<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000175048</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</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="4.1657"
                        y3="-3.4139"
                        z3="-0.2158"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.9272"
                        y3="2.7834"
                        z3="-0.2013"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-10.0864"
                        y3="-0.7059"
                        z3="-0.3935"/>
                  <atom elementType="S"
                        id="a4"
                        x3="7.4022"
                        y3="0.8225"
                        z3="-0.8998"/>
                  <atom elementType="S"
                        id="a5"
                        x3="-1.4864"
                        y3="2.4220"
                        z3="0.7034"/>
                  <atom elementType="O" id="a6" x3="1.1282" y3="0.2878" z3="1.8674"/>
                  <atom elementType="O" id="a7" x3="7.9768" y3="1.4269" z3="0.5045"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.3451"
                        y3="1.8087"
                        z3="-0.2919"/>
                  <atom elementType="O"
                        id="a9"
                        x3="8.2369"
                        y3="-0.3151"
                        z3="-1.2498"/>
                  <atom elementType="O"
                        id="a10"
                        x3="7.2158"
                        y3="1.9250"
                        z3="-1.8275"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-1.7281"
                        y3="3.7930"
                        z3="0.2823"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.1046"
                        y3="2.1198"
                        z3="2.0728"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-7.7980"
                        y3="0.9372"
                        z3="-1.5443"/>
                  <atom elementType="N"
                        id="a14"
                        x3="2.0269"
                        y3="-1.3438"
                        z3="0.4002"/>
                  <atom elementType="N"
                        id="a15"
                        x3="1.6083"
                        y3="-2.5288"
                        z3="-0.1658"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-1.2076"
                        y3="-1.0181"
                        z3="0.5590"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-1.9814"
                        y3="-0.4953"
                        z3="1.3945"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-6.4245"
                        y3="-0.6503"
                        z3="-0.4798"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.0975"
                        y3="-1.7035"
                        z3="1.1966"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.4099"
                        y3="-2.7559"
                        z3="0.2702"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.0675"
                        y3="-0.7584"
                        z3="1.2435"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.2850"
                        y3="-0.8496"
                        z3="0.0953"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.3954"
                        y3="-3.9535"
                        z3="-0.0991"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.3592"
                        y3="-1.6971"
                        z3="-0.2076"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.4877"
                        y3="0.5366"
                        z3="0.0900"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.8051"
                        y3="0.2143"
                        z3="-0.5125"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.7421"
                        y3="1.0663"
                        z3="-0.2125"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.6137"
                        y3="-1.1674"
                        z3="-0.5101"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.0371"
                        y3="0.1561"
                        z3="0.7347"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.9318"
                        y3="1.4948"
                        z3="0.3651"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.1978"
                        y3="-0.5610"
                        z3="0.4551"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.2598"
                        y3="0.0644"
                        z3="-0.1982"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.9939"
                        y3="2.1201"
                        z3="-0.2883"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.1578"
                        y3="1.4048"
                        z3="-0.5698"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-7.5848"
                        y3="-0.1963"
                        z3="-1.1220"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-8.6401"
                        y3="-1.2699"
                        z3="-1.2450"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.3147"
                        y3="-2.1266"
                        z3="2.1819"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.2916"
                        y3="-3.6396"
                        z3="-0.6402"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.1898"
                        y3="-4.6245"
                        z3="-0.7332"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.6920"
                        y3="-4.4845"
                        z3="0.8090"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.6689"
                        y3="1.2237"
                        z3="0.2856"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.4291"
                        y3="-1.8483"
                        z3="-0.7383"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.2737"
                        y3="-1.6061"
                        z3="0.7476"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.9451"
                        y3="3.1613"
                        z3="-0.5932"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.9346"
                        y3="1.9573"
                        z3="-1.0794"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.4142"
                        y3="-1.6220"
                        z3="-0.1779"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.0781"
                        y3="0.7737"
                        z3="1.2363"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.5363"
                        y3="1.8895"
                        z3="-1.2560"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.8814"
                        y3="-1.4210"
                        z3="-2.3007"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.3300"
                        y3="-2.2217"
                        z3="-0.8074"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a8 a48" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
               </bondArray>
               <formula concise="C 18 H 14 Cl 3 N 5 O 8 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">584.7103000000002</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/C18H14Cl3N5O8S2/c1-8-17(18(28)26(25-8)13-5-11(21)15(6-10(13)20)36(32,33)34)24-23-12-4-9(22-16(27)7-19)2-3-14(12)35(29,30)31/h2-6,17,22,29,32H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,34,33,31,25,28,36,20,32,24,27,29,22,30,26,35,19,21,3,1,2,18,17,16,15,14,13,6,8,11,12,7,9,10,5,4/E:(30,31)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,23.2,24.2,25.2,27.1,28.1,30.1,31.1,33.1,34.1/rA:50ClClClSSO1OOO1O1O1O1O1NN2N2N2NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s4;s4;s5;s5;;;s14;;s16;;s16;s15s19;s6s14s19;s14;s20;s1s22;s22;s4;s2s25s26;s24s26;s17;s5s29;s29;s18s31;s30;s32s33;s13s18;s3s35;s19;s23;s23;s23;s25;s28;s31;s33;s34;s18;s7;s8;s36;s36;/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-16516.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=000175048.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000175048</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 35 35 32 32 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 3 4 4 4 4 5 5 5 5 6 7 8 13 14 14 14 15 16 16 17 18 18 18 19 19 19 20 22 22 23 23 23 24 25 25 26 26 28 29 29 30 31 31 32 33 33 34 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">24 27 36 7 9 10 26 8 11 12 30 21 47 48 35 15 21 22 20 17 19 29 32 35 46 20 21 37 23 24 25 38 39 40 28 27 41 27 28 42 30 31 33 32 43 34 34 44 45 36 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.7277 1.7271 1.7706 1.6333 1.4537 1.4529 1.7523 1.6338 1.4544 1.4534 1.7502 1.2196 0.9861 0.9862 1.2283 1.3783 1.4051 1.3856 1.2953 1.2531 1.4521 1.405 1.3952 1.4017 1.0176 1.491 1.5009 1.0941 1.4897 1.4014 1.401 1.0929 1.0931 1.093 1.3949 1.3949 1.0866 1.3949 1.3949 1.0865 1.3928 1.3927 1.395 1.3949 1.0879 1.3947 1.3948 1.086 1.0809 1.5104 1.0934 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">7 7 7 9 9 10 8 8 8 11 11 12 4 5 15 15 21 14 17 16 32 32 35 16 16 16 20 20 21 15 15 19 6 6 14 14 14 24 20 20 20 38 38 39 1 1 22 22 22 27 4 4 27 2 2 25 24 24 26 17 17 30 5 5 29 29 29 32 18 18 31 30 30 34 32 32 33 13 13 18 3 3 3 35 35 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">4 4 4 4 4 4 5 5 5 5 5 5 7 8 14 14 14 15 16 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">9 10 26 10 26 26 11 12 30 12 30 30 47 48 21 22 22 20 19 29 35 46 46 20 21 37 21 37 37 19 23 23 14 19 19 24 25 25 38 39 40 39 40 40 22 28 28 27 41 41 27 28 28 25 26 26 26 42 42 30 31 31 29 33 33 32 43 43 31 34 34 34 44 44 33 45 45 18 36 36 35 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">107.1329 108.2603 105.0138 120.9138 107.7535 106.7127 107.0709 108.2055 105.0865 120.8272 107.8284 106.7927 115.4091 115.4266 113.408 119.4732 127.1153 107.067 112.1013 110.1396 128.1384 114.8869 116.9744 108.6924 108.0529 115.2263 101.5206 110.7409 111.683 113.5921 123.8932 122.5131 129.0813 126.4967 104.4121 121.8593 119.0192 119.1215 109.5798 110.3594 109.3479 109.154 109.1694 109.2104 121.0722 118.4916 120.4361 120.4439 121.061 118.4605 122.0107 117.9849 120.0044 118.199 121.8009 120.0001 119.9941 118.8475 121.1582 120.8922 118.8002 120.3075 121.3547 118.8053 119.84 119.8469 119.9208 120.2323 120.0275 119.9726 119.9998 119.9982 121.8055 118.1962 120.0075 124.3538 115.6386 126.8774 120.443 112.6706 107.7664 109.1524 108.466 109.3317 112.8496 109.2066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="116">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">9 10 26 7 7 9 9 10 10 11 12 30 8 8 11 11 12 12 21 22 15 15 22 22 15 15 21 21 14 14 19 17 17 17 16 16 35 35 46 46 32 32 46 46 16 16 21 21 37 37 16 16 20 20 37 37 15 15 15 19 19 19 14 14 25 25 14 14 24 24 1 1 22 22 22 22 41 41 4 4 28 28 4 4 27 27 17 17 31 31 17 17 30 30 5 5 29 29 29 29 43 43 18 18 31 31 30 30 44 44 13 13 13 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 16 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">7 7 7 26 26 26 26 26 26 8 8 8 30 30 30 30 30 30 15 15 21 21 21 21 22 22 22 22 20 20 17 19 19 19 29 29 32 32 32 32 35 35 35 35 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 27 27 27 27 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 32 32 32 32 34 34 34 34 34 34 34 34 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">47 47 47 27 28 27 28 27 28 48 48 48 29 33 29 33 29 33 20 20 6 19 6 19 24 25 24 25 19 23 29 20 21 37 30 31 31 34 31 34 13 36 13 36 15 23 15 23 15 23 6 14 6 14 6 14 38 39 40 38 39 40 1 28 1 28 27 41 27 41 26 42 26 42 2 26 2 26 2 25 2 25 24 42 24 42 5 33 5 33 32 43 32 43 34 44 34 44 18 34 18 34 33 45 33 45 32 45 32 45 3 49 50 3 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">-52.5348 175.5657 61.8612 69.9966 -110.0055 -176.0417 3.9561 -44.7905 135.2074 -53.0866 175.207 61.4006 70.0179 -110.0 -176.0241 3.958 -44.7751 135.207 -0.1435 -179.5077 -178.8188 0.085 0.487 179.3908 -30.7311 149.2694 150.0006 -29.9989 0.1417 -179.4032 179.9462 155.4507 -95.157 30.5138 -90.0439 90.0069 179.9827 0.0035 -0.2336 179.7871 -1.1024 -179.9998 179.1178 0.2204 113.6668 -66.7812 -0.089 179.463 -118.7995 60.7525 64.7077 -114.2338 178.9407 -0.0008 -63.0259 118.0326 -116.9762 3.2518 123.4023 63.5184 -176.2536 -56.1031 0.0028 -179.9866 -179.9977 0.0128 179.9878 -2.1863 -0.0117 177.8143 -179.9951 -0.1641 -0.0054 179.8256 -179.9665 0.003 2.1518 -177.8786 -0.0292 -179.9976 179.973 0.0046 179.9987 0.1717 -0.0034 -179.8304 0.027 -179.9549 179.9754 -0.0065 179.9523 0.0156 0.0028 -179.9339 -179.9741 0.1885 0.0082 -179.8292 -179.9801 -0.0009 -0.0436 179.9356 179.9819 -0.1491 0.0027 179.8717 -0.0063 -179.8864 179.8369 -0.0432 -58.8242 59.6983 -178.5563 120.1528 -121.3247 0.4208</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">264</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= 34980 NPrTT= 175138 LenC2= 23102 LenP2D= 66565.