 0.000000 11.257667 6.766910 1.426447 0.000000 13.249407 8.739827 1.459225 2.504632 0.000000 12.243222 7.826416 2.481116 1.434454 2.889130 0.000000 13.639802 9.184066 2.859541 2.489321 2.474715 1.454285 0.000000 13.937054 9.486968 2.533626 3.842918 1.474166 4.363019 3.832378 0.000000 14.062754 9.549462 2.463239 2.852385 1.407718 2.484324 1.419468 2.521809 0.000000 9.792101 5.332283 2.539202 1.501659 3.881770 2.536219 3.865101 5.072249 4.354030 0.000000 13.272358 8.943533 2.897175 4.323558 2.514736 5.204623 4.989123 1.439596 3.815425 5.234639 0.000000 11.058619 6.625100 1.453012 2.506102 2.503500 3.816831 4.311758 2.879353 3.780759 2.931865 2.467023 0.000000 11.829009 7.530285 2.471388 3.769284 2.874681 4.952201 5.151520 2.495012 4.281342 4.309183 1.448917 1.377785 0.000000 12.047744 7.818703 3.818434 2.525071 4.328602 1.441017 2.483477 5.802675 3.783211 2.956415 6.622412 5.030836 6.263653 0.000000 14.682251 10.300430 4.298076 3.800118 3.788129 2.496404 1.438575 5.009557 2.488208 5.032614 6.280069 5.750277 6.559808 2.837866 0.000000 15.362979 10.912829 3.859385 5.050603 2.547898 5.290427 4.415547 1.427082 2.996155 6.383101 2.455123 4.304919 3.783384 6.689858 5.300464 0.000000 9.193321 4.808881 3.565036 2.542406 4.848231 3.265766 4.615695 6.024206 5.231275 1.420088 6.147988 3.842874 5.167513 3.319828 5.632380 7.318247 0.000000 9.141783 4.811461 3.274196 2.541399 4.628285 3.555761 4.822726 5.664309 5.223035 1.420009 5.636125 3.309078 4.579748 3.863056 5.972508 7.000343 2.437130 0.000000 14.143661 9.954865 4.324028 5.750316 3.823722 6.604967 6.277974 2.482412 5.002808 6.620142 1.427015 3.762245 2.497237 8.031479 7.490980 2.819336 7.500685 6.940654 0.000000 13.205131 9.087097 4.949169 3.793384 5.153169 2.468583 2.848197 6.596494 4.267476 4.350043 7.596776 6.266410 7.420430 1.393647 2.447373 7.263077 4.615547 5.204434 8.964326 0.000000 7.045516 2.813161 5.239075 4.367904 6.665767 5.219470 6.639744 7.699629 7.220219 2.866285 7.531238 5.064964 6.292010 5.064872 7.649024 9.081010 2.460271 2.460020 8.781781 6.318092 0.000000 14.492525 10.264392 5.148889 4.301997 4.938147 2.868001 2.463780 6.263815 3.760850 5.229679 7.452778 6.576239 7.553060 2.456816 1.392299 6.662382 5.638608 6.134655 8.728821 1.435045 7.521373 0.000000 7.857113 3.606898 4.799454 3.840103 6.160117 4.574176 5.972052 7.265162 6.610286 2.462247 7.224282 4.810319 6.083766 4.401612 6.934160 8.606136 1.410642 2.815588 8.520338 5.628337 1.418588 6.798320 0.000000 7.798841 3.613875 4.589443 3.839608 5.989995 4.783966 6.132259 6.972080 6.603859 2.462478 6.797687 4.399503 5.597573 4.821250 7.211003 8.339579 2.816032 1.410680 8.035854 6.116681 1.418539 7.211813 2.436818 0.000000 16.098329 11.733240 5.002848 6.296370 3.833323 6.655430 5.819178 2.469995 4.399757 7.540149 2.833674 5.140599 4.282584 8.068784 6.679891 1.403991 8.465100 8.066429 2.438032 8.666681 10.119340 8.051169 9.697267 9.354004 0.000000 15.529265 11.300582 5.197226 6.597942 4.341455 7.229074 6.631340 2.867654 5.244876 7.648307 2.461197 4.927591 3.783959 8.669287 7.669505 2.451667 8.550789 8.046147 1.401450 9.440652 9.990753 8.996794 9.664423 9.224560 1.422225 0.000000 5.645150 1.920519 6.714321 5.876293 8.152814 6.694001 8.126512 9.138363 8.728606 4.374665 8.871195 6.418440 7.563163 6.417572 9.088480 10.534979 3.843749 3.843850 10.058526 7.590450 1.508391 8.865468 2.545245 2.545602 11.529077 11.317786 0.000000 2.795002 1.906720 9.124074 8.502785 10.582185 9.454717 10.858673 11.371329 11.327816 7.024758 10.839041 8.513432 9.422521 9.260463 11.888041 12.796821 6.420476 6.437456 11.837994 10.437311 4.258302 11.708100 5.084075 5.107463 13.629830 13.190600 2.878390 0.000000 1.897685 2.783647 9.991668 9.539157 11.436946 10.603708 11.965144 12.078145 12.304652 8.107744 11.388062 9.200527 9.943555 10.541057 13.074419 13.501962 7.564534 7.483612 12.252443 11.769507 5.493393 12.993225 6.300424 6.206065 14.215838 13.637855 4.245620 1.522397 0.000000 15.148671 10.632246 3.466911 3.946870 2.177207 3.461911 2.155394 2.761662 1.094875 5.448481 4.189066 4.675532 4.948290 4.637321 2.678734 2.670923 6.298823 6.294341 5.158261 4.872661 8.314532 4.066482 7.687118 7.683494 4.019863 5.101798 9.822902 12.418521 13.381968 0.000000 9.965280 5.541972 2.195769 2.721194 3.488247 4.149624 4.941706 3.972858 4.653270 2.537459 3.457421 1.093600 2.144325 5.146263 6.359180 5.398275 3.302262 2.704111 4.640237 6.481202 4.151401 7.008489 4.024194 3.554669 6.203863 5.892503 5.429610 7.432022 8.107341 5.622347 0.000000 11.446156 7.332198 3.466669 4.654479 3.971090 5.926617 6.222160 3.476505 5.377676 4.937125 2.191879 2.150025 1.096576 7.177698 7.639438 4.644867 5.690509 5.032483 2.705099 8.390648 6.503144 8.598516 6.415047 5.844576 4.896176 4.102779 7.632587 9.195479 9.555818 6.028432 2.475830 0.000000 11.064028 6.942454 4.177553 2.759827 4.979876 2.191030 3.474637 6.432056 4.668145 2.587763 7.069490 5.168831 6.495304 1.094162 3.931934 7.454573 2.723237 3.354164 8.495897 2.158962 4.163931 3.448891 3.561326 4.060220 8.798796 9.267921 5.437921 8.290058 9.616147 5.601379 5.050104 7.302095 0.000000 15.717103 11.301822 4.922971 4.672662 4.112489 3.483285 2.186646 5.101005 2.707322 6.001071 6.477058 6.348370 6.979933 3.934455 1.096617 5.088629 6.634625 6.924280 7.554708 3.447636 8.687876 2.165165 7.966844 8.207748 6.397130 7.530525 10.142972 12.925152 14.081944 2.432269 7.076088 8.075370 5.028511 0.000000 15.973304 11.479473 4.237240 5.214949 2.791012 5.152269 4.038768 2.191094 2.684671 6.652232 3.455402 4.975906 4.679263 6.465197 4.665802 1.094185 7.568116 7.351866 3.913149 6.837440 9.455433 6.056020 8.915385 8.733877 2.151600 3.432117 10.942790 13.340695 14.136385 1.993935 6.056798 5.617046 7.341407 4.275559 0.000000 9.897229 5.593660 3.708559 2.746666 4.795059 3.197943 4.391690 5.982667 5.036126 2.176093 6.229298 4.154648 5.401218 3.254264 5.307978 7.185819 1.095661 3.430672 7.569440 4.401649 3.450128 5.317430 2.175355 3.911681 8.353967 8.528460 4.719306 7.166138 8.290087 6.038646 3.808405 5.995820 2.864714 6.267280 7.361744 0.000000 9.816061 5.602838 3.200358 2.744164 4.394256 3.702201 4.766672 5.326070 5.019915 2.175547 5.307247 3.245496 4.367629 4.178311 5.926164 6.602720 3.430405 1.095709 6.560078 5.436455 3.450147 6.209310 3.911281 2.175696 7.625892 7.613099 4.719959 7.196662 8.163795 6.029278 2.859816 4.849687 3.867234 6.796115 6.963273 4.336300 0.000000 13.783212 9.764667 4.936045 6.337101 4.690987 7.338854 7.165524 3.467830 5.957461 7.010215 2.177932 4.079541 2.705375 8.735166 8.437817 3.915835 7.836213 7.208066 1.096562 9.757692 8.893318 9.628733 8.722720 8.167886 3.437524 2.172076 10.068393 11.615766 11.898830 6.198979 4.768359 2.449107 9.095664 8.567997 5.009703 7.974988 6.851369 0.000000 13.211769 9.298008 5.928988 4.682341 6.226054 3.460763 3.943767 7.677966 5.362980 4.987113 8.643858 7.185749 8.393341 2.160587 3.433288 8.358356 5.074900 5.741980 10.024480 1.095660 6.541673 2.192382 5.884482 6.463980 9.761973 10.528226 7.673689 10.491851 11.889657 5.948466 7.294447 9.328956 2.486860 4.345723 7.921629 4.885061 6.047154 10.793150 0.000000 15.396307 11.241617 6.218675 5.397416 5.911165 3.963330 3.459220 7.171238 4.649495 6.295651 8.419502 7.654317 8.596607 3.441768 2.164003 7.427790 6.642578 7.174088 9.651433 2.194596 8.484211 1.095436 7.752103 8.208499 8.787790 9.821431 9.780815 12.625415 13.945134 4.768254 8.102910 9.653410 4.343786 2.502446 6.713248 6.279656 7.236213 10.586325 2.516426 0.000000 7.586696 3.653765 5.661900 4.715029 6.970930 5.331124 6.689875 8.063648 7.369909 3.451420 8.019236 5.665321 6.887520 5.041082 7.562356 9.380182 2.173932 3.912092 9.286585 6.147034 2.178287 7.339153 1.096557 3.432331 10.461894 10.424967 2.751231 4.908530 6.135494 8.419673 4.886127 7.175231 4.190293 8.589370 9.672776 2.500722 5.007797 9.465976 6.294119 8.232264 0.000000 7.481867 3.670561 5.344253 4.714066 6.702749 5.647619 6.941559 7.591040 7.359309 3.451565 7.328516 5.039166 6.113614 5.680207 8.007575 8.942920 3.912555 2.173936 8.486788 6.924002 2.178459 8.007526 3.432491 1.096538 9.892172 9.692904 2.752217 4.954420 5.965915 8.413401 4.192095 6.252720 4.928510 8.981874 9.374192 5.008206 2.501180 8.543968 7.230977 8.981572 4.341337 0.000000 17.191381 12.816540 5.978939 7.212773 4.713624 7.430912 6.450008 3.457531 5.049078 8.515899 3.929213 6.211765 5.378125 8.808135 7.133519 2.167801 9.435601 9.067540 3.430393 9.278650 11.150887 8.524251 10.700348 10.379717 1.095544 2.185346 12.576275 14.712728 15.309549 4.461094 7.283088 5.974482 9.606802 6.692408 2.468452 9.276373 8.603749 4.344002 10.368264 9.160987 11.453718 10.917883 0.000000 16.236134 12.106610 6.264029 7.673486 5.436785 8.324240 7.712616 3.962965 6.317393 8.683121 3.455414 5.896588 4.667961 9.764508 8.718198 3.442375 9.569378 9.033823 2.172662 10.529590 10.941658 10.058680 10.645506 10.170705 2.187772 1.095333 12.229706 13.983904 14.346487 6.112610 6.808179 4.800085 10.356582 8.527558 4.330243 9.551285 8.582113 2.510320 11.618475 10.860535 11.391763 10.594985 2.517926 0.000000 5.545789 2.475988 7.220426 6.371676 8.641860 7.144494 8.571414 9.628305 9.195836 4.896403 9.366896 6.941284 8.070760 6.812005 9.497731 11.013110 4.604841 4.100161 10.543254 7.938931 2.176033 9.231861 3.426836 2.710169 12.005903 11.796603 1.103036 2.978972 4.323789 10.283042 5.971704 8.132207 5.816965 10.554647 11.410148 5.556349 4.800799 10.546281 7.969100 10.121132 3.756660 2.504246 13.046961 12.702469 0.000000 5.611965 2.474973 7.319698 6.369602 8.728571 7.038501 8.483878 9.786873 9.196848 4.894135 9.600909 7.140547 8.328226 6.593506 9.339690 11.163132 4.097921 4.602797 10.822297 7.661371 2.174508 8.991525 2.709315 3.424474 12.205707 12.055189 1.102909 2.955279 4.430295 10.282592 6.189233 8.446542 5.564485 10.413091 11.512179 4.799439 5.553537 10.872046 7.623296 9.845702 2.506017 3.753585 13.236980 12.988332 1.802538 0.000000 2.980922 2.491952 9.479922 8.764112 10.926480 9.618313 11.036042 11.786241 11.589775 7.286189 11.330938 8.970006 9.939837 9.315470 11.992394 13.201998 6.493169 6.872292 12.376423 10.423994 4.515147 11.727322 5.104823 5.580354 14.085779 13.707527 