</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= 428 RedAO= T EigKep= 3.05D-04 NBF= 428</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 428 1.00D-06 EigRej= -1.00D+00 NBFU= 428</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 35 out of a maximum of 264</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">0.00107 0.00253 0.00273 0.00563 0.00985 0.00999 0.01131 0.01184 0.01335 0.01450 0.01529 0.01700 0.01712 0.01729 0.01758 0.01875 0.01932 0.02015 0.02021 0.02069 0.02098 0.02135 0.02153 0.02155 0.02158 0.02164 0.02167 0.02168 0.02183 0.02194 0.02221 0.02241 0.02685 0.03086 0.03559 0.06127 0.06617 0.06831 0.06961 0.07291 0.07484 0.07610 0.08189 0.09801 0.10590 0.10901 0.12103 0.13048 0.13423 0.14073 0.15203 0.15802 0.15939 0.15966 0.15988 0.15993 0.16000 0.16010 0.16035 0.16084 0.16131 0.16247 0.16331 0.17454 0.18022 0.18693 0.20123 0.21076 0.22379 0.22690 0.22781 0.23254 0.23395 0.23727 0.24026 0.24208 0.24607 0.24686 0.24780 0.24938 0.24974 0.24997 0.25012 0.25323 0.25525 0.26181 0.26262 0.27169 0.27881 0.28939 0.29934 0.30711 0.31626 0.31856 0.32255 0.32735 0.32873 0.33526 0.33752 0.34357 0.34453 0.34467 0.34496 0.34533 0.34734 0.35060 0.35214 0.35277 0.35587 0.35922 0.37467 0.38459 0.39509 0.41900 0.42146 0.42294 0.42653 0.43173 0.43932 0.44718 0.44911 0.45451 0.46022 0.46313 0.46402 0.46465 0.46531 0.46639 0.46918 0.47353 0.48038 0.48617 0.50072 0.50221 0.51588 0.60588 0.66086 0.84263 0.89691 0.91365 0.93160 0.93796 0.94194 0.99522</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.60148363D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00107730 0.00000108 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000092 0.00000046 0.00000046</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000165 0.000033 0.006302 0.001078</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">-7.436787e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 3 4 4 4 4 5 5 5 5 6 7 8 13 14 14 14 15 16 16 17 18 18 18 19 19 19 20 22 22 23 23 23 24 25 25 26 26 28 29 29 30 31 31 32 33 33 34 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">24 27 36 7 9 10 26 8 11 12 30 21 47 48 35 15 21 22 20 17 19 29 32 35 46 20 21 37 23 24 25 38 39 40 28 27 41 27 28 42 30 31 33 32 43 34 34 44 45 36 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.804 1.8013 1.8938 1.8494 1.6151 1.6153 1.8877 1.8626 1.625 1.6171 1.9062 1.2467 1.0017 1.0058 1.2657 1.4435 1.406 1.4187 1.3194 1.2951 1.472 1.4406 1.4165 1.3843 1.0281 1.5233 1.571 1.1082 1.4941 1.4185 1.417 1.107 1.1014 1.1058 1.4045 1.4055 1.0944 1.4077 1.4046 1.0949 1.4208 1.4093 1.4028 1.4183 1.0959 1.4214 1.4105 1.095 1.0911 1.5316 1.0998 1.0996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">7 7 7 9 9 10 8 8 8 11 11 12 4 5 15 15 21 14 17 16 32 32 35 16 16 16 20 20 21 15 15 19 6 6 14 14 14 24 20 20 20 38 38 39 1 1 22 22 22 27 4 4 27 2 2 25 24 24 26 17 17 30 5 5 29 29 29 32 18 18 31 30 30 34 32 32 33 13 13 18 3 3 3 35 35 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">4 4 4 4 4 4 5 5 5 5 5 5 7 8 14 14 14 15 16 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">9 10 26 10 26 26 11 12 30 12 30 30 47 48 21 22 22 20 19 29 35 46 46 20 21 37 21 37 37 19 23 23 14 19 19 24 25 25 38 39 40 39 40 40 22 28 28 27 41 41 27 28 28 25 26 26 26 42 42 30 31 31 29 33 33 32 43 43 31 34 34 34 44 44 33 45 45 18 36 36 35 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">109.2686 108.6063 96.1575 119.666 106.75 113.8087 103.1648 111.676 103.2611 116.5857 105.3599 115.2883 106.8925 102.9037 113.8261 119.8134 125.7403 107.1633 114.4123 110.5696 127.7823 117.1182 115.0995 111.003 108.3548 111.9965 101.7676 114.7414 108.275 113.2773 122.2103 124.3853 128.1301 127.8848 103.9641 122.2987 118.0665 119.6349 108.9721 110.4448 111.5453 108.9095 107.7898 109.1062 121.085 118.4156 120.4608 120.2638 119.1578 120.5631 123.4733 114.4867 122.0399 118.4462 122.7029 118.8436 118.7323 121.5598 119.6977 125.8933 115.7817 118.3006 124.9926 113.5883 121.3646 121.0157 117.1834 121.8002 117.2943 123.0154 119.6893 120.0512 119.522 120.4171 119.554 119.831 120.6113 125.7304 117.092 117.1774 115.357 106.1828 106.2162 109.4481 109.4075 110.1053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">9 10 26 7 7 9 9 10 10 11 12 30 8 8 11 11 12 12 21 22 15 15 22 22 15 15 21 21 14 14 19 17 17 17 16 16 35 35 46 46 32 32 46 46 16 16 21 21 37 37 16 16 20 20 37 37 15 15 15 19 19 19 14 14 25 25 14 14 24 24 1 1 22 22 22 22 41 41 4 4 28 28 4 4 27 27 17 17 31 31 17 17 30 30 5 5 29 29 29 29 43 43 18 18 31 31 30 30 44 44 13 13 13 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 16 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">7 7 7 26 26 26 26 26 26 8 8 8 30 30 30 30 30 30 15 15 21 21 21 21 22 22 22 22 20 20 17 19 19 19 29 29 32 32 32 32 35 35 35 35 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 27 27 27 27 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 32 32 32 32 34 34 34 34 34 34 34 34 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">47 47 47 27 28 27 28 27 28 48 48 48 29 33 29 33 29 33 20 20 6 19 6 19 24 25 24 25 19 23 29 20 21 37 30 31 31 34 31 34 13 36 13 36 15 23 15 23 15 23 6 14 6 14 6 14 38 39 40 38 39 40 1 28 1 28 27 41 27 41 26 42 26 42 2 26 2 26 2 25 2 25 24 42 24 42 5 33 5 33 32 43 32 43 34 44 34 44 18 34 18 34 33 45 33 45 32 45 32 45 3 49 50 3 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">97.6705 -34.4676 -152.1609 67.9817 -112.1446 -179.7411 0.1326 -45.4945 134.3792 17.8529 -108.1308 127.4015 75.7863 -106.8791 -176.3113 1.0233 -46.2893 131.0453 0.204 -171.2799 178.4876 0.0671 -10.6206 170.9589 -56.5558 123.4767 133.0517 -46.9159 -0.4009 175.6668 171.922 155.3141 -93.7364 25.6272 -16.2857 165.5522 -179.4617 0.9192 0.57 -179.0492 0.0808 -179.8185 -179.9503 0.1504 115.5504 -60.4179 0.4293 -175.5389 -116.2299 67.8018 64.248 -117.3262 -178.6966 -0.2708 -57.4306 120.9952 -113.8041 5.7921 127.3091 61.818 -178.5857 -57.0687 -3.3255 178.967 176.6415 -1.066 179.7686 -1.6457 -0.1998 178.3859 -176.7301 2.1023 1.0377 179.8701 -179.5078 1.4457 1.9266 -177.12 -0.6315 178.3723 179.5041 -1.4922 -179.6253 1.52 0.2505 -178.6043 -2.5766 -179.7157 175.5438 -1.5953 -179.8428 -0.1276 1.8481 -178.4367 -177.0194 1.8475 0.4234 179.2903 179.4221 -0.9455 -0.2798 179.3526 179.3453 0.0409 -0.2651 -179.5695 0.5203 179.8191 -178.3364 0.9624 179.0381 -61.3305 59.3937 -1.0537 118.5777</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.1657"
                                 y3="-3.4139"
                                 z3="-0.2158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.9272"
                                 y3="2.7834"
                                 z3="-0.2013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-10.0864"
                                 y3="-0.7059"
                                 z3="-0.3935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="7.4022"
                                 y3="0.8225"
                                 z3="-0.8998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="-1.4864"
                                 y3="2.4220"
                                 z3="0.7034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="1.1282" y3="0.2878" z3="1.8674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="7.9768" y3="1.4269" z3="0.5045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.3451"
                                 y3="1.8087"
                                 z3="-0.2919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="8.2369"
                                 y3="-0.3151"
                                 z3="-1.2498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="7.2158"
                                 y3="1.9250"
                                 z3="-1.8275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.7281"
                                 y3="3.7930"
                                 z3="0.2823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.1046"
                                 y3="2.1198"
                                 z3="2.0728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-7.7980"
                                 y3="0.9372"
                                 z3="-1.5443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="2.0269"
                                 y3="-1.3438"
                                 z3="0.4002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="1.6083"
                                 y3="-2.5288"
                                 z3="-0.1658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-1.2076"
                                 y3="-1.0181"
                                 z3="0.5590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-1.9814"
                                 y3="-0.4953"
                                 z3="1.3945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-6.4245"
                                 y3="-0.6503"
                                 z3="-0.4798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.0975"
                                 y3="-1.7035"
                                 z3="1.1966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.4099"
                                 y3="-2.7559"
                                 z3="0.2702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.0675"
                                 y3="-0.7584"
                                 z3="1.2435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.2850"
                                 y3="-0.8496"
                                 z3="0.0953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.3954"
                                 y3="-3.9535"
                                 z3="-0.0991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.3592"
                                 y3="-1.6971"
                                 z3="-0.2076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.4877"
                                 y3="0.5366"
                                 z3="0.0900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.8051"
                                 y3="0.2143"
                                 z3="-0.5125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.7421"
                                 y3="1.0663"
                                 z3="-0.2125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.6137"
                                 y3="-1.1674"
                                 z3="-0.5101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.0371"
                                 y3="0.1561"
                                 z3="0.7347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.9318"
                                 y3="1.4948"
                                 z3="0.3651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.1978"
                                 y3="-0.5610"
                                 z3="0.4551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.2598"
                                 y3="0.0644"
                                 z3="-0.1982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.9939"
                                 y3="2.1201"
                                 z3="-0.2883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.1578"
                                 y3="1.4048"
                                 z3="-0.5698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-7.5848"
                                 y3="-0.1963"
                                 z3="-1.1220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-8.6401"
                                 y3="-1.2699"
                                 z3="-1.2450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.3147"
                                 y3="-2.1266"
                                 z3="2.1819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.2916"
                                 y3="-3.6396"
                                 z3="-0.6402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.1898"
                                 y3="-4.6245"
                                 z3="-0.7332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.6920"
                                 y3="-4.4845"
                                 z3="0.8090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.6689"
                                 y3="1.2237"
                                 z3="0.2856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.4291"
                                 y3="-1.8483"
                                 z3="-0.7383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.2737"
                                 y3="-1.6061"
                                 z3="0.7476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.9451"
                                 y3="3.1613"
                                 z3="-0.5932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.9346"
                                 y3="1.9573"
                                 z3="-1.0794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.4142"
                                 y3="-1.6220"
                                 z3="-0.1779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.0781"
                                 y3="0.7737"
                                 z3="1.2363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.5363"
                                 y3="1.8895"
                                 z3="-1.2560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.8814"
                                 y3="-1.4210"
                                 z3="-2.3007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.3300"
                                 y3="-2.2217"
                                 z3="-0.8074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a43" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a44" order="S"/>
                           <bond atomRefs2="a34 a45" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a49" order="S"/>
                           <bond atomRefs2="a36 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 Cl 3 N 5 O 8 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">584.7103000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14Cl3N5O8S2/c1-8-17(18(28)26(25-8)13-5-11(21)15(6-10(13)20)36(32,33)34)24-23-12-4-9(22-16(27)7-19)2-3-14(12)35(29,30)31/h2-6,17,22,29,32H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,34,33,31,25,28,36,20,32,24,27,29,22,30,26,35,19,21,3,1,2,18,17,16,15,14,13,6,8,11,12,7,9,10,5,4/E:(30,31)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,23.2,24.2,25.2,27.1,28.1,30.1,31.1,33.1,34.1/rA:50ClClClSSO1OOO1O1O1O1O1NN2N2N2NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s4;s4;s5;s5;;;s14;;s16;;s16;s15s19;s6s14s19;s14;s20;s1s22;s22;s4;s2s25s26;s24s26;s17;s5s29;s29;s18s31;s30;s32s33;s13s18;s3s35;s19;s23;s23;s23;s25;s28;s31;s33;s34;s18;s7;s8;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.898644 16.558554 2.847135 9.108738 6.281094 3.829734 7.711207 2.424969 4.005377 9.970246 8.966869 14.519608 4.574939 4.902137 7.790469 8.781569 12.911896 6.808914 6.170217 5.819121 3.402595 7.170373 2.142193 3.876295 2.166721 3.408420 1.086544 9.787558 10.001013 10.770903 11.856665 11.161972 12.036083 14.116151 15.088806 7.354173 7.926386 6.829069 7.749436 4.962324 0.000000 8.684455 10.238393 5.991657 12.039048 4.898631 5.832781 12.622715 5.308043 12.734654 12.292616 5.987225 5.067710 4.913438 6.315619 6.023587 3.127664 2.628116 2.654431 4.201397 4.846242 5.430739 7.624417 4.611767 8.686061 8.078548 10.319104 9.452416 9.976720 2.152834 3.400380 1.087911 2.158124 3.877621 3.403336 4.055407 4.811334 4.242855 3.867044 5.588053 4.595382 7.511385 10.808168 0.000000 10.448003 8.888988 7.260212 11.589875 2.876272 6.328501 12.097305 3.857500 12.685330 11.296797 2.465894 4.032458 4.549291 7.546360 7.962422 5.127266 4.601934 4.548470 6.455516 7.397617 6.622966 8.296728 7.966485 9.628818 7.912163 10.186153 8.944350 10.493579 3.408667 2.173094 3.875346 3.387514 1.086022 2.134592 4.980012 6.488713 6.988767 7.300378 8.816784 8.426570 6.947775 11.521336 4.963247 0.000000 11.472212 10.928504 4.980014 13.386197 4.814645 7.832880 14.011321 5.646658 14.353545 13.171701 4.787344 5.769894 2.174625 8.744825 8.823554 5.820815 5.269081 2.720129 7.256264 8.018002 7.861316 9.708740 8.159735 10.957965 9.600293 11.881918 10.748829 11.977107 3.864038 3.364119 3.422426 2.194297 2.102061 1.080910 2.713479 4.214496 7.674477 7.285303 8.997123 8.517494 8.741945 12.940634 4.335244 2.375735 0.000000 10.730640 12.166982 3.790881 14.049542 6.435358 8.044774 14.726247 6.972566 14.748277 14.180243 7.175900 6.874487 3.214258 8.465445 8.073595 5.293052 4.836487 1.017571 6.465028 6.932162 7.664334 9.733741 6.455080 10.773703 10.137995 12.361037 11.475678 12.041071 3.924192 4.704934 2.537487 2.043770 4.457954 3.300552 2.072257 2.493453 6.559510 5.524985 7.275725 6.473905 9.529719 12.857512 2.332068 5.398971 3.722111 0.000000 5.911976 4.004218 18.297391 2.241014 9.720110 6.995391 0.986135 8.623046 2.718712 3.384660 10.304749 9.318460 16.118592 6.465284 7.398020 9.481219 10.140460 14.673043 8.542747 8.496630 7.176064 5.187561 9.794382 4.692538 4.737298 2.921944 3.648771 3.590411 11.143640 11.067831 12.372931 13.433558 12.242156 13.373456 15.869118 17.024434 8.930005 10.525671 9.759343 10.234545 5.510515 3.673300 12.588457 12.393750 14.251987 14.756900 0.000000 7.163580 5.635715 9.934003 8.017802 2.241761 3.884795 8.705529 0.986192 9.045957 7.773219 2.722144 3.384806 7.329548 4.446034 5.030827 3.492708 3.847172 6.459409 4.372350 4.980394 3.978825 4.891934 5.958097 6.158633 4.453609 6.600942 5.443166 6.908220 3.636147 2.919276 4.726457 5.173141 3.597863 4.697240 7.351862 8.697902 5.291250 5.614324 6.575161 6.701966 3.618443 7.921866 5.495616 3.698202 5.401613 6.931280 9.036839 0.000000 13.362084 14.586360 2.366602 16.497013 8.858854 10.976573 17.325663 9.345301 17.186146 16.448084 9.221030 9.599135 2.703147 11.237964 10.761915 8.199233 7.881715 3.153730 9.458743 9.732407 10.582108 12.413243 9.125393 13.407863 12.749207 14.885065 14.005249 14.607480 6.771760 7.141857 5.501831 4.443299 6.362138 4.984612 2.137848 1.093416 9.694324 8.079883 9.747109 9.280169 12.128183 15.395944 5.527865 6.948387 4.646301 3.260944 17.462867 9.038335 0.000000 12.566378 14.183502 2.356672 16.024288 8.407219 10.144441 16.761417 8.959269 16.682117 16.121651 8.997174 8.907894 3.287050 10.463956 9.963723 7.351482 6.937834 2.491496 8.488734 8.822270 9.729360 11.730548 8.152220 12.714195 12.168467 14.346502 13.492392 13.986662 6.003898 6.657904 4.628921 3.876017 6.158121 4.823983 2.180950 1.092510 8.555115 7.181746 8.852454 8.128472 11.577618 14.763984 4.387546 6.946216 4.824517 2.103854 16.804014 8.822979 1.781883 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1970382 0.0300562 0.0273347</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="276">-0.14255 -0.11042 -0.10608 -0.09712 -0.08173 -0.08060 -0.06599 -0.04631 -0.03960 -0.03090 -0.01432 -0.00732 -0.00267 0.00497 0.02020 0.02749 0.03025 0.03565 0.05155 0.05622 0.06148 0.06338 0.06462 0.06774 0.07958 0.08402 0.08972 0.09466 0.09634 0.10198 0.10503 0.11920 0.12155 0.12863 0.13093 0.13613 0.14217 0.15228 0.15523 0.15641 0.16655 0.16968 0.17255 0.18292 0.18729 0.19274 0.19446 0.20815 0.21455 0.21547 0.21746 0.22512 0.22856 0.23369 0.24371 0.24561 0.24952 0.25488 0.25995 0.26696 0.27212 0.27416 0.28146 0.28713 0.29192 0.29639 0.30005 0.30662 0.31230 0.31365 0.31716 0.31900 0.32282 0.32647 0.33113 0.33498 0.34190 0.34388 0.34592 0.34824 0.35170 0.35931 0.36086 0.36684 0.37329 0.37528 0.37884 0.37991 0.38723 0.39176 0.39550 0.39941 0.40497 0.41107 0.41417 0.42273 0.42627 0.43973 0.44273 0.45007 0.46114 0.47060 0.47675 0.47762 0.48105 0.48524 0.49524 0.49888 0.50539 0.51397 0.51628 0.52545 0.53523 0.54198 0.54770 0.55101 0.55682 0.56041 0.57132 0.57289 0.57871 0.58115 0.58830 0.59302 0.59788 0.60083 0.60494 0.60830 0.61098 0.61491 0.62124 0.62350 0.62995 0.63931 0.64814 0.66020 0.66392 0.67323 0.67833 0.68218 0.68875 0.70048 0.70330 0.71427 0.71792 0.72557 0.73089 0.73406 0.73705 0.74522 0.75393 0.75901 0.76629 0.77222 0.77957 0.79218 0.79699 0.80217 0.80398 0.81987 0.82363 0.83271 0.83576 0.83847 0.84465 0.85205 0.85346 0.86538 0.87377 0.87846 0.89862 0.90820 0.91758 0.92704 0.93441 0.93917 0.94579 0.95471 0.96425 0.97847 0.98295 0.98772 0.99543 1.01655 1.02345 1.03676 1.04761 1.06568 1.06964 1.07353 1.08330 1.08948 1.10208 1.10823 1.11128 1.13952 1.15731 1.17062 1.18267 1.19049 1.26251 1.27839 1.28679 1.29725 1.33357 1.36147 1.37026 1.38989 1.40434 1.41934 1.43863 1.44460 1.45765 1.48798 1.49376 1.52064 1.65276 1.69713 1.71095 1.76637 5.00814 5.01731 5.04272 5.04750 5.13831 5.15738 5.86155 5.86646 5.87288 5.87998 5.88557 5.88560 5.89172 5.91754 5.93956 7.30869 7.32141 8.64480 8.88555 8.90922 22.23605 22.26332 22.37161 22.40677 22.46106 22.50000 22.53137 22.54659 22.55713 22.57273 22.60875 22.62731 22.64011 22.64466 22.68469 22.69154 22.77206 22.77266 31.39933 31.45192 31.45671 31.49928 31.51591 41.39944 41.40047 41.49831 41.49903 41.50498 41.53042 41.53289 41.55253 191.56615 191.57690 217.52608 217.80317 217.83155</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="428">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="0.966028"
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                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a43" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a44" order="S"/>
                           <bond atomRefs2="a34 a45" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a49" order="S"/>
                           <bond atomRefs2="a36 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 Cl 3 N 5 O 8 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">584.7103000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14Cl3N5O8S2/c1-8-17(18(28)26(25-8)13-5-11(21)15(6-10(13)20)36(32,33)34)24-23-12-4-9(22-16(27)7-19)2-3-14(12)35(29,30)31/h2-6,17,22,29,32H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,34,33,31,25,28,36,20,32,24,27,29,22,30,26,35,19,21,3,1,2,18,17,16,15,14,13,6,8,11,12,7,9,10,5,4/E:(30,31)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,23.2,24.2,25.2,27.1,28.1,30.1,31.1,33.1,34.1/rA:50ClClClSSO1OOO1O1O1O1O1NN2N2N2NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s4;s4;s5;s5;;;s14;;s16;;s16;s15s19;s6s14s19;s14;s20;s1s22;s22;s4;s2s25s26;s24s26;s17;s5s29;s29;s18s31;s30;s32s33;s13s18;s3s35;s19;s23;s23;s23;s25;s28;s31;s33;s34;s18;s7;s8;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 6.429846 0.000000 14.083960 13.650365 0.000000 5.514547 3.422682 16.348999 0.000000 7.529122 6.283589 9.016595 8.805107 0.000000 4.968638 5.310145 9.658525 7.004512 4.530771 0.000000 6.290641 3.457703 16.057001 1.849418 9.283844 6.900266 0.000000 7.263430 7.376177 9.660177 9.374138 1.862563 5.315520 10.122093 0.000000 5.287093 4.985497 17.407310 1.615086 9.902625 7.845552 2.828468 10.249297 0.000000 6.742334 3.322326 16.810496 1.615260 8.888220 7.848894 2.817034 9.517531 2.792842 0.000000 8.739775 6.548739 9.654633 9.276158 1.624961 5.939544 9.817310 2.736470 10.482227 9.074810 0.000000 6.324421 4.858931 9.721462 7.328957 1.617091 3.276195 7.718826 2.882548 8.443852 7.538980 2.758164 0.000000 13.763709 12.083770 4.071288 15.139505 7.025331 9.381684 15.070888 7.856209 16.385941 15.223791 7.007772 8.110947 0.000000 3.128132 5.186515 11.303024 6.101794 4.547939 2.386575 6.609702 4.628723 6.682752 6.943735 5.893760 3.328787 10.681354 0.000000 3.184925 6.261689 11.582984 6.925893 4.663654 3.592483 7.699736 4.155570 7.331152 7.688057 5.994730 3.846116 10.914027 1.443495 0.000000 6.251929 7.141255 8.278638 9.063943 2.792273 3.092884 9.399848 2.882066 9.879760 9.623278 4.406563 2.749890 7.617426 3.346394 3.377992 0.000000 7.221354 7.803745 7.050322 9.926217 3.382198 3.383467 10.063911 3.794655 10.799485 10.510003 4.891040 3.488961 6.724933 4.339686 4.553804 1.295069 0.000000 12.023117 11.139775 3.013517 13.949919 6.128830 7.616395 13.840032 6.885166 15.074946 14.262497 6.655052 6.989638 2.358970 9.039013 9.293385 5.916650 4.830540 0.000000 4.962658 6.965890 9.272177 8.389814 3.927869 2.535291 8.742508 3.814806 9.022485 9.154511 5.536186 3.382840 8.992357 2.347481 2.376958 1.471968 2.328012 7.155070 0.000000 4.271878 7.152547 10.513182 8.148173 4.304399 3.624102 8.804752 3.619723 8.612881 8.881391 5.775249 3.840829 10.011214 2.224544 1.319415 2.468716 3.602723 8.307962 1.523326 0.000000 4.271142 5.597736 9.991281 7.021783 4.143309 1.246738 7.232966 4.520267 7.738017 7.846975 5.638788 3.005354 9.589474 1.405972 2.387493 2.467988 3.178468 7.833864 1.570961 2.400946 0.000000 2.812264 4.092676 12.390417 4.683179 5.229356 3.015739 5.257229 5.508378 5.312806 5.568536 6.336575 3.795557 11.588126 1.418723 2.476451 4.590861 5.542844 10.066359 3.734901 3.551724 2.513916 0.000000 5.212973 8.441255 10.693938 9.350271 4.843903 5.049919 10.150670 3.612581 9.723686 10.008954 6.188863 4.822857 10.177961 3.665813 2.464714 3.180430 4.220789 8.542133 2.669026 1.494115 3.858702 4.903653 0.000000 1.803984 4.627815 13.666810 4.109961 6.566481 4.182568 4.877628 6.656649 4.339124 5.233426 7.622472 5.178462 12.986539 2.485050 3.119003 5.822807 6.795554 11.418344 4.785107 4.347091 3.687212 1.418480 5.549700 0.000000 4.124209 2.762624 12.307244 4.200985 4.890466 3.161876 4.619259 5.577740 5.227059 4.825556 5.759602 3.324842 11.196411 2.431569 3.566117 4.900618 5.743612 9.867658 4.411208 4.484599 3.060260 1.417040 5.837306 2.451102 0.000000 4.070537 2.822523 14.659921 1.887719 7.173186 5.233435 2.780786 7.687350 2.815901 2.938424 7.843835 5.665980 13.572899 4.217053 5.099993 7.209494 8.093293 12.272459 6.503029 6.290200 5.154300 2.798941 7.539633 2.417075 2.421988 0.000000 4.629144 1.801342 13.497340 2.911452 6.007964 4.377483 3.366741 6.757846 4.146953 3.482405 6.633263 4.471281 12.263864 3.725635 4.773424 6.290553 7.103384 11.048461 5.807293 5.807356 4.421267 2.447618 7.117501 2.826837 1.405474 1.407730 0.000000 2.763792 4.134867 14.757547 2.781051 7.434415 5.175855 3.729132 7.665330 2.947588 4.025747 8.298760 5.980383 13.923085 3.761779 4.442390 7.034550 7.983129 12.460176 6.098433 5.697352 4.882920 2.450472 6.875375 1.404539 2.831363 1.404572 2.460169 0.000000 8.406735 8.114866 6.317930 10.591241 2.959518 4.380833 10.720817 3.676513 11.603244 10.990542 4.169142 3.575042 5.393567 5.385451 5.597040 2.250205 1.440574 3.727038 3.605747 4.701865 4.302650 6.459640 5.160328 7.798291 6.408137 8.824226 7.695453 8.890940 0.000000 8.637544 7.622415 7.116402 10.282545 1.906223 4.854185 10.530020 2.954944 11.388346 10.480530 2.813386 2.980305 5.316851 5.549447 5.724588 2.749714 2.548319 4.229454 4.192259 5.009350 4.703645 6.453070 5.434268 7.831421 6.198663 8.596630 7.393126 8.809190 1.420812 0.000000 9.611123 9.256004 4.908798 11.823311 4.238909 5.369309 11.823893 4.939936 12.855316 12.241031 5.221812 4.903450 4.389004 6.646461 6.888027 3.514785 2.414038 2.420856 4.738161 5.918179 5.457768 7.731662 6.279026 9.058402 7.664579 10.074187 8.925848 10.154174 1.409338 2.429734 0.000000 10.851943 9.908710 4.372899 12.698011 4.712760 6.549628 12.688245 5.521671 13.823874 12.974395 5.287889 5.619952 2.992737 7.814881 8.051212 4.699082 3.737398 1.416526 6.027461 7.120490 6.681259 8.817974 7.401776 10.186252 8.599303 11.014724 9.788024 11.213720 2.461220 2.814242 1.418270 0.000000 9.979955 8.380877 6.776969 11.254491 2.782387 6.117975 11.470630 3.830507 12.448440 11.305142 2.911728 4.029191 4.260836 6.886079 7.062126 4.143317 3.816494 3.765274 