3.124126 1.102287 2.179170 12.678520 7.910336 9.775493 8.318047 13.043738 13.696086 7.119756 7.729517 12.203309 10.402644 12.601840 4.705189 5.586816 15.158139 14.529061 3.397719 2.795860 0.000000 3.000481 2.482297 9.333395 8.644265 10.788850 9.535439 10.956073 11.627127 11.482963 7.153512 11.147999 8.794521 9.749169 9.261489 11.940032 13.046448 6.680144 6.409958 12.180199 10.397995 4.332431 11.699831 5.354666 5.014566 13.914977 13.518249 2.882369 1.103135 2.174328 12.576012 7.729621 9.569100 8.260601 12.991005 13.555809 7.513598 7.084447 11.992562 10.397360 12.591246 5.308465 4.681053 14.990733 14.331610 2.569474 3.039059 1.803138 0.000000 2.431241 3.011328 10.017262 9.640778 11.439710 10.741645 12.067353 12.019853 12.346855 8.256958 11.281356 9.168325 9.843012 10.750650 13.205509 13.432344 7.620248 7.780772 12.094396 11.996792 5.796822 13.179626 6.404496 6.598296 14.099912 13.479935 4.685827 2.197259 1.099998 13.408946 8.087831 9.407326 9.867200 14.190002 14.096395 8.242387 8.511567 11.703745 12.162312 14.145395 6.139311 6.499528 15.191213 14.157749 4.988490 4.805368 2.541981 3.108552 0.000000 2.435718 3.020339 9.900455 9.549101 11.330571 10.681309 12.009622 11.889528 12.265847 8.155543 11.126354 9.022521 9.679635 10.712834 13.170771 13.305259 7.794275 7.389760 11.924641 11.981001 5.664965 13.164151 6.616546 6.138407 13.957442 13.318008 4.531412 2.194168 1.099512 13.331726 7.937089 9.224664 9.825648 14.155449 13.983956 8.599527 7.944998 11.516968 12.161224 14.143485 6.622474 5.748808 15.052156 13.986977 4.463000 4.949137 3.108907 2.517515 1.810818 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2307706 0.0531409 0.0438895</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= 310 311 312 312 313 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 25200 NPrTT= 126923 LenC2= 18844 LenP2D= 56934.</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= 348 RedAO= T EigKep= 1.25D-04 NBF= 348</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</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= 310 311 312 312 313 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1897.66500025167</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1897.80995207611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144951824435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.00795682053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.198004744420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.00633944964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001617370884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.02791128137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021571831726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.03017420954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002262928168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.03020884730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034637766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.03026592438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057077080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.03016850190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000097422484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.03019212832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023626423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.03018759934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004528979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.03019290910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005309752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.03019306506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.03019306669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.03019306700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.03019306711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.03019306706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000053</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">-1898.03019307</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.891552224767e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.745709452205e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.310089435509e+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=      386138 IEndB=      386138 NGot=   402653184 MDV=   402405139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402405139 LenY=   402283594</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.09306292e-01 5.41340559e-01 -2.17404445e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">17 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035560666 -0.003454184 0.000584388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013536162 -0.024937364 0.000552882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001388291 -0.013899191 0.000496718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005174108 0.009385551 -0.000230384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004595076 -0.010911728 0.000304115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012316492 0.003497508 0.000012227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017589741 0.004276137 -0.000370701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002696524 0.012526862 -0.000456412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005712405 0.007683076 -0.000335095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008490937 -0.000838811 -0.000110732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013518888 -0.007110103 0.000396685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013152158 0.022241862 -0.000585533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014931605 -0.018038463 0.000416512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011854155 -0.017029067 0.000728066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007311403 -0.018044201 0.000520296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000084695 0.009120619 -0.000307683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002498839 -0.000617368 -0.006025588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002659051 -0.000275597 0.006010785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006197245 -0.003526477 0.000189074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008847176 0.016495484 -0.000652493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001978716 0.011183403 -0.000253526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007235874 0.017681108 -0.000503344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003740469 -0.000241139 -0.004950614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003594895 -0.000040477 0.005032416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010493937 -0.002793903 -0.000038826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007446496 -0.009045828 0.000202592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005841798 0.021525443 -0.000639166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013174510 0.010999715 0.000197008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018163882 -0.011828067 -0.000161941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001003606 0.002598448 -0.000087515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001106479 -0.000919343 0.000046241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002866675 -0.003406773 0.000162799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002343500 0.000716041 0.000009807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005139620 0.000273113 -0.000064418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002842199 -0.000454197 -0.000023081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002457265 -0.000019586 -0.002694193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002530739 0.000149535 0.002634829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003084496 -0.003837006 0.000171267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003336868 0.003535200 -0.000082348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003415807 0.003447203 -0.000163996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003424128 0.000242427 -0.003322363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003337001 0.000464585 0.003358588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004709490 0.000246825 -0.000064815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001956988 -0.004308038 0.000125935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001468224 -0.002344475 0.000942345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001419433 -0.002409780 -0.000822552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000606696 -0.003288193 -0.000359394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000488014 -0.003276978 0.000302499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000607446 0.004355521 0.003179656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000523959 0.004250667 -0.003271014</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035560666</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007585237</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">-1898.04803807470</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04804876812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010693416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04804878259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04804879277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04804880064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04804880124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04804880123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04804880122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1898.04804880</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.890144381299e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.644154919866e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.260079573743e+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=      386138 IEndB=      386138 NGot=   402653184 MDV=   402405139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402405139 