5.593372 6.368292 6.063091 7.699937 6.685530 9.090942 7.300650 9.659076 8.391234 9.989827 2.461982 1.402809 2.819645 2.447030 0.000000 11.016930 9.508183 5.491732 12.434174 4.129242 6.872502 12.523646 5.056303 13.634020 12.538546 4.299912 5.257729 2.903103 7.917612 8.125172 4.949519 4.286049 2.494234 6.385034 7.311823 6.938601 8.802992 7.576840 10.199675 8.437638 10.824993 9.546266 11.138040 2.848696 2.437051 2.455400 1.421437 1.410527 0.000000 13.328237 12.079198 2.901152 15.022180 7.069966 8.885882 14.894772 7.855311 16.207531 15.240287 7.336869 8.034113 1.265672 10.304634 10.555544 7.189953 6.159460 1.384349 8.478187 9.588508 9.126910 11.285425 9.775078 12.659136 10.999040 13.395436 12.127437 13.658002 4.965537 5.224766 3.747109 2.515112 4.447172 3.040783 0.000000 14.454565 13.379052 1.893783 16.292294 8.525619 9.957510 16.074660 9.265113 17.456683 16.574266 8.857770 9.419762 2.390296 11.497735 11.764732 8.387387 7.265948 2.489819 9.584471 10.749921 10.257673 12.511941 10.913426 13.861996 12.271800 14.657532 13.408252 14.885815 6.215713 6.650126 4.882260 3.856633 5.959833 4.560460 1.531628 0.000000 5.278535 7.776841 8.939682 9.072486 4.860858 2.857416 9.302038 4.740008 9.620099 9.957233 6.484964 4.375924 9.152967 3.089496 3.138927 2.148632 2.475657 7.131658 1.108159 2.227453 2.188089 4.448639 3.099955 5.355262 5.216886 7.197939 6.580907 6.695759 3.902663 4.787697 4.781690 6.163068 6.155794 6.748651 8.498280 9.466308 0.000000 6.129171 8.593811 10.163276 9.824234 4.203049 5.360097 10.629895 2.759047 10.328778 10.338674 5.448075 4.531253 9.368293 4.204201 3.134560 2.930672 3.937542 7.882444 2.966623 2.129176 4.240500 5.425348 1.107035 6.238035 6.148496 8.019274 7.445736 7.511423 4.608075 4.728229 5.721834 6.713887 5.876286 6.778469 9.047744 10.236261 3.518309 0.000000 4.967362 8.602987 11.769925 9.189396 5.467396 5.753252 10.160955 4.097971 9.434231 9.821189 6.669785 5.389903 11.125784 3.988294 2.585767 4.157147 5.270675 9.574055 3.569619 2.143596 4.515065 5.026133 1.101368 5.448540 6.036056 7.463160 7.201458 6.704443 6.163976 6.298995 7.325337 8.403740 7.510170 8.483129 10.779647 11.946965 4.046438 1.796885 0.000000 5.639233 9.307233 10.440680 10.149995 5.628483 5.432768 10.862889 4.451483 10.453485 10.909219 7.035132 5.646451 10.317853 4.321209 3.236378 3.574847 4.364402 8.542406 2.975371 2.160702 4.321178 5.627611 1.105790 6.204383 6.639110 8.324793 7.942107 7.576120 5.402520 5.913079 6.344950 7.528706 7.156682 7.884804 9.802654 10.826260 3.003283 1.787825 1.798072 0.000000 4.983661 2.892331 11.409327 5.085632 3.987711 2.804212 5.360488 4.939948 6.236008 5.510765 4.841675 2.385896 10.153220 2.634633 3.756308 4.280755 5.031281 8.901781 4.096568 4.407112 2.834244 2.171820 5.740173 3.438077 1.094380 3.421226 2.176524 3.925229 5.529192 5.236928 6.769206 7.624724 6.281688 7.411166 9.993878 11.289011 4.961269 5.878007 6.088186 6.550458 0.000000 2.910758 4.989236 15.747942 2.835323 8.475512 6.136925 3.886105 8.601706 2.377224 4.191022 9.331391 7.050088 14.994044 4.666428 5.192901 7.990951 8.951877 13.496542 6.969602 6.465509 5.820550 3.452415 7.551672 2.186641 3.925973 2.166913 3.443051 1.094927 9.911521 9.860094 11.170340 12.258812 11.055829 12.205226 14.710591 15.923850 7.496755 8.263064 7.274042 8.200539 5.019942 0.000000 9.648756 9.763300 4.497978 12.177026 5.100571 5.417327 12.099553 5.678701 13.135534 12.720513 6.219504 5.571365 4.929246 6.832231 7.090798 3.810069 2.556967 2.665532 4.790472 6.062056 5.561286 7.977791 6.426238 9.240794 8.035063 10.401011 9.321178 10.386363 2.144416 3.410077 1.095933 2.202429 3.915040 3.461435 4.048229 4.894787 4.579188 6.002948 7.513596 6.319885 7.216594 11.365015 0.000000 10.309717 8.248438 7.670929 11.190496 2.819624 6.689952 11.488517 3.890411 12.433348 11.086678 2.319412 4.157467 4.707658 7.257516 7.407566 4.817666 4.706838 4.666910 6.231757 6.843090 6.594990 7.938216 7.137726 9.313204 7.421482 9.689234 8.404456 10.114164 3.447285 2.163469 3.914287 3.444172 1.094965 2.180010 5.140764 6.672203 6.917771 6.283145 7.852413 7.726870 6.397369 11.179661 5.009401 0.000000 12.047756 10.207936 5.535014 13.239122 4.956901 7.892356 13.315039 5.876066 14.489093 13.251312 4.824268 6.138780 2.187134 8.940549 9.146105 6.021236 5.376645 2.746636 7.464480 8.354756 7.988638 9.774987 8.574701 11.178309 9.332761 11.688841 10.379605 12.069707 3.939792 3.429031 3.443467 2.180376 2.178881 1.091116 2.756869 4.266091 7.839241 7.729314 9.450641 8.894723 8.283323 13.144877 4.367510 2.520560 0.000000 11.978723 11.477068 2.369728 14.166301 6.653461 7.575045 13.997479 7.337772 15.231917 14.587340 7.363220 7.377031 3.222847 9.094651 9.362676 6.010531 4.820415 1.028056 7.112340 8.331884 7.827337 10.173154 8.574996 11.482806 10.071217 12.457400 11.283572 12.568016 3.966010 4.757740 2.558936 2.095486 4.542248 3.393020 2.044683 2.556695 6.930595 8.009252 9.641978 8.456713 9.157471 13.577585 2.354623 5.519850 3.761007 0.000000 7.257233 3.828552 16.721400 2.345269 9.934154 7.756978 1.001673 10.840262 3.283370 2.810040 10.345130 8.400552 15.616224 7.529489 8.613942 10.229114 10.873877 14.484964 9.642360 9.717607 8.129157 6.173101 11.055060 5.830002 5.429910 3.621035 4.113612 4.642642 11.455145 11.197273 12.541096 13.340193 12.064144 13.116665 15.490613 16.676782 10.227148 11.493645 11.057192 11.795750 6.091639 4.743245 12.853196 12.022836 13.859737 14.676931 0.000000 7.726373 7.495764 10.367182 9.478100 2.305952 6.108573 10.343278 1.005782 10.369313 9.466745 2.559248 3.367876 8.242981 5.255333 4.734476 3.868577 4.771767 7.521164 4.735857 4.378871 5.317707 5.964923 4.277555 7.048488 5.935615 7.896732 6.987358 7.944715 4.528826 3.603622 5.742249 6.158599 4.216725 5.500002 8.380123 9.829909 5.696985 3.418712 4.558379 5.179527 5.327306 8.856505 6.552778 4.016486 6.191986 8.060711 11.008880 0.000000 15.030030 13.564790 2.440676 16.569317 9.056310 10.380369 16.254976 9.958748 17.787682 16.815742 9.303466 9.873148 2.710291 12.047379 12.418237 9.054793 7.921752 3.196145 10.244724 11.465953 10.786880 12.984186 11.729558 14.347336 12.648707 14.998534 13.717893 15.307902 6.852433 7.220386 5.549201 4.490170 6.463395 5.073519 2.162668 1.099793 10.147152 11.070572 12.766700 11.685044 11.644954 16.357080 5.586779 7.104825 4.674010 3.302029 16.809879 10.502228 0.000000 15.153129 14.224639 2.441027 17.125383 9.092567 10.796011 16.981987 9.677228 18.274735 17.380721 9.356208 10.108606 2.696875 12.207811 12.370882 9.003109 7.932666 3.208383 10.228336 11.308543 11.007962 13.264982 11.341174 14.610925 13.063765 15.468326 14.226035 15.665802 6.862418 7.235788 5.562772 4.501997 6.478752 5.085362 2.162005 1.099601 10.115613 10.609028 12.349592 11.225476 12.082569 16.700438 5.602834 7.126560 4.685959 3.320886 17.593518 10.191944 1.802796 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1621628 0.0307122 0.0290002</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= 356 356 356 356 356 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="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= 34980 NPrTT= 175138 LenC2= 22867 LenP2D= 65487.</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= 428 RedAO= T EigKep= 3.87D-04 NBF= 428</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 428 1.00D-06 EigRej= -1.00D+00 NBFU= 428</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= 361 361 361 363 364 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">-3741.97468529797</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3740.81328880228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.161396495685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3740.47546304824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.337825754039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3740.12808980370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.347373244545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3742.98798585703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.859896053333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.04794630948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059960452452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.21045259644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162506286961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.22645575670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016003160257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.22850508596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002049329254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.22910252287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000597436916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.22916133365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058810781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.22918369138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022357724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.22918721127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003519890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.22911045898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000076752291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.22915466150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044202523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.22913055903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024102470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.22916241603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031856996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.22916388273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001466706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.22916392774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.22916392932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.22916392952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.22916392948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.22916392966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</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">-3743.22916393</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.735523629830e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.850637740532e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.191668184648e+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=      573338 IEndB=      573338 NGot=   983040000 MDV=   982666915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   982666915 LenY=   982483290</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.06951938e+00 -4.39384733e+00 5.99054466e-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 17 17 16 16 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.011624168 -0.041493581 0.001839248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001124112 0.037662752 0.003296677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037787200 0.008210201 0.018737935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061031389 -0.011873348 0.044288823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046315086 -0.052202546 -0.030511641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010036771 0.032095809 0.021048637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024511465 0.042064750 0.071049259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065658676 -0.041122372 -0.046722463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.098090014 -0.135049658 -0.040987378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008659897 0.126340080 -0.100972950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028062828 0.159817464 -0.049993441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051879065 -0.031853284 0.149480492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000929524 0.040350345 -0.014167623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009210790 0.019008824 0.005864481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004511658 -0.020511039 -0.020056545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022483904 -0.017988005 -0.026553404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019134470 0.003820267 0.035164673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004104255 -0.008424175 -0.001428049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000101133 -0.022117369 -0.002639763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019744536 -0.025082966 -0.002850685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006118411 -0.004755762 -0.002104296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003450171 0.010578351 0.000189756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009020910 0.003947468 -0.002522444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008103787 0.016317126 -0.003865359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001132485 0.008718860 -0.001848286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031511673 -0.019125745 0.016200985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009283851 -0.017519179 0.002412215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001415831 -0.005897863 -0.000507968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017735173 0.005067332 0.000378627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031797642 -0.013245451 -0.018408134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000513122 -0.008907927 0.004499304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011393733 0.006216551 -0.005979561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004309596 0.000360998 -0.002213648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006108816 0.025949125 -0.004909794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008865642 -0.032270807 0.011060161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021972837 -0.015452736 -0.013087167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004926516 0.004855384 0.010044221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008352130 0.000376182 -0.003146571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001905177 -0.003913913 -0.003341876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004811476 -0.005770220 0.005175105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004253674 0.000418754 0.002800803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005818364 -0.001042291 -0.001816009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001578695 -0.005132413 0.002599863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004622906 0.005649251 0.000452591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009785727 -0.004692248 -0.002093331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003450997 -0.004301139 0.000880165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003242151 -0.003745409 0.004111123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016437 0.002325149 -0.005704767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002096805 -0.000260859 -0.004458476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000902679 -0.006398718 0.001316486</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.159817464</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.032776848</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43701365347</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43704815649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034503020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43702213895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026017538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43705275406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030615109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43725947839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206724337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43727052858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011050184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43725089289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019635683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43727175444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020861549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43727299005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001235605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43727299329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43727299585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43727299594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43727299609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43727299624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</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">-3743.43727300</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.730624693465e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.832812501236e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.106924567301e+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=      573338 IEndB=      573338 NGot=   983040000 MDV=   982666915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   982666915 LenY=   982483290</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="428">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428</array>
                     <array dataType="xsd:string" dictRef="x:label" size="428">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="428">-100.737055 -100.728082 -100.727834 -88.341078 -88.332739 -18.818872 -18.811361 -18.801394 -18.794611 -18.793667 -18.792285 -18.792179 -18.785434 -14.099164 -14.093640 -14.092476 -14.090802 -14.069100 -10.061694 -10.044206 -10.013799 -10.009185 -10.003838 -10.003163 -10.002018 -10.001381 -9.997886 -9.992015 -9.984503 -9.981253 -9.966825 -9.966353 -9.962475 -9.956586 -9.953991 -9.918901 -9.215648 -9.206942 -9.206685 -7.930012 -7.922821 -7.041282 -7.033223 -7.033140 -7.028355 -7.027105 -7.018872 -7.018477 -7.018145 -7.017811 -5.949615 -5.948722 -5.947495 -5.942323 -5.941535 -5.940115 -1.019923 -1.014479 -1.012372 -1.006807 -0.996375 -0.965448 -0.933881 -0.928312 -0.918948 -0.911275 -0.909420 -0.866624 -0.845265 -0.830463 -0.815888 -0.813889 -0.783863 -0.778543 -0.753748 -0.741063 -0.731185 -0.697563 -0.696066 -0.689192 -0.677996 -0.662568 -0.640772 -0.619299 -0.607525 -0.603247 -0.586185 -0.568122 -0.557962 -0.537080 -0.529477 -0.511253 -0.503351 -0.500150 -0.494014 -0.487498 -0.482594 -0.480048 -0.476002 -0.472658 -0.466999 -0.445797 -0.440793 -0.436637 -0.428598 -0.424108 -0.423864 -0.423332 -0.421387 -0.418952 -0.409860 -0.407715 -0.403565 -0.400930 -0.397570 -0.393261 -0.391525 -0.389325 -0.382399 -0.380173 -0.375869 -0.368548 -0.367943 -0.358021 -0.356825 -0.343135 -0.336005 -0.325320 -0.313650 -0.301609 -0.297796 -0.297095 -0.296450 -0.294262 -0.291446 -0.289825 -0.287110 -0.284379 -0.280893 -0.278268 -0.276020 -0.273091 -0.272409 -0.263746 -0.263555 -0.256644 -0.254322 -0.254108 -0.246387 -0.240177 -0.230047 -0.226017 -0.156098 -0.142470 -0.130922 -0.110221 -0.106611 -0.095169 -0.081493 -0.077568 -0.074648 -0.072672 -0.064491 -0.040888 -0.040298 -0.034092 -0.033262 -0.027948 -0.005256 0.001848 0.005858 0.035324 0.038366 0.041688 0.046381 0.053198 0.061290 0.070290 0.078628 0.086480 0.088246 0.103248 0.106621 0.116003 0.125195 0.132965 0.133197 0.138392 0.139692 0.141247 0.146217 0.151317 0.155908 0.156810 0.164628 0.170683 0.183201 0.189600 0.195499 0.204690 0.209978 0.213452 0.216556 0.223063 0.231611 0.232885 0.235618 0.239230 0.245421 0.250621 0.251351 0.256061 0.261784 0.266849 0.277519 0.278912 0.282066 0.288949 0.291537 0.298941 0.306557 0.308727 0.313665 0.317816 0.320981 0.323357 0.325696 0.333877 0.337740 0.339678 0.344270 0.347460 0.348915 0.357014 0.364208 0.364664 0.367927 0.368674 0.379972 0.383873 0.386204 0.390438 0.394793 0.396774 0.400260 0.407752 0.415232 0.418831 0.426964 0.433512 0.439652 0.441504 0.453638 0.454444 0.461329 0.468034 0.474146 0.479725 0.488386 0.489819 0.504771 0.512813 0.519876 0.525402 0.534289 0.537664 0.541488 0.546816 0.548912 0.554325 0.561260 0.566665 0.569059 0.569966 0.579166 0.588172 0.589722 0.592523 0.596661 0.599538 0.604822 0.612663 0.613109 0.625793 0.629202 0.638275 0.639794 0.662539 0.664313 0.670616 0.678692 0.684641 0.689467 0.697793 0.704019 0.709020 0.711447 0.719145 0.734341 0.741927 0.746211 0.749780 0.751942 0.766861 0.771221 0.775927 0.781502 0.788038 0.792773 0.800519 0.803073 0.809675 0.818325 0.822259 0.826436 0.832137 0.850203 0.858123 0.861492 0.868102 0.871724 0.882648 0.887728 0.904156 0.907411 0.919916 0.925044 0.927757 0.936570 0.946585 0.964183 0.968846 0.972748 0.983821 0.989239 1.003099 1.008474 1.010778 1.034798 1.037914 1.056874 1.067012 1.079779 1.085406 1.095850 1.113480 1.119100 1.141439 1.157188 1.167628 1.202411 1.226968 1.247666 1.263053 1.269431 1.279888 1.305063 1.313721 1.327700 1.347752 1.389696 1.397526 1.415647 1.426214 1.439665 1.448325 1.493571 1.520348 1.613554 1.629757 1.663827 1.724601 4.998902 5.022177 5.040971 5.052543 5.070090 5.112109 5.853366 5.862368 5.863498 5.873168 5.889029 5.889545 5.890836 5.898833 5.911114 7.292953 7.356871 8.661171 8.820600 8.851868 22.228094 22.233621 22.353108 22.403481 22.461775 22.486654 22.507861 22.530085 22.537562 22.562726 22.598291 22.608763 22.619527 22.622693 22.658713 22.671512 22.734333 22.753841 31.379675 31.447943 31.475288 31.490108 31.539078 41.343464 41.347251 41.400919 41.407009 41.447851 41.458433 41.494483 41.535616 191.527616 191.592403 217.540572 217.726263 217.758166</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="428">137.017073 137.016842 137.016794 121.098636 121.098489 29.119100 29.118993 29.118288 29.118116 29.118383 29.117218 29.117912 29.116466 22.044126 22.044206 22.045140 22.045234 22.046942 15.957860 15.956058 15.956657 15.955449 15.955235 15.956070 15.955340 15.953525 15.953141 15.952867 15.953670 15.954017 15.952887 15.953916 15.953240 15.953964 15.952731 15.955286 21.398465 21.398347 21.398385 18.410347 18.408585 20.480151 20.478609 20.478407 20.496575 20.498557 20.497892 20.498152 20.498381 20.498463 17.473009 17.478440 17.479108 17.471219 17.476817 17.477996 2.497718 2.582923 2.218083 2.452488 2.191997 2.358626 2.771818 2.775602 2.114384 2.871999 2.872385 1.759247 1.671151 2.121020 2.404053 2.402416 1.906764 2.549731 1.921819 1.881716 1.793765 2.254527 2.369549 1.724086 2.093259 2.240580 2.135739 1.900899 1.767405 1.673651 1.875241 1.824164 1.616761 1.571299 1.686764 1.804193 1.804582 1.643471 1.626624 1.749853 1.565776 2.298131 2.035927 1.082737 1.669076 1.556833 1.827760 1.529644 1.997127 2.252860 1.696998 1.897913 1.838072 1.720759 1.573090 1.897700 1.717752 1.758171 1.334689 2.278028 1.532213 1.703896 1.693548 1.737388 2.294033 1.807597 1.334361 1.681657 1.564446 1.677393 1.709221 1.658263 2.344797 2.242866 2.232494 2.147847 2.246201 2.157089 1.840365 2.191802 2.252594 1.743085 2.011702 2.177069 2.182039 2.248629 2.321167 2.402917 2.402553 2.449759 2.385326 1.806130 2.038205 2.143767 1.932814 2.109941 2.060162 3.278322 3.322884 1.971401 2.095053 2.033966 1.667694 1.802167 2.592121 2.699089 2.667746 2.644936 2.594526 2.505817 2.894991 2.864480 2.864230 2.976251 2.909070 1.592688 1.594992 2.286048 1.580423 1.515902 2.003503 2.212153 1.450973 1.665157 1.484804 1.633028 1.658713 1.604745 1.701223 1.933386 1.657339 1.846860 1.597274 1.903904 1.487629 1.746393 1.596280 1.720655 1.761921 1.380995 1.754282 1.511805 1.304204 1.279434 1.557453 1.562798 1.319867 2.273328 1.654565 1.337144 1.858889 1.613267 1.554795 1.661723 1.460983 1.669525 1.734324 1.430575 1.981385 1.878666 1.758275 1.548575 1.725490 1.934326 2.105959 1.908269 1.774149 1.867613 1.894098 1.915994 1.782811 2.084476 1.845253 2.181453 2.272303 1.777790 2.336197 2.084242 1.974987 1.920848 1.826325 2.318455 1.965365 2.118608 1.828362 2.241505 2.043071 2.087417 1.742021 2.092367 2.261367 2.192904 2.209355 2.611473 2.425534 2.286362 1.922487 2.521841 2.635406 2.638994 2.766834 2.662759 2.244815 2.932629 2.757098 2.550325 2.374419 2.624390 2.505157 2.385664 2.495503 2.484429 2.471787 2.350586 2.956446 2.793971 2.588851 2.772662 2.494372 2.643097 2.699497 2.539224 2.407042 2.460487 2.444466 2.375538 2.314072 2.231197 2.374685 2.506148 2.491019 2.850777 2.727056 2.715056 2.628561 2.773854 2.796310 2.686320 2.616303 2.641500 2.767514 2.814906 2.857595 2.612802 2.628119 2.555785 2.630354 2.713183 2.595798 2.538145 2.512061 2.564197 2.734833 2.657993 2.816955 2.741600 2.713693 2.774003 2.742779 2.760490 2.708429 2.889237 2.803130 2.913222 2.975024 2.782000 2.870105 2.882850 2.903754 2.898216 2.805164 2.833800 2.898290 3.010350 2.905489 2.867659 2.958764 2.937360 3.117704 3.029537 3.181872 3.047165 2.939585 2.588560 3.095297 2.938507 2.935153 2.913457 2.946462 3.196571 3.056042 3.163597 2.936518 3.632706 2.855296 3.611437 3.020197 4.454297 2.755028 3.009039 3.343041 3.757834 3.843272 3.777304 3.629432 3.864745 4.058682 4.467827 3.808539 3.803518 4.302225 4.299396 4.799655 4.966035 4.843803 5.192077 13.811781 13.803232 13.875692 13.879294 13.882636 13.866524 16.517993 16.515037 16.512130 16.565302 16.571626 16.576035 16.523770 16.525909 16.505070 29.712172 29.725088 34.784171 34.878670 34.883362 57.408693 57.408158 57.408454 57.412300 57.412749 57.407609 57.407640 57.402043 57.391204 57.409271 57.394093 57.397168 57.394401 57.383852 57.398152 57.399107 57.385158 57.386480 80.094505 80.072218 80.050332 80.086972 80.043420 105.861558 105.860122 105.854203 105.854898 105.851832 105.850252 105.845809 105.841388 495.323166 495.402523 561.772049 561.965925 562.000538</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.730624693465D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT44045S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-22T15:48:48.000+02:00</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 Cl Cl S S O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">0.066322 0.099157 0.047593 1.191704 1.180568 -0.118346 -0.568952 -0.594558 -0.543483 -0.494963 -0.538843 -0.477001 -0.180942 -0.289041 0.030696 -0.011560 -0.027297 -0.460049 -0.487716 0.173079 0.181026 0.749641 -0.766213 -0.455225 -0.276855 -0.167096 -0.209520 -0.226989 0.512078 -0.504610 -0.605374 0.569158 -0.227941 -0.360627 0.292818 -0.770856 0.324433 0.250113 0.261510 0.235303 0.330167 0.318272 0.247498 0.301131 0.327764 0.311177 0.400057 0.403734 0.302102 0.256953</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="428">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </module>
                  </module>