LenY=   402283594</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="348">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="348">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="348">-100.689283 -88.084347 -9.965486 -9.940624 -9.940437 -9.929386 -9.924765 -9.922617 -9.922123 -9.921601 -9.921217 -9.920981 -9.919728 -9.917924 -9.915690 -9.915644 -9.913717 -9.913705 -9.909554 -9.909524 -9.908953 -9.908936 -9.908720 -9.908396 -9.907809 -9.907560 -9.906893 -9.905849 -9.904425 -9.167881 -7.684776 -6.993656 -6.980113 -6.979782 -5.708514 -5.703898 -5.693125 -0.811495 -0.793944 -0.786329 -0.779621 -0.758251 -0.741179 -0.726881 -0.719495 -0.695415 -0.691579 -0.684567 -0.677363 -0.657666 -0.655157 -0.634738 -0.596754 -0.583322 -0.571447 -0.558568 -0.556171 -0.549928 -0.540462 -0.537199 -0.517180 -0.497634 -0.474774 -0.465665 -0.455711 -0.445988 -0.443360 -0.433267 -0.429663 -0.417107 -0.415366 -0.403734 -0.402527 -0.390551 -0.388019 -0.384721 -0.383213 -0.381530 -0.376021 -0.374270 -0.368286 -0.361445 -0.360952 -0.353309 -0.348594 -0.344649 -0.339314 -0.336726 -0.325677 -0.316408 -0.313337 -0.309059 -0.303114 -0.301589 -0.292434 -0.286999 -0.281713 -0.276784 -0.260176 -0.256044 -0.254423 -0.243207 -0.237400 -0.226650 -0.225817 -0.202875 -0.196429 -0.180278 -0.090577 -0.068433 -0.064268 -0.047357 -0.039755 -0.033519 -0.024943 -0.012515 -0.004374 0.018673 0.041986 0.060975 0.070400 0.081427 0.088618 0.090886 0.097461 0.099706 0.110236 0.112298 0.114812 0.121898 0.126988 0.128611 0.134061 0.134796 0.135659 0.139231 0.145607 0.146712 0.147721 0.151752 0.158326 0.159599 0.170673 0.173202 0.181038 0.191986 0.193720 0.200008 0.201957 0.204781 0.208068 0.213516 0.217550 0.220407 0.225211 0.229988 0.236635 0.243277 0.248710 0.249313 0.255511 0.257762 0.261982 0.268071 0.271111 0.274582 0.277692 0.280956 0.290488 0.294955 0.295877 0.300102 0.300189 0.302834 0.310121 0.315172 0.317277 0.321417 0.327402 0.332320 0.336149 0.337293 0.344595 0.346102 0.349164 0.349264 0.354605 0.356743 0.359824 0.366536 0.372610 0.374072 0.374680 0.378492 0.381943 0.385024 0.386654 0.390080 0.391306 0.395772 0.401539 0.403507 0.405365 0.405713 0.417364 0.419917 0.421378 0.429695 0.436723 0.437341 0.442863 0.452117 0.455850 0.459377 0.470708 0.480511 0.486749 0.493445 0.494941 0.510938 0.515526 0.520923 0.524292 0.540743 0.545034 0.551511 0.567603 0.569553 0.572062 0.580707 0.583111 0.593483 0.605895 0.609191 0.611850 0.613264 0.627115 0.629178 0.633570 0.637829 0.643635 0.656018 0.666366 0.671133 0.678106 0.691769 0.695959 0.698137 0.702156 0.710219 0.717114 0.731840 0.752661 0.770342 0.776331 0.784170 0.799355 0.813950 0.826029 0.844091 0.862630 0.883688 0.891695 0.894162 0.906949 0.911617 0.934609 0.946628 0.950265 0.957957 0.961409 0.967574 0.974967 0.983875 0.990349 0.993713 1.011108 1.016269 1.025036 1.029473 1.035305 1.040047 1.051270 1.059175 1.087229 1.093655 1.125222 1.127818 1.144554 1.155673 1.170184 1.172590 1.196064 1.208339 1.219189 1.220149 1.226131 1.250761 1.258662 1.276692 1.279449 1.313511 1.321537 1.331588 1.349249 1.391314 1.424720 1.461493 1.487141 1.489338 1.510702 5.147060 5.151454 5.257041 5.899310 5.902775 5.922685 7.350287 8.656873 22.262662 22.410318 22.438847 22.475295 22.482724 22.533104 22.549959 22.568490 22.573088 22.576756 22.591688 22.601576 22.622176 22.646154 22.656676 22.679303 22.684349 22.695384 22.702224 22.720365 22.753653 22.770189 22.776013 22.784146 22.791281 22.810687 22.838281 191.583897 217.526993</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="348">137.017155 121.096382 15.958277 15.957373 15.956558 15.955656 15.953596 15.952953 15.952986 15.952619 15.953180 15.952867 15.952688 15.953169 15.954329 15.954934 15.953788 15.954631 15.955038 15.955278 15.955447 15.955305 15.954554 15.954201 15.954292 15.951983 15.953509 15.953764 15.953175 21.398390 18.393435 20.479817 20.497410 20.497870 17.453236 17.460424 17.474646 1.466152 1.485430 1.502812 2.111092 1.520330 1.704369 1.546379 1.850737 1.760078 1.652861 1.600839 1.638289 1.746046 1.713919 1.791480 1.849753 1.574868 1.508589 1.433816 1.476115 1.557755 1.557829 1.558150 1.358341 1.481259 1.131850 1.133943 1.281615 1.348864 0.989011 1.199233 1.213799 1.358650 1.336322 1.359577 1.527606 1.301095 1.339300 1.327564 1.268663 1.198354 1.319719 1.161103 1.407468 1.063329 1.350879 1.530483 1.177040 1.471619 1.001311 1.304123 1.371871 1.529611 1.410727 1.304988 1.348100 1.196535 1.573830 1.740691 1.547347 1.057441 1.146326 2.335672 2.297387 1.130027 1.130608 1.260519 1.262585 1.221704 1.839364 1.282137 1.402692 1.388186 1.795891 1.387867 1.461277 2.289092 1.464914 1.797889 1.529947 1.527773 2.195923 1.679936 1.193683 1.172640 1.230559 1.274123 1.262430 1.175607 1.237575 1.666948 1.176778 1.148732 1.133593 1.175819 1.230528 1.260718 1.195752 1.140860 1.276094 1.252083 1.548653 1.351043 1.292923 1.303634 1.413115 1.332592 1.351808 1.261665 1.247595 1.288906 1.373434 1.338166 1.323462 1.325497 1.168629 1.267869 1.242438 1.184596 1.118931 1.273523 1.576655 1.459384 1.476602 1.268735 1.321266 1.322979 1.194104 1.276808 1.428028 1.444501 1.360685 1.662317 1.601671 1.429600 1.317208 1.531563 1.531534 1.596933 1.721110 1.612212 1.759530 1.856923 1.770294 1.397056 1.940502 1.642872 1.581242 1.497999 1.576729 1.762091 1.738080 1.923332 1.460718 1.928177 1.556250 1.891392 1.844267 2.132118 1.702052 1.830468 1.705835 2.119863 1.944296 1.953851 1.858979 2.151740 2.178427 2.392632 1.755761 1.930740 1.942873 1.877612 1.978045 1.974431 1.936430 1.943420 2.241186 1.881978 1.822731 2.069993 2.179490 1.887328 2.127928 1.925257 2.405082 1.872238 1.884352 2.423619 2.374131 1.952854 2.262865 2.503982 1.916358 2.420295 2.374044 2.247510 2.888189 2.165672 2.391363 2.956361 2.733187 1.966088 2.849604 2.582942 2.447444 2.569138 3.063848 2.613198 2.634228 2.702587 2.880479 3.062889 2.851977 2.471404 2.413074 2.264923 2.323617 2.345830 2.482010 2.437485 2.616377 2.526436 2.506044 2.866308 2.583713 2.810766 2.623460 2.482028 3.019740 3.009484 2.997776 2.993417 2.979379 3.025096 2.907402 2.728668 2.911860 2.920538 2.951659 2.839259 2.920639 3.074683 2.903051 2.695267 2.978031 2.983001 2.698643 2.766633 2.961364 2.621520 2.695953 2.628288 2.670631 2.658179 2.938641 2.816661 2.919933 2.809159 2.846894 2.821051 2.860992 3.026545 3.031270 3.034497 2.908552 2.976873 2.812154 2.857832 2.882659 2.890074 2.958548 2.885013 2.903306 13.845702 13.877587 13.874795 16.520940 16.527186 16.565946 29.698638 34.748801 57.410133 57.408111 57.407226 57.407215 57.408324 57.407259 57.409279 57.405886 57.401257 57.400612 57.383930 57.407414 57.406502 57.410534 57.390824 57.400775 57.404271 57.404838 57.398032 57.408422 57.400452 57.391785 57.393429 57.382047 57.383856 57.397521 57.386183 495.117041 561.704647</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.890144381299D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT35604S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T06:04:51.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">Cl S C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.025157 0.213373 0.240560 0.040132 0.330934 0.166429 0.497942 0.101315 -0.818447 0.223983 0.433373 -0.416886 -0.510444 -0.362453 -0.482698 -0.338166 -0.373592 -0.373577 -0.451168 -0.268400 0.451470 -0.249662 -0.366482 -0.366695 -0.275220 -0.250613 -0.855718 -0.598176 -0.585741 0.231483 0.262627 0.237630 0.260714 0.252176 0.221608 0.258223 0.258231 0.245760 0.232021 0.232587 0.242289 0.242211 0.231911 0.232242 0.270015 0.270190 0.268767 0.269433 0.274890 0.274778</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                               size="348">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
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                                dataType="xsd:double"
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                            dataType="xsd:double"
                            dictRef="x:d"
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                  </module>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.578E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.6527846,11.1700746,-2.5172899,-7.3077053,-1.0383254,-2.5085486</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C27H21Cl1S1)]</scalar>
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                         size="3"
                         units="nonsi:debye">0.6967283 0.4959457 0.1089035</array>
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                        id="a13"
                        x3="1.48119319"
                        y3="-2.78340314"
                        z3="0.21799999"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.6706977"
                        y3="3.41477473"
                        z3="-0.18079914"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.5040793"
                        y3="3.43176789"
                        z3="-0.33937367"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.07622104"
                        y3="-1.61311476"
                        z3="0.07588966"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.59781974"
                        y3="1.16089611"
                        z3="-1.07249471"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.47026479"
                        y3="0.552268"
                        z3="1.28396576"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.64280697"
                        y3="-4.03236927"
                        z3="0.27884079"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.36338237"
                        y3="4.61751188"
                        z3="-0.306749"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.66824755"
                        y3="0.83220828"
                        z3="0.21522593"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.7957612"
                        y3="4.62920789"
                        z3="-0.39340731"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.00650338"
                        y3="1.13905758"
                        z3="-1.00146256"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.87900282"
                        y3="0.53707775"
                        z3="1.35638528"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.76301262"
                        y3="-2.83505593"
                        z3="0.15568587"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.04386341"
                        y3="-4.05783114"
                        z3="0.25751368"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.17458442"
                        y3="0.80781904"
                        z3="0.290039"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.67909653"
                        y3="-0.58483749"
                        z3="0.01975202"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-8.42228905"
                        y3="-1.91350341"
                        z3="0.02151566"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.6351524"
                        y3="1.008984"
                        z3="-0.17686389"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.32135876"
                        y3="-1.62332108"
                        z3="0.16189425"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.95328268"
                        y3="-3.74251468"
                        z3="0.28040075"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.42092288"
                        y3="3.41866951"
                        z3="-0.1063727"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.59930436"
                        y3="3.43122147"
                        z3="-0.39460948"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.6611592"
                        y3="-0.69143995"
                        z3="0.00103154"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.10205157"
                        y3="1.39876852"
                        z3="-2.02017833"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.87432865"
                        y3="0.32999638"
                        z3="2.17617352"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.07337953"
                        y3="-4.96618074"
                        z3="0.35755906"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.81394574"
                        y3="5.56499068"
                        z3="-0.33632217"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.325312"
                        y3="5.5827643"
                        z3="-0.49482374"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.59943005"
                        y3="1.35779285"
                        z3="-1.89758236"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.37191599"
                        y3="0.29352739"
                        z3="2.30512931"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.85839683"
                        y3="-2.84561958"
                        z3="0.14026785"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.58304091"
                        y3="-5.00925426"
                        z3="0.31944199"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.54074404"
                        y3="1.04435388"
                        z3="1.30328499"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.63249944"
                        y3="1.497137"
                        z3="-0.43904441"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.98984764"
                        y3="0.04547758"
                        z3="-0.82946716"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.84467668"
                        y3="-0.04197933"
                        z3="0.96568864"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.29170326"
                        y3="-2.47709902"
                        z3="-0.9140606"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.17181937"
                        y3="-2.53705384"
                        z3="0.89178918"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">391.8068999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H21ClS/c28-15-16-29-18-19-9-11-21(12-10-19)27-24-8-4-2-6-22(24)17-26-23-7-3-1-5-20(23)13-14-25(26)27/h1-14,17H,15-16,18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,22,25,20,19,15,16,14,23,24,17,18,13,12,29,28,9,27,21,11,10,7,8,6,3,5,4,1,2/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:50ClSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s5s7;s4;s8;s3;s11s12;s6;s7;s8;s10;s10;s11;s14;;s15s20;s17s21;s18s21;s16;s19s25;s2s21;s2;s1s28;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272026</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H21ClS)]</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="-10.28655"
                        y3="-1.58297"
                        z3="0.14992"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.81454"
                        y3="-0.95234"
                        z3="-0.13504"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.44095"
                        y3="-0.31717"
                        z3="0.0636"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.69371"
                        y3="0.89604"
                        z3="-0.00358"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.89901"
                        y3="-0.29122"
                        z3="0.01158"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.36864"
                        y3="2.15486"
                        z3="-0.13581"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.82118"
                        y3="2.1728"
                        z3="-0.20468"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.65037"
                        y3="-1.55683"
                        z3="0.09435"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.5429"
                        y3="0.95304"
                        z3="-0.12589"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.80591"
                        y3="0.8657"
                        z3="0.06872"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.92992"
                        y3="-2.79871"
                        z3="0.19986"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.77205"
                        y3="-1.60379"
                        z3="0.15549"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.48119"
                        y3="-2.7834"
                        z3="0.2180"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.6707"
                        y3="3.41478"
                        z3="-0.1808"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.50408"
                        y3="3.43177"
                        z3="-0.33937"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.07622"
                        y3="-1.61312"
                        z3="0.07589"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.59782"
                        y3="1.1609"
                        z3="-1.07249"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.47027"
                        y3="0.55227"
                        z3="1.28397"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.64281"
                        y3="-4.03237"
                        z3="0.27884"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.36338"
                        y3="4.61751"
                        z3="-0.30675"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.66825"
                        y3="0.83221"
                        z3="0.21523"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.79576"
                        y3="4.62921"
                        z3="-0.39341"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.0065"
                        y3="1.13906"
                        z3="-1.00146"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.8790"
                        y3="0.53708"
                        z3="1.35639"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.76301"
                        y3="-2.83506"
                        z3="0.15569"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.04386"
                        y3="-4.05783"
                        z3="0.25751"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.17458"
                        y3="0.80782"
                        z3="0.29004"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.6791"
                        y3="-0.58484"
                        z3="0.01975"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-8.42229"
                        y3="-1.9135"
                        z3="0.02152"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.63515"
                        y3="1.00898"
                        z3="-0.17686"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.32136"
                        y3="-1.62332"
                        z3="0.16189"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.95328"
                        y3="-3.74252"
                        z3="0.2804"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.42092"
                        y3="3.41867"
                        z3="-0.10637"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.5993"
                        y3="3.43122"
                        z3="-0.39461"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.66116"
                        y3="-0.69144"
                        z3="0.00103"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.10205"
                        y3="1.39877"
                        z3="-2.02018"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.87433"
                        y3="0.3300"
                        z3="2.17617"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.07338"
                        y3="-4.96618"
                        z3="0.35756"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.81395"
                        y3="5.56499"
                        z3="-0.33632"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.32531"
                        y3="5.58276"
                        z3="-0.49482"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.59943"
                        y3="1.35779"