               </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">Cl Cl Cl S S O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">0.020753 0.037579 -0.056352 1.004313 1.022111 -0.161380 -0.550138 -0.547612 -0.493970 -0.484179 -0.530743 -0.507496 -0.231866 -0.319497 -0.008483 -0.030586 -0.051678 -0.446225 -0.438555 0.231030 0.199688 0.690940 -0.773003 -0.369945 -0.253257 -0.019475 -0.158048 -0.220756 0.331451 -0.254584 -0.569352 0.547578 -0.187782 -0.352458 0.263851 -0.670045 0.304804 0.279262 0.254906 0.230322 0.332087 0.322082 0.270318 0.306612 0.323944 0.333722 0.387273 0.381113 0.306305 0.305422</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.22674452e+00 -1.75051431e+00 6.20887351e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-10.7433 -4.4494 0.1578</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.6293</scalar>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-37905.5594 -4814.0397 -2650.1253 -700.6118 -568.3112 -327.3286 127.2067 -410.1110 26.2668 -7073.0527 -6806.9843 -1258.3796 662.7828 55.1501 -125.2523</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-3743.437273</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.461E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.354E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.6573747,5.6652274,-2.0078527,1.1672734,-2.3279321,9.5735085</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H14Cl3N5O8S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-4.2267445 -1.7505143 0.0620887</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.8483025"
                        y3="-3.23780598"
                        z3="0.68055628">
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000009156 -0.000013068 -0.000000429</array>
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                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009126 -0.000019927 0.000047220</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.3" size="3">0.000029266 0.000170509 0.000029204</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.4" size="3">-0.000134424 0.000181034 -0.000008307</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.5" size="3">0.000008658 0.000023644 0.000018226</array>
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                        <array dataType="xsd:double" id="a1.6" size="3">-0.000017061 -0.000017270 -0.000154341</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.8" size="3">0.000007120 0.000007973 -0.000066928</array>
                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.20" size="3">0.000052400 0.000049072 -0.000024688</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.21" size="3">0.000072249 0.000050933 -0.000012314</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.41" size="3">0.000003728 0.000008160 0.000001940</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.49" size="3">0.000004848 -0.000004057 -0.000002564</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.06867175"
                        y3="3.14328506"
                        z3="0.5510368"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-8.88798038"
                        y3="-0.69789111"
                        z3="2.47535488"/>
                  <atom elementType="S"
                        id="a4"
                        x3="7.18788444"
                        y3="1.75465511"
                        z3="0.78971853"/>
                  <atom elementType="S"
                        id="a5"
                        x3="-1.11010987"
                        y3="0.56924768"
                        z3="-1.90620597"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.75900633"
                        y3="-0.7460945"
                        z3="2.00584829"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.85793065"
                        y3="2.44751209"
                        z3="2.47240237"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.94944019"
                        y3="-0.91122222"
                        z3="-3.02492661"/>
                  <atom elementType="O"
                        id="a9"
                        x3="8.39127428"
                        y3="0.68140228"
                        z3="0.8818232"/>
                  <atom elementType="O"
                        id="a10"
                        x3="7.28596076"
                        y3="2.97752447"
                        z3="-0.26101268"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-1.30172131"
                        y3="1.80139037"
                        z3="-2.94813103"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.13270738"
                        y3="0.6781078"
                        z3="-0.87735303"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-7.89094616"
                        y3="1.82239832"
                        z3="-0.562646"/>
                  <atom elementType="N"
                        id="a14"
                        x3="2.16347375"
                        y3="-1.67482689"
                        z3="0.31449771"/>
                  <atom elementType="N"
                        id="a15"
                        x3="2.0651995"
                        y3="-2.64482146"
                        z3="-0.74998782"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-1.13429355"
                        y3="-1.68152605"
                        z3="-0.25386755"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-2.16977467"
                        y3="-1.54485759"
                        z3="0.51183684"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-6.6738746"
                        y3="0.19627079"
                        z3="0.63701503"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.04320186"
                        y3="-2.47536021"
                        z3="0.33438073"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.8258844"
                        y3="-3.09754013"
                        z3="-0.75102381"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.96602813"
                        y3="-1.49143654"
                        z3="1.02811493"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.33271718"
                        y3="-0.88114026"
                        z3="0.43981703"/>
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                        id="a23"
                        x3="0.32845266"
                        y3="-4.05452228"
                        z3="-1.78501009"/>
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                        id="a24"
                        x3="4.6248528"
                        y3="-1.45093322"
                        z3="0.57325999"/>
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                        id="a25"
                        x3="3.18602615"
                        y3="0.52825259"
                        z3="0.43007189"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.58535884"
                        y3="0.76539417"
                        z3="0.66027414"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.31297801"
                        y3="1.35859442"
                        z3="0.5560463"/>
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                        id="a28"
                        x3="5.75893184"
                        y3="-0.62835344"
                        z3="0.67304771"/>
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                        id="a29"
                        x3="-3.10172494"
                        y3="-0.6068213"
                        z3="-0.05983657"/>
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                        id="a30"
                        x3="-2.81814019"
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                        z3="-1.09668394"/>
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                        id="a31"
                        x3="-4.39379351"
                        y3="-0.60611176"
                        z3="0.50300616"/>
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                        id="a32"
                        x3="-5.39974905"
                        y3="0.27062216"
                        z3="0.02250595"/>
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                        id="a33"
                        x3="-3.80037705"
                        y3="1.19970307"
                        z3="-1.57960964"/>
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                        id="a34"
                        x3="-5.09898344"
                        y3="1.17811322"
                        z3="-1.02938975"/>
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                        id="a35"
                        x3="-7.80507504"
                        y3="0.93535356"
                        z3="0.33607705"/>
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                        id="a36"
                        x3="-9.06310582"
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                        z3="1.1643412"/>
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                        id="a37"
                        x3="-0.4135049"
                        y3="-3.18843446"
                        z3="1.09754279"/>
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                        id="a38"
                        x3="-0.4400701"
                        y3="-3.55032206"
                        z3="-2.40200448"/>
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                        x3="-0.13896301"
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                        id="a41"
                        x3="2.188708"
                        y3="0.95964516"
                        z3="0.29997378"/>
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                        id="a42"
                        x3="6.76436432"
                        y3="-1.04883675"
                        z3="0.77870691"/>
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                        id="a43"
                        x3="-4.58473794"
                        y3="-1.31209712"
                        z3="1.31921304"/>
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                        id="a44"
                        x3="-3.54563865"
                        y3="1.91158475"
                        z3="-2.37162024"/>
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                        id="a45"
                        x3="-5.86914353"
                        y3="1.85851471"
                        z3="-1.39605176"/>
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                        id="a46"
                        x3="-6.78720212"
                        y3="-0.48332346"
                        z3="1.40004066"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.3428856"
                        y3="3.32224827"
                        z3="2.52722106"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.72634511"
                        y3="-0.49762126"
                        z3="-3.91417311"/>
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                        id="a49"
                        x3="-9.35515347"
                        y3="1.57010594"
                        z3="1.70409705"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.87615552"
                        y3="0.33628023"
                        z3="0.49732299"/>
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               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a8 a48" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">584.7103000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H14Cl3N5O8S2/c1-8-17(18(28)26(25-8)13-5-11(21)15(6-10(13)20)36(32,33)34)24-23-12-4-9(22-16(27)7-19)2-3-14(12)35(29,30)31/h2-6,17,22,29,32H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,34,33,31,25,28,36,20,32,24,27,29,22,30,26,35,19,21,3,1,2,18,17,16,15,14,13,6,8,11,12,7,9,10,5,4/E:(30,31)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,23.2,24.2,25.2,27.1,28.1,30.1,31.1,33.1,34.1/rA:50ClClClSSO1OOO1O1O1O1O1NN2N2N2NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s4;s4;s5;s5;;;s14;;s16;;s16;s15s19;s6s14s19;s14;s20;s1s22;s22;s4;s2s25s26;s24s26;s17;s5s29;s29;s18s31;s30;s32s33;s13s18;s3s35;s19;s23;s23;s23;s25;s28;s31;s33;s34;s18;s7;s8;s36;s36;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000175048</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H14Cl3N5O8S2)]</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>
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                        id="a1"
                        x3="4.8483"
                        y3="-3.23781"
                        z3="0.68056"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.06867"
                        y3="3.14329"
                        z3="0.55104"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-8.88798"
                        y3="-0.69789"
                        z3="2.47536"/>
                  <atom elementType="S"
                        id="a4"
                        x3="7.18788"
                        y3="1.75466"
                        z3="0.78972"/>
                  <atom elementType="S"
                        id="a5"
                        x3="-1.11011"
                        y3="0.56925"
                        z3="-1.90621"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.75901"
                        y3="-0.74609"
                        z3="2.00585"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.85793"
                        y3="2.44751"
                        z3="2.4724"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.94944"
                        y3="-0.91122"
                        z3="-3.02493"/>
                  <atom elementType="O"
                        id="a9"
                        x3="8.39127"
                        y3="0.6814"