                        z3="-1.89758"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.37192"
                        y3="0.29353"
                        z3="2.30513"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.8584"
                        y3="-2.84562"
                        z3="0.14027"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.58304"
                        y3="-5.00925"
                        z3="0.31944"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.54074"
                        y3="1.04435"
                        z3="1.30329"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.6325"
                        y3="1.49714"
                        z3="-0.43904"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.98985"
                        y3="0.04548"
                        z3="-0.82947"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.84468"
                        y3="-0.04198"
                        z3="0.96569"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.2917"
                        y3="-2.4771"
                        z3="-0.91406"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.17182"
                        y3="-2.53705"
                        z3="0.89179"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <formula concise="C27H21ClS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">391.8068999999997</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/C27H21ClS/c28-15-16-29-18-19-9-11-21(12-10-19)27-24-8-4-2-6-22(24)17-26-23-7-3-1-5-20(23)13-14-25(26)27/h1-14,17H,15-16,18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,22,25,20,19,15,16,14,23,24,17,18,13,12,29,28,9,27,21,11,10,7,8,6,3,5,4,1,2/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:50ClSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s5s7;s4;s8;s3;s11s12;s6;s7;s8;s10;s10;s11;s14;;s15s20;s17s21;s18s21;s16;s19s25;s2s21;s2;s1s28;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;/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-21964.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=000272026-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000272026</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">35 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000111 0.000030 0.110588 0.024449</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.114824e-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">2595.8829345994</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">804</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">108</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-10.28655"
                                 y3="-1.582973"
                                 z3="0.149922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.814542"
                                 y3="-0.952339"
                                 z3="-0.135037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.440945"
                                 y3="-0.317172"
                                 z3="0.063599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.693706"
                                 y3="0.896036"
                                 z3="-0.003575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.899011"
                                 y3="-0.291221"
                                 z3="0.011576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.368639"
                                 y3="2.15486"
                                 z3="-0.135808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.821182"
                                 y3="2.172798"
                                 z3="-0.204675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.650369"
                                 y3="-1.556834"
                                 z3="0.094347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.542897"
                                 y3="0.95304"
                                 z3="-0.125887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.805905"
                                 y3="0.865701"
                                 z3="0.068724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.929916"
                                 y3="-2.798708"
                                 z3="0.199864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.772048"
                                 y3="-1.603786"
                                 z3="0.155487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.481193"
                                 y3="-2.783403"
                                 z3="0.2180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.670698"
                                 y3="3.414775"
                                 z3="-0.180799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.504079"
                                 y3="3.431768"
                                 z3="-0.339374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.076221"
                                 y3="-1.613115"
                                 z3="0.07589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.59782"
                                 y3="1.160896"
                                 z3="-1.072495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.470265"
                                 y3="0.552268"
                                 z3="1.283966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.642807"
                                 y3="-4.032369"
                                 z3="0.278841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.363382"
                                 y3="4.617512"
                                 z3="-0.306749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.668248"
                                 y3="0.832208"
                                 z3="0.215226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.795761"
                                 y3="4.629208"
                                 z3="-0.393407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.006503"
                                 y3="1.139058"
                                 z3="-1.001463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.879003"
                                 y3="0.537078"
                                 z3="1.356385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.763013"
                                 y3="-2.835056"
                                 z3="0.155686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.043863"
                                 y3="-4.057831"
                                 z3="0.257514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.174584"
                                 y3="0.807819"
                                 z3="0.290039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.679097"
                                 y3="-0.584837"
                                 z3="0.019752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-8.422289"
                                 y3="-1.913503"
                                 z3="0.021516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.635152"
                                 y3="1.008984"
                                 z3="-0.176864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.321359"
                                 y3="-1.623321"
                                 z3="0.161894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.953283"
                                 y3="-3.742515"
                                 z3="0.280401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.420923"
                                 y3="3.41867"
                                 z3="-0.106373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.599304"
                                 y3="3.431221"
                                 z3="-0.394609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.661159"
                                 y3="-0.69144"
                                 z3="0.001032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.102052"
                                 y3="1.398769"
                                 z3="-2.020178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.874329"
                                 y3="0.329996"
                                 z3="2.176174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.07338"
                                 y3="-4.966181"
                                 z3="0.357559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.813946"
                                 y3="5.564991"
                                 z3="-0.336322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.325312"
                                 y3="5.582764"
                                 z3="-0.494824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.59943"
                                 y3="1.357793"
                                 z3="-1.897582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.371916"
                                 y3="0.293527"
                                 z3="2.305129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.858397"
                                 y3="-2.84562"
                                 z3="0.140268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.583041"
                                 y3="-5.009254"
                                 z3="0.319442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.540744"
                                 y3="1.044354"
                                 z3="1.303285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.632499"
                                 y3="1.497137"
                                 z3="-0.439044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.989848"
                                 y3="0.045478"
                                 z3="-0.829467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.844677"
                                 y3="-0.041979"
                                 z3="0.965689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.291703"
                                 y3="-2.477099"