                        z3="0.88182"/>
                  <atom elementType="O"
                        id="a10"
                        x3="7.28596"
                        y3="2.97752"
                        z3="-0.26101"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-1.30172"
                        y3="1.80139"
                        z3="-2.94813"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.13271"
                        y3="0.67811"
                        z3="-0.87735"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-7.89095"
                        y3="1.8224"
                        z3="-0.56265"/>
                  <atom elementType="N"
                        id="a14"
                        x3="2.16347"
                        y3="-1.67483"
                        z3="0.3145"/>
                  <atom elementType="N"
                        id="a15"
                        x3="2.0652"
                        y3="-2.64482"
                        z3="-0.74999"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-1.13429"
                        y3="-1.68153"
                        z3="-0.25387"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-2.16978"
                        y3="-1.54486"
                        z3="0.51184"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-6.67388"
                        y3="0.19627"
                        z3="0.63702"/>
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                        id="a19"
                        x3="-0.0432"
                        y3="-2.47536"
                        z3="0.33438"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.82588"
                        y3="-3.09754"
                        z3="-0.75102"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.96603"
                        y3="-1.49144"
                        z3="1.02812"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.33272"
                        y3="-0.88114"
                        z3="0.43982"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.32845"
                        y3="-4.05452"
                        z3="-1.78501"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.62485"
                        y3="-1.45093"
                        z3="0.57326"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.18603"
                        y3="0.52825"
                        z3="0.43007"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.58536"
                        y3="0.76539"
                        z3="0.66027"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.31298"
                        y3="1.35859"
                        z3="0.55605"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.75893"
                        y3="-0.62835"
                        z3="0.67305"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.10173"
                        y3="-0.60682"
                        z3="-0.05984"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.81814"
                        y3="0.32228"
                        z3="-1.09668"/>
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                        id="a31"
                        x3="-4.39379"
                        y3="-0.60611"
                        z3="0.50301"/>
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                        id="a32"
                        x3="-5.39975"
                        y3="0.27062"
                        z3="0.02251"/>
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                        id="a33"
                        x3="-3.80038"
                        y3="1.1997"
                        z3="-1.57961"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.09898"
                        y3="1.17811"
                        z3="-1.02939"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-7.80508"
                        y3="0.93535"
                        z3="0.33608"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-9.06311"
                        y3="0.65746"
                        z3="1.16434"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.41351"
                        y3="-3.18843"
                        z3="1.09754"/>
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                        id="a38"
                        x3="-0.44007"
                        y3="-3.55032"
                        z3="-2.4020"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.15401"
                        y3="-4.37883"
                        z3="-2.43793"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.13896"
                        y3="-4.94412"
                        z3="-1.32359"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.18871"
                        y3="0.95965"
                        z3="0.29997"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.76436"
                        y3="-1.04884"
                        z3="0.77871"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.58474"
                        y3="-1.3121"
                        z3="1.31921"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.54564"
                        y3="1.91159"
                        z3="-2.37162"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.86914"
                        y3="1.85852"
                        z3="-1.39605"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.7872"
                        y3="-0.48332"
                        z3="1.40004"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.34289"
                        y3="3.32225"
                        z3="2.52722"/>
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                        id="a48"
                        x3="-0.72635"
                        y3="-0.49762"
                        z3="-3.91417"/>
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                        id="a49"
                        x3="-9.35515"
                        y3="1.57011"
                        z3="1.7041"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.87616"
                        y3="0.33628"
                        z3="0.49732"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a8 a48" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
               </bondArray>
               <formula concise="C 18 H 14 Cl 3 N 5 O 8 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">584.7103000000002</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/C18H14Cl3N5O8S2/c1-8-17(18(28)26(25-8)13-5-11(21)15(6-10(13)20)36(32,33)34)24-23-12-4-9(22-16(27)7-19)2-3-14(12)35(29,30)31/h2-6,17,22,29,32H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,34,33,31,25,28,36,20,32,24,27,29,22,30,26,35,19,21,3,1,2,18,17,16,15,14,13,6,8,11,12,7,9,10,5,4/E:(30,31)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,23.2,24.2,25.2,27.1,28.1,30.1,31.1,33.1,34.1/rA:50ClClClSSO1OOO1O1O1O1O1NN2N2N2NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s4;s4;s5;s5;;;s14;;s16;;s16;s15s19;s6s14s19;s14;s20;s1s22;s22;s4;s2s25s26;s24s26;s17;s5s29;s29;s18s31;s30;s32s33;s13s18;s3s35;s19;s23;s23;s23;s25;s28;s31;s33;s34;s18;s7;s8;s36;s36;/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-23426.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=000175048-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">000175048</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 35 35 32 32 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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">0.000220 0.000063 0.042989 0.015045</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">-7.078463e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4747.1385601669</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">428</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">980</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">428</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">152</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="4.848302"
                                 y3="-3.237806"
                                 z3="0.680556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.068672"
                                 y3="3.143285"
                                 z3="0.551037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-8.88798"
                                 y3="-0.697891"
                                 z3="2.475355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="7.187884"
                                 y3="1.754655"
                                 z3="0.789719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="-1.11011"
                                 y3="0.569248"
                                 z3="-1.906206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.759006"
                                 y3="-0.746094"
                                 z3="2.005848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.857931"
                                 y3="2.447512"
                                 z3="2.472402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.94944"
                                 y3="-0.911222"
                                 z3="-3.024927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="8.391274"
                                 y3="0.681402"
                                 z3="0.881823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="7.285961"
                                 y3="2.977524"
                                 z3="-0.261013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.301721"
                                 y3="1.80139"
                                 z3="-2.948131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="0.132707"
                                 y3="0.678108"
                                 z3="-0.877353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-7.890946"
                                 y3="1.822398"
                                 z3="-0.562646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="2.163474"
                                 y3="-1.674827"
                                 z3="0.314498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="2.065199"
                                 y3="-2.644821"
                                 z3="-0.749988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-1.134294"
                                 y3="-1.681526"
                                 z3="-0.253868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-2.169775"
                                 y3="-1.544858"
                                 z3="0.511837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-6.673875"
                                 y3="0.196271"
                                 z3="0.637015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.043202"
                                 y3="-2.47536"
                                 z3="0.334381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.825884"
                                 y3="-3.09754"
                                 z3="-0.751024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.966028"
                                 y3="-1.491437"
                                 z3="1.028115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.332717"
                                 y3="-0.88114"
                                 z3="0.439817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.328453"
                                 y3="-4.054522"
                                 z3="-1.78501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.624853"
                                 y3="-1.450933"
                                 z3="0.57326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.186026"
                                 y3="0.528253"
                                 z3="0.430072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.585359"
                                 y3="0.765394"
                                 z3="0.660274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.312978"
                                 y3="1.358594"
                                 z3="0.556046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.758932"
                                 y3="-0.628353"
                                 z3="0.673048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.101725"
                                 y3="-0.606821"
                                 z3="-0.059837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.81814"
                                 y3="0.322283"
                                 z3="-1.096684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.393794"
                                 y3="-0.606112"
                                 z3="0.503006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.399749"
                                 y3="0.270622"
                                 z3="0.022506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.800377"
                                 y3="1.199703"
                                 z3="-1.57961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.098983"
                                 y3="1.178113"
                                 z3="-1.02939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-7.805075"
                                 y3="0.935354"
                                 z3="0.336077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-9.063106"