                                 z3="-0.914061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.171819"
                                 y3="-2.537054"
                                 z3="0.891789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C27H21ClS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">391.8068999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H21ClS/c28-15-16-29-18-19-9-11-21(12-10-19)27-24-8-4-2-6-22(24)17-26-23-7-3-1-5-20(23)13-14-25(26)27/h1-14,17H,15-16,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,22,25,20,19,15,16,14,23,24,17,18,13,12,29,28,9,27,21,11,10,7,8,6,3,5,4,1,2/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:50ClSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s5s7;s4;s8;s3;s11s12;s6;s7;s8;s10;s10;s11;s14;;s15s20;s17s21;s18s21;s16;s19s25;s2s21;s2;s1s28;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 4.525236 0.000000 11.795925 7.285944 0.000000 11.257667 6.766910 1.426447 0.000000 13.249407 8.739827 1.459225 2.504631 0.000000 12.243221 7.826415 2.481115 1.434454 2.889130 0.000000 13.639802 9.184066 2.859541 2.489320 2.474714 1.454285 0.000000 13.937054 9.486969 2.533626 3.842918 1.474166 4.363019 3.832378 0.000000 14.062754 9.549462 2.463239 2.852385 1.407718 2.484324 1.419468 2.521809 0.000000 9.792100 5.332282 2.539203 1.501659 3.881770 2.536219 3.865102 5.072249 4.354030 0.000000 13.272358 8.943533 2.897175 4.323558 2.514736 5.204623 4.989123 1.439596 3.815426 5.234639 0.000000 11.058619 6.625100 1.453011 2.506102 2.503499 3.816830 4.311758 2.879353 3.780758 2.931865 2.467023 0.000000 11.829009 7.530284 2.471387 3.769284 2.874681 4.952201 5.151519 2.495012 4.281342 4.309183 1.448917 1.377785 0.000000 12.047744 7.818703 3.818434 2.525071 4.328602 1.441018 2.483477 5.802675 3.783210 2.956416 6.622412 5.030836 6.263653 0.000000 14.682251 10.300429 4.298076 3.800118 3.788129 2.496405 1.438575 5.009557 2.488207 5.032614 6.280069 5.750277 6.559808 2.837866 0.000000 15.362979 10.912829 3.859385 5.050603 2.547898 5.290427 4.415547 1.427082 2.996156 6.383102 2.455122 4.304919 3.783384 6.689858 5.300464 0.000000 9.193321 4.808881 3.565037 2.542407 4.848231 3.265766 4.615695 6.024207 5.231275 1.420088 6.147988 3.842874 5.167513 3.319829 5.632380 7.318248 0.000000 9.141783 4.811461 3.274197 2.541399 4.628285 3.555761 4.822726 5.664309 5.223035 1.420010 5.636125 3.309079 4.579748 3.863056 5.972508 7.000344 2.437131 0.000000 14.143661 9.954865 4.324028 5.750316 3.823722 6.604966 6.277974 2.482412 5.002808 6.620142 1.427015 3.762245 2.497237 8.031479 7.490980 2.819336 7.500685 6.940654 0.000000 13.205131 9.087096 4.949170 3.793384 5.153169 2.468583 2.848197 6.596494 4.267476 4.350043 7.596776 6.266409 7.420430 1.393647 2.447373 7.263078 4.615547 5.204434 8.964326 0.000000 7.045515 2.813160 5.239076 4.367905 6.665768 5.219470 6.639744 7.699629 7.220220 2.866285 7.531239 5.064964 6.292010 5.064873 7.649024 9.081011 2.460271 2.460020 8.781781 6.318092 0.000000 14.492524 10.264392 5.148889 4.301997 4.938147 2.868001 2.463781 6.263815 3.760850 5.229680 7.452778 6.576239 7.553060 2.456816 1.392299 6.662382 5.638608 6.134655 8.728821 1.435046 7.521373 0.000000 7.857113 3.606899 4.799454 3.840102 6.160117 4.574175 5.972052 7.265162 6.610286 2.462246 7.224283 4.810320 6.083766 4.401612 6.934159 8.606136 1.410642 2.815588 8.520338 5.628336 1.418589 6.798319 0.000000 7.798841 3.613875 4.589443 3.839608 5.989995 4.783965 6.132259 6.972080 6.603859 2.462478 6.797687 4.399503 5.597573 4.821250 7.211003 8.339580 2.816032 1.410680 8.035854 6.116681 1.418539 7.211813 2.436818 0.000000 16.098330 11.733240 5.002848 6.296371 3.833324 6.655430 5.819178 2.469996 4.399758 7.540149 2.833675 5.140599 4.282585 8.068784 6.679891 1.403991 8.465100 8.066430 2.438032 8.666682 10.119341 8.051169 9.697267 9.354005 0.000000 15.529265 11.300581 5.197225 6.597941 4.341454 7.229073 6.631340 2.867653 5.244876 7.648307 2.461196 4.927591 3.783959 8.669287 7.669505 2.451667 8.550789 8.046147 1.401450 9.440652 9.990753 8.996794 9.664423 9.224560 1.422225 0.000000 5.645150 1.920519 6.714321 5.876293 8.152813 6.694000 8.126511 9.138363 8.728606 4.374664 8.871194 6.418440 7.563163 6.417572 9.088480 10.534979 3.843749 3.843849 10.058525 7.590449 1.508390 8.865467 2.545245 2.545601 11.529077 11.317785 0.000000 2.795001 1.906720 9.124074 8.502785 10.582185 9.454717 10.858673 11.371330 11.327816 7.024758 10.839042 8.513432 9.422521 9.260464 11.888041 12.796822 6.420476 6.437456 11.837995 10.437311 4.258302 11.708100 5.084076 5.107464 13.629831 13.190600 2.878390 0.000000 1.897685 2.783647 9.991668 9.539156 11.436946 10.603707 11.965143 12.078145 12.304652 8.107744 11.388062 9.200527 9.943555 10.541057 13.074418 13.501961 7.564533 7.483612 12.252443 11.769506 5.493392 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5.647619 6.941559 7.591039 7.359309 3.451565 7.328516 5.039166 6.113614 5.680207 8.007575 8.942919 3.912555 2.173936 8.486787 6.924002 2.178459 8.007526 3.432492 1.096538 9.892172 9.692904 2.752217 4.954420 5.965915 8.413400 4.192095 6.252720 4.928511 8.981874 9.374192 5.008206 2.501180 8.543968 7.230978 8.981572 4.341337 0.000000 17.191381 12.816540 5.978939 7.212773 4.713624 7.430913 6.450009 3.457531 5.049079 8.515900 3.929213 6.211765 5.378126 8.808135 7.133520 2.167802 9.435601 9.067541 3.430393 9.278650 11.150888 8.524252 10.700349 10.379718 1.095543 2.185346 12.576274 14.712729 15.309550 4.461094 7.283089 5.974482 9.606803 6.692408 2.468452 9.276374 8.603749 4.344001 10.368264 9.160987 11.453718 10.917883 0.000000 16.236134 12.106610 6.264028 7.673486 5.436785 8.324240 7.712615 3.962965 6.317393 8.683121 3.455414 5.896588 4.667961 9.764508 8.718198 3.442375 9.569378 9.033823 2.172662 10.529590 10.941658 10.058679 10.645506 10.170705 2.187771 1.095333 12.229706 13.983904 14.346487 6.112610 6.808179 4.800084 10.356583 8.527557 4.330243 9.551285 8.582113 2.510320 11.618475 10.860535 11.391763 10.594984 2.517925 0.000000 5.545788 2.475988 7.220426 6.371675 8.641860 7.144493 8.571414 9.628306 9.195836 4.896403 9.366896 6.941284 8.070760 6.812005 9.497731 11.013110 4.604841 4.100161 10.543254 7.938931 2.176033 9.231861 3.426837 2.710169 12.005904 11.796603 1.103036 2.978972 4.323789 10.283042 5.971704 8.132207 5.816965 10.554646 11.410148 5.556348 4.800799 10.546282 7.969100 10.121132 3.756660 2.504246 13.046961 12.702469 0.000000 5.611965 2.474973 7.319698 6.369602 8.728571 7.038500 8.483877 9.786873 9.196847 4.894134 9.600908 7.140547 8.328226 6.593506 9.339689 11.163132 4.097921 4.602796 10.822296 7.661370 2.174507 8.991525 2.709316 3.424474 12.205707 12.055188 1.102909 2.955279 4.430294 10.282592 6.189232 8.446542 5.564484 10.413090 11.512178 4.799439 5.553536 10.872046 7.623296 9.845701 2.506017 3.753585 13.236979 12.988332 1.802538 0.000000 2.980922 2.491953 9.479923 8.764112 10.926480 9.618312 11.036042 11.786241 11.589776 7.286189 11.330938 8.970007 9.939838 9.315470 11.992394 13.201998 6.493169 6.872292 12.376423 10.423993 4.515147 11.727322 5.104824 5.580354 14.085780 13.707527 3.124127 1.102287 2.179170 12.678520 7.910336 9.775494 8.318048 13.043738 13.696086 7.119756 7.729517 12.203310 10.402644 12.601840 4.705190 5.586816 15.158140 14.529061 3.397719 2.795861 0.000000 3.000480 2.482298 9.333396 8.644266 10.788850 9.535439 10.956073 11.627128 11.482963 7.153512 11.148000 8.794522 9.749169 9.261490 11.940032 13.046448 6.680144 6.409958 12.180200 10.397995 4.332431 11.699831 5.354667 5.014566 13.914978 13.518248 2.882370 1.103136 2.174328 12.576012 7.729621 9.569101 8.260601 12.991004 13.555809 7.513598 7.084447 11.992563 10.397360 12.591246 5.308465 4.681053 14.990734 14.331611 2.569474 3.039060 1.803138 0.000000 2.431242 3.011328 10.017262 9.640778 11.439709 10.741645 12.067352 12.019853 12.346855 8.256958 11.281356 9.168325 9.843012 10.750650 13.205508 13.432344 7.620248 7.780771 12.094396 11.996791 5.796821 13.179626 6.404496 6.598296 14.099913 13.479934 4.685827 2.197259 1.099999 13.408945 8.087830 9.407326 9.867200 14.190001 14.096394 8.242386 8.511567 11.703745 12.162312 14.145395 6.139311 6.499527 15.191213 14.157749 4.988490 4.805368 2.541981 3.108553 0.000000 2.435718 3.020339 9.900455 9.549100 11.330570 10.681309 12.009622 11.889528 12.265847 8.155542 11.126354 9.022521 9.679634 10.712834 13.170770 13.305259 7.794274 7.389759 11.924641 11.981000 5.664964 13.164150 6.616547 6.138407 13.957442 13.318007 4.531412 2.194168 1.099512 13.331726 7.937089 9.224664 9.825648 14.155448 13.983956 8.599527 7.944997 11.516968 12.161224 14.143485 6.622474 5.748807 15.052156 13.986977 4.463000 4.949137 3.108908 2.517515 1.810818 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H21ClS</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="-9.43266"
                                 y3="-1.076623"
                                 z3="-0.028675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.935052"
                                 y3="-0.629563"
                                 z3="-0.250975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.340105"
                                 y3="-0.339339"
                                 z3="0.018929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.648475"
                                 y3="0.908061"
                                 z3="0.038766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.798187"
                                 y3="-0.375575"
                                 z3="-0.026015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.38004"
                                 y3="2.141397"
                                 z3="0.001984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.832359"
                                 y3="2.098665"
                                 z3="-0.060368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.491477"
                                 y3="-1.676517"
                                 z3="-0.034145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.498119"
                                 y3="0.84504"
                                 z3="-0.069194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.148557"
                                 y3="0.940318"
                                 z3="0.103465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.715379"
                                 y3="-2.888945"
                                 z3="-0.022914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.613597"
                                 y3="-1.597671"
                                 z3="0.013449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.268709"
                                 y3="-2.80954"
                                 z3="-0.008692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.739601"
                                 y3="3.431472"
                                 z3="0.047555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.571903"
                                 y3="3.331968"
                                 z3="-0.099572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.913464"
                                 y3="-1.795688"
                                 z3="-0.051786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.621591"
                                 y3="1.354046"
                                 z3="-1.01562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.537391"
                                 y3="0.568812"
                                 z3="1.290009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.371699"
                                 y3="-4.156037"
                                 z3="-0.032605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.486342"
                                 y3="4.607666"
                                 z3="0.012966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.713336"
                                 y3="1.02558"
                                 z3="0.237236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.918358"
                                 y3="4.560934"
                                 z3="-0.067658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.030285"
                                 y3="1.390751"
                                 z3="-0.951245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.945852"
                                 y3="0.612041"
                                 z3="1.356257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.544232"
                                 y3="-3.049983"
                                 z3="-0.059887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.770318"
                                 y3="-4.243172"
                                 z3="-0.050922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.219722"
                                 y3="1.063879"
                                 z3="0.304857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.782262"
                                 y3="-0.190514"
                                 z3="-0.075951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.584265"
                                 y3="-1.480762"
                                 z3="-0.174664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.592104"
                                 y3="0.855145"
                                 z3="-0.112145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.520395"
                                 y3="-1.568176"
                                 z3="0.014632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.697924"
                                 y3="-3.745798"
                                 z3="-0.018958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.648774"
                                 y3="3.479232"
                                 z3="0.118303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.666351"
                                 y3="3.285971"
                                 z3="-0.150922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.539625"
                                 y3="-0.898391"
                                 z3="-0.056505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.109259"
                                 y3="1.638239"
                                 z3="-1.941483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.041933"
                                 y3="0.254887"
                                 z3="2.16546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.760464"
                                 y3="-5.06641"
                                 z3="-0.024878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.980145"
                                 y3="5.578624"
                                 z3="0.051401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.490798"
                                 y3="5.494448"
                                 z3="-0.096705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.606735"
                                 y3="1.701304"
                                 z3="-1.830847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.455594"
                                 y3="0.321984"
                                 z3="2.282769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.638121"
                                 y3="-3.108892"
                                 z3="-0.072267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.265871"
                                 y3="-5.219972"
                                 z3="-0.057417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.581756"
                                 y3="1.241651"
                                 z3="1.331511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.641333"
                                 y3="1.824888"
                                 z3="-0.373021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.058693"
                                 y3="0.513884"
                                 z3="-0.877478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.929735"
                                 y3="0.288316"
                                 z3="0.906842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.472749"
                                 y3="-1.979432"
                                 z3="-1.148774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.367892"
                                 y3="-2.177243"
                                 z3="0.64815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C27H21ClS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">391.8068999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H21ClS/c28-15-16-29-18-19-9-11-21(12-10-19)27-24-8-4-2-6-22(24)17-26-23-7-3-1-5-20(23)13-14-25(26)27/h1-14,17H,15-16,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,22,25,20,19,15,16,14,23,24,17,18,13,12,29,28,9,27,21,11,10,7,8,6,3,5,4,1,2/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:50ClSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s5s7;s4;s8;s3;s11s12;s6;s7;s8;s10;s10;s11;s14;;s15s20;s17s21;s18s21;s16;s19s25;s2s21;s2;s1s28;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2307706 0.0531409 0.0438895</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= 25200 NPrTT= 126923 LenC2= 18844 LenP2D= 56934.</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= 348 RedAO= T EigKep= 1.25D-04 NBF= 348</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</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= 312 312 312 312 312 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1897.70459637818</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1897.83080278707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126206408893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.01173740902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180934621945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.01536598085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003628571836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04287711826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027511137410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04787712106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005000002793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04804068340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163562338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04811948878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078805383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04812207397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002585189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04805180757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000070266402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04807772155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025913982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04807516145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002560094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04807811198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002950532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04807818069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04807818232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04807818262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04807818269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04807818271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-1898.04807818</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.890144217089e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.644154694221e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.260079464350e+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=      386710 IEndB=      386710 NGot=   402653184 MDV=   402404567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402404567 LenY=   402283022</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652332 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= 630000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.59D-14 1.00D-09 XBig12= 1.41D+03 2.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.59D-14 1.00D-09 XBig12= 3.12D+02 3.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.59D-14 1.00D-09 XBig12= 1.69D+00 9.92D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.59D-14 1.00D-09 XBig12= 6.01D-04 3.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 4 Test12= 2.59D-14 1.00D-09 XBig12= 1.59D-07 2.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 2.59D-14 1.00D-09 XBig12= 1.77D-11 2.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.59D-14 1.00D-09 XBig12= 8.67D-15 4.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 741 with 153 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 370.89 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">513.260 -31.737 436.565 -4.408 -5.151 162.829</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">881.611 -71.524 923.325 -13.191 -21.329 305.018</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">PT11395.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T06:52:42.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-100.68928 -88.08434 -9.96549 -9.94062 -9.94044 -9.92939 -9.92477 -9.92262 -9.92213 -9.92160 -9.92122 -9.92098 -9.91973 -9.91793 -9.91569 -9.91565 -9.91372 -9.91371 -9.90956 -9.90953 -9.90895 -9.90894 -9.90872 -9.90840 -9.90781 -9.90756 -9.90689 -9.90585 -9.90443 -9.16788 -7.68477 -6.99366 -6.98011 -6.97978 -5.70851 -5.70389 -5.69312 -0.81150 -0.79395 -0.78633 -0.77962 -0.75825 -0.74118 -0.72688 -0.71950 -0.69542 -0.69158 -0.68457 -0.67736 -0.65767 -0.65516 -0.63474 -0.59675 -0.58332 -0.57145 -0.55857 -0.55617 -0.54993 -0.54046 -0.53720 -0.51718 -0.49764 -0.47478 -0.46567 -0.45571 -0.44599 -0.44336 -0.43327 -0.42966 -0.41711 -0.41537 -0.40373 -0.40253 -0.39055 -0.38802 -0.38472 -0.38321 -0.38153 -0.37602 -0.37427 -0.36829 -0.36144 -0.36095 -0.35331 -0.34860 -0.34465 -0.33931 -0.33673 -0.32568 -0.31641 -0.31334 -0.30906 -0.30311 -0.30159 -0.29244 -0.28700 -0.28171 -0.27679 -0.26018 -0.25605 -0.25442 -0.24321 -0.23740 -0.22665 -0.22582 -0.20287 -0.19642 -0.18028</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="240">-0.09058 -0.06843 -0.06427 -0.04736 -0.03976 -0.03352 -0.02495 -0.01252 -0.00437 0.01867 0.04199 0.06097 0.07040 0.08143 0.08862 0.09088 0.09746 0.09970 0.11023 0.11230 0.11481 0.12190 0.12699 0.12861 0.13406 0.13479 0.13566 0.13923 0.14561 0.14671 0.14772 0.15175 0.15833 0.15960 0.17067 0.17321 0.18103 0.19199 0.19372 0.20000 0.20195 0.20478 0.20807 0.21350 0.21754 0.22038 0.22520 0.22999 0.23661 0.24327 0.24870 0.24930 0.25550 0.25776 0.26198 0.26807 0.27111 0.27458 0.27769 0.28095 0.29049 0.29495 0.29588 0.30010 0.30018 0.30283 0.31012 0.31516 0.31727 0.32141 0.32739 0.33231 0.33614 0.33729 0.34459 0.34610 0.34916 0.34927 0.35459 0.35674 0.35982 0.36653 0.37260 0.37406 0.37467 0.37848 0.38193 0.38501 0.38665 0.39007 0.39129 0.39577 0.40153 0.40349 0.40535 0.40570 0.41736 0.41992 0.42136 0.42969 0.43672 0.43735 0.44286 0.45211 0.45585 0.45937 0.47070 0.48051 0.48674 0.49344 0.49493 0.51094 0.51551 0.52091 0.52429 0.54073 0.54502 0.55151 0.56759 0.56954 0.57205 0.58071 0.58312 0.59347 0.60588 0.60918 0.61184 0.61326 0.62711 0.62918 0.63357 0.63784 0.64362 0.65601 0.66636 0.67112 0.67810 0.69176 0.69598 0.69812 0.70214 0.71021 0.71711 0.73183 0.75266 0.77034 0.77634 0.78417 0.79935 0.81395 0.82603 0.84409 0.86264 0.88369 0.89169 0.89416 0.90694 0.91162 0.93461 0.94663 0.95026 0.95795 0.96141 0.96757 0.97497 0.98387 0.99037 0.99371 1.01114 1.01627 1.02504 1.02947 1.03531 1.04005 1.05127 1.05917 1.08722 1.09365 1.12527 1.12782 1.14457 1.15568 1.17019 1.17258 1.19604 1.20837 1.21916 1.22013 1.22612 1.25076 1.25867 1.27667 1.27945 1.31352 1.32154 1.33158 1.34926 1.39132 1.42469 1.46148 1.48715 1.48932 1.51070 5.14705 5.15146 5.25704 5.89931 5.90277 5.92268 7.35029 8.65687 22.26266 22.41032 22.43885 22.47529 22.48272 22.53310 22.54996 22.56849 22.57309 22.57675 22.59169 22.60157 22.62217 22.64615 22.65667 22.67930 22.68435 22.69538 22.70222 22.72036 22.75365 22.77018 22.77601 22.78414 22.79128 22.81068 22.83828 191.58390 217.52699</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">Cl S C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.070380 0.155028 0.245524 0.040955 0.309816 0.187129 0.498580 0.123167 -0.797015 0.243558 0.430262 -0.431634 -0.510886 -0.374341 -0.480335 -0.345132 -0.386469 -0.382730 -0.443482 -0.261100 0.475719 -0.250325 -0.374521 -0.374419 -0.262527 -0.251221 -0.819915 -0.563105 -0.550828 0.232369 0.262781 0.234189 0.259906 0.247630 0.221588 0.256598 0.256596 0.241967 0.227933 0.229574 0.237806 0.237257 0.227737 0.229719 0.267000 0.266311 0.272519 0.263640 0.273683 0.273825</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl S C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.070380 0.155028 0.245524 0.040955 0.309816 0.187129 0.498580 0.123167 -0.564646 0.243558 0.430262 -0.168854 -0.276697 -0.114435 -0.232706 -0.123544 -0.129871 -0.126134 -0.201515 -0.033167 0.475719 -0.020751 -0.136715 -0.137162 -0.034790 -0.021502 -0.286604 -0.026946 -0.003319</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.17304323e-01 4.54657241e-01 1.47464108e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.13260393e+02 -3.17368527e+01 4.36565421e+02 -4.40769063e+00 -5.15121042e+00 1.62829266e+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">-20.4004 -1.5759 0.0022 0.0025 0.0029 2.4016 5.3151 11.0572 15.8849</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="144">-20.3706 10.9894 15.8592 22.1722 36.6897 47.9270 52.6674 67.4462 76.8479 87.8519 111.8100 139.8900 141.7342 174.6306 180.0670 226.2936 232.6682 247.4616 282.3050 285.4120 302.3360 326.3485 348.7658 359.8877 370.6298 401.6882 419.3464 442.7857 448.1989 494.8875 517.3975 524.0907 532.7911 556.8815 570.0534 582.7497 597.9343 614.2723 642.9106 645.6404 645.9883 652.2693 656.4703 707.9775 710.5730 746.2625 754.3285 758.6167 761.7687 783.8448 785.5820 789.9609 812.9658 814.8557 836.7961 850.2116 856.6865 860.0545 870.4435 877.7139 889.2737 893.1582 921.6724 934.0451 956.9858 959.6585 966.3968 971.7454 979.7318 981.5123 987.0747 992.7457 995.9884 1015.4190 1026.4702 1042.1094 1068.5869 1092.9688 1099.1174 1104.9378 1126.1278 1135.0991 1160.5806 1174.1515 1178.6377 1191.9046 1198.2007 1213.4627 1220.0656 1224.7328 1236.5320 1252.1657 1254.1094 1263.7023 1267.0954 1281.4273 1298.4652 1304.8537 1326.7182 1351.9825 1360.4386 1373.3508 1394.4112 1403.0544 1406.5156 1415.5716 1434.9667 1439.7073 1456.5746 1457.1827 1461.3367 1463.2963 1482.3617 1503.7147 1509.7514 1543.0684 1567.5609 1569.7054 1588.7338 1616.6051 1618.5271 1622.0848 1630.4068 3015.6678 3026.6506 3065.4262 3087.8999 3099.9447 3120.5556 3122.4992 3124.2934 3125.6446 3126.0689 3132.4320 3133.2242 3140.1477 3146.5899 3151.2392 3151.7009 3152.1728 3152.6284 3163.2981 3165.1032 3165.6780</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">2.0605 6.9150 8.1366 5.9074 4.6033 4.0310 8.0084 4.6686 4.1068 8.7928 4.3691 4.7176 5.1799 4.2496 5.7021 5.5796 4.1608 6.6101 7.4894 4.6596 3.1366 6.4060 2.8841 5.6618 6.1189 2.8634 3.0917 3.4355 4.5766 4.9784 3.5213 5.1963 3.4698 6.2071 2.8497 5.7624 5.6919 4.9916 9.2966 6.0364 5.8902 5.0160 4.6507 3.2344 5.2460 4.2932 4.7470 1.3242 1.3236 1.2777 2.6518 3.0116 1.9676 3.6417 5.2989 1.6354 1.4170 1.8870 1.5032 4.2326 1.7735 1.4760 5.3464 2.2371 1.3892 1.3207 1.4065 1.4244 1.4782 4.0572 1.3350 1.3357 1.3601 2.8581 2.2388 2.1859 4.4062 1.2488 2.3554 1.0737 2.0810 1.1266 1.3852 1.1187 1.1002 1.1724 1.7957 1.1480 1.7650 2.4731 1.8030 1.6813 1.2609 1.1980 1.7502 2.0517 1.2147 1.3402 2.4541 3.5173 3.7751 3.8741 4.8823 3.0454 2.7836 2.3503 3.6934 4.3110 2.6782 1.1058 1.0955 1.1057 2.7239 3.2433 3.2517 6.5668 7.1637 7.0358 5.7077 6.2402 6.4035 6.3961 6.6359 1.0567 1.0566 1.0564 1.1091 1.1090 1.0864 1.0863 1.0878 1.0880 1.0881 1.0890 1.0887 1.0911 1.0961 1.0940 1.0935 1.1122 1.0970 1.0954 1.0997 1.0992</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0005 0.0005 0.0012 0.0017 0.0037 0.0055 0.0131 0.0125 0.0143 0.0400 0.0322 0.0544 0.0613 0.0764 0.1089 0.1683 0.1327 0.2385 0.3517 0.2236 0.1689 0.4020 0.2067 0.4321 0.4952 0.2722 0.3203 0.3968 0.5417 0.7184 0.5554 0.8409 0.5803 1.1341 0.5456 1.1530 1.1990 1.1097 2.2640 1.4826 1.4482 1.2574 1.1809 0.9552 1.5606 1.4087 1.5914 0.4490 0.4525 0.4625 0.9642 1.1073 0.7662 1.4247 2.1861 0.6965 0.6127 0.8224 0.6710 1.9211 0.8263 0.6937 2.6759 1.1499 0.7496 0.7166 0.7739 0.7925 0.8360 2.3028 0.7663 0.7756 0.7949 1.7363 1.3898 1.3987 2.9644 0.8789 1.6765 0.7724 1.5549 0.8552 1.0993 0.9087 0.9005 0.9813 1.5190 0.9959 1.5479 2.1856 1.6243 1.5531 1.1684 1.1272 1.6556 1.9850 1.2067 1.3445 2.5451 3.7879 4.1166 4.3051 5.5932 3.5322 3.2445 2.7748 4.4808 5.2647 3.3478 1.3834 1.3784 1.3949 3.5266 4.3208 4.3669 9.2125 10.3714 10.2141 8.4881 9.6085 9.8834 9.9155 10.3931 5.6619 5.7027 5.8484 6.2309 6.2790 6.2329 6.2401 6.2560 6.2628 6.2648 6.2957 6.2972 6.3390 6.3942 6.4005 6.3996 6.5109 6.4239 6.4582 6.4907 6.4903</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="144">0.5539 0.2803 0.0438 0.1221 0.4155 0.2549 0.5303 0.8460 0.3649 1.7045 5.0259 0.6709 0.2554 1.0442 0.0242 7.1550 0.7290 0.2671 3.9350 0.1652 0.9205 1.9669 1.3857 1.9569 0.1492 0.1008 5.9119 2.4393 3.2842 3.7528 0.2351 2.8149 14.4391 4.6993 3.0091 2.1976 2.2208 0.9354 79.8753 1.8440 6.2407 4.5971 30.7108 6.7908 8.4746 2.5305 2.0872 13.8317 97.1302 10.5909 9.8392 10.5430 1.2058 1.5454 1.5921 22.5764 7.0661 37.1627 16.2365 6.9235 5.3324 0.3422 6.9117 13.9633 3.7744 0.1666 0.8054 5.6265 1.1498 2.1791 0.1866 0.3752 1.0578 12.4249 10.2529 8.5537 21.1488 3.8593 2.6553 2.8314 0.0204 5.1609 1.3212 4.9348 1.7915 0.8821 1.4638 25.0805 0.1794 6.1874 5.9904 6.8932 12.3365 0.8889 2.2922 2.1954 9.1887 0.7453 1.9425 10.6427 2.7552 6.6470 6.7802 4.8272 3.0505 7.4909 1.2174 4.2825 1.6658 6.6394 9.1087 1.9489 3.0088 40.5322 8.3360 1.3852 1.8510 0.3849 1.7021 0.7681 3.4221 0.1340 0.2096 29.3686 11.6103 13.0744 12.5469 4.7637 1.5395 1.0669 2.2814 5.1928 28.5701 4.8287 14.1970 6.2551 19.6670 8.3379 43.9429 13.5602 3.1423 24.6423 59.7252 18.0342</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