                                 y3="0.657464"
                                 z3="1.164341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.413505"
                                 y3="-3.188434"
                                 z3="1.097543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.44007"
                                 y3="-3.550322"
                                 z3="-2.402004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.154007"
                                 y3="-4.37883"
                                 z3="-2.437925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.138963"
                                 y3="-4.944123"
                                 z3="-1.323593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.188708"
                                 y3="0.959645"
                                 z3="0.299974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.764364"
                                 y3="-1.048837"
                                 z3="0.778707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.584738"
                                 y3="-1.312097"
                                 z3="1.319213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.545639"
                                 y3="1.911585"
                                 z3="-2.37162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.869144"
                                 y3="1.858515"
                                 z3="-1.396052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.787202"
                                 y3="-0.483323"
                                 z3="1.400041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.342886"
                                 y3="3.322248"
                                 z3="2.527221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.726345"
                                 y3="-0.497621"
                                 z3="-3.914173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-9.355153"
                                 y3="1.570106"
                                 z3="1.704097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.876156"
                                 y3="0.33628"
                                 z3="0.497323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a43" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a44" order="S"/>
                           <bond atomRefs2="a34 a45" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a49" order="S"/>
                           <bond atomRefs2="a36 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 Cl 3 N 5 O 8 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">584.7103000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14Cl3N5O8S2/c1-8-17(18(28)26(25-8)13-5-11(21)15(6-10(13)20)36(32,33)34)24-23-12-4-9(22-16(27)7-19)2-3-14(12)35(29,30)31/h2-6,17,22,29,32H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,34,33,31,25,28,36,20,32,24,27,29,22,30,26,35,19,21,3,1,2,18,17,16,15,14,13,6,8,11,12,7,9,10,5,4/E:(30,31)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,23.2,24.2,25.2,27.1,28.1,30.1,31.1,33.1,34.1/rA:50ClClClSSO1OOO1O1O1O1O1NN2N2N2NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s4;s4;s5;s5;;;s14;;s16;;s16;s15s19;s6s14s19;s14;s20;s1s22;s22;s4;s2s25s26;s24s26;s17;s5s29;s29;s18s31;s30;s32s33;s13s18;s3s35;s19;s23;s23;s23;s25;s28;s31;s33;s34;s18;s7;s8;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.313205 7.421482 9.689234 8.404456 10.114165 3.447284 2.163469 3.914287 3.444172 1.094965 2.180009 5.140763 6.672202 6.917771 6.283145 7.852413 7.726871 6.397370 11.179661 5.009401 0.000000 12.047757 10.207937 5.535014 13.239122 4.956901 7.892356 13.315040 5.876067 14.489094 13.251312 4.824268 6.138780 2.187134 8.940550 9.146105 6.021236 5.376646 2.746636 7.464481 8.354756 7.988638 9.774987 8.574701 11.178310 9.332761 11.688842 10.379606 12.069707 3.939792 3.429031 3.443467 2.180377 2.178881 1.091117 2.756869 4.266091 7.839241 7.729314 9.450641 8.894724 8.283324 13.144877 4.367510 2.520560 0.000000 11.978722 11.477068 2.369727 14.166300 6.653461 7.575045 13.997479 7.337772 15.231916 14.587340 7.363220 7.377031 3.222847 9.094652 9.362676 6.010530 4.820414 1.028056 7.112340 8.331884 7.827337 10.173153 8.574996 11.482806 10.071217 12.457400 11.283571 12.568016 3.966010 4.757740 2.558935 2.095486 4.542248 3.393020 2.044683 2.556695 6.930595 8.009252 9.641979 8.456713 9.157470 13.577585 2.354623 5.519850 3.761007 0.000000 7.257233 3.828552 16.721400 2.345269 9.934154 7.756978 1.001673 10.840262 3.283370 2.810040 10.345130 8.400552 15.616224 7.529489 8.613942 10.229115 10.873878 14.484965 9.642360 9.717607 8.129157 6.173101 11.055060 5.830002 5.429910 3.621035 4.113613 4.642641 11.455145 11.197273 12.541097 13.340194 12.064144 13.116665 15.490613 16.676783 10.227148 11.493645 11.057192 11.795750 6.091640 4.743245 12.853196 12.022836 13.859737 14.676931 0.000000 7.726373 7.495764 10.367182 9.478099 2.305952 6.108572 10.343278 1.005781 10.369313 9.466745 2.559247 3.367875 8.242981 5.255333 4.734475 3.868577 4.771767 7.521164 4.735858 4.378870 5.317707 5.964922 4.277555 7.048488 5.935615 7.896732 6.987358 7.944716 4.528826 3.603622 5.742249 6.158599 4.216725 5.500002 8.380123 9.829909 5.696985 3.418712 4.558379 5.179527 5.327306 8.856505 6.552778 4.016486 6.191986 8.060711 11.008880 0.000000 15.030030 13.564790 2.440676 16.569316 9.056309 10.380368 16.254975 9.958748 17.787681 16.815741 9.303466 9.873147 2.710291 12.047379 12.418236 9.054792 7.921751 3.196144 10.244723 11.465952 10.786880 12.984185 11.729558 14.347336 12.648706 14.998534 13.717892 15.307902 6.852433 7.220386 5.549201 4.490170 6.463394 5.073519 2.162667 1.099792 10.147151 11.070571 12.766700 11.685044 11.644954 16.357079 5.586778 7.104824 4.674009 3.302029 16.809879 10.502227 0.000000 15.153129 14.224640 2.441027 17.125383 9.092568 10.796011 16.981988 9.677229 18.274735 17.380722 9.356208 10.108606 2.696876 12.207812 12.370881 9.003109 7.932667 3.208383 10.228336 11.308543 11.007963 13.264982 11.341174 14.610926 13.063766 15.468327 14.226036 15.665803 6.862418 7.235789 5.562772 4.501998 6.478753 5.085363 2.162005 1.099601 10.115614 10.609029 12.349593 11.225476 12.082569 16.700438 5.602834 7.126561 4.685959 3.320886 17.593519 10.191944 1.802796 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H14Cl3N5O8S2</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="4.524793"
                                 y3="3.334785"
                                 z3="-0.645928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.988104"
                                 y3="-3.058254"
                                 z3="-0.217052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-9.05827"
                                 y3="0.169661"
                                 z3="-2.6056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="7.056369"
                                 y3="-1.56071"
                                 z3="-0.457583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="-1.341532"
                                 y3="-0.574316"
                                 z3="1.998468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.5662"
                                 y3="0.621857"
                                 z3="-1.933149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.792528"
                                 y3="-2.347158"
                                 z3="-2.110528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.26394"
                                 y3="0.964051"
                                 z3="3.04563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="8.219452"
                                 y3="-0.446497"
                                 z3="-0.577036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="7.176879"
                                 y3="-2.726146"
                                 z3="0.654308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.509857"
                                 y3="-1.760883"
                                 z3="3.095838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.071844"
                                 y3="-0.683934"
                                 z3="1.003049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-8.03611"
                                 y3="-2.158373"
                                 z3="0.574153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="1.894207"
                                 y3="1.686602"
                                 z3="-0.260291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="1.733991"
                                 y3="2.702625"
                                 z3="0.752481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-1.413716"
                                 y3="1.590635"
                                 z3="0.23649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-2.425082"
                                 y3="1.37604"
                                 z3="-0.543441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-6.854826"
                                 y3="-0.545751"
                                 z3="-0.678347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.340536"
                                 y3="2.397388"
                                 z3="-0.366937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.478509"
                                 y3="3.105528"
                                 z3="0.704616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.721623"
                                 y3="1.421512"
                                 z3="-0.989353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.095681"
                                 y3="0.934583"
                                 z3="-0.321129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.079251"
                                 y3="4.091305"
                                 z3="1.679053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.367726"
                                 y3="1.547821"
                                 z3="-0.455017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.003061"
                                 y3="-0.47736"
                                 z3="-0.244692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.414441"
                                 y3="-0.630423"
                                 z3="-0.411569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.16371"
                                 y3="-1.267664"
                                 z3="-0.305271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.534587"
                                 y3="0.766819"
                                 z3="-0.489681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.333355"
                                 y3="0.43085"
                                 z3="0.05398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.038488"
                                 y3="-0.434744"
                                 z3="1.141412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.610994"
                                 y3="0.351682"
                                 z3="-0.535601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.593431"
                                 y3="-0.539689"
                                 z3="-0.03384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.997261"
                                 y3="-1.325744"
                                 z3="1.646136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.282581"
                                 y3="-1.382301"
                                 z3="1.067915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-7.963492"
                                 y3="-1.313432"
                                 z3="-0.365382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-9.211654"
                                 y3="-1.126125"
                                 z3="-1.233075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.720102"
                                 y3="3.057274"
                                 z3="-1.17223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.841985"
                                 y3="3.587763"
                                 z3="2.30372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.717815"
                                 y3="4.479384"
                                 z3="2.332576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.569637"
                                 y3="4.938222"
                                 z3="1.164244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.020297"
                                 y3="-0.940982"
                                 z3="-0.114706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.525307"
                                 y3="1.221065"
                                 z3="-0.59455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.809875"
                                 y3="1.008998"
                                 z3="-1.389679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.73386"
                                 y3="-1.987602"
                                 z3="2.477707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.034355"
                                 y3="-2.07395"
                                 z3="1.451311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.976393"
                                 y3="0.090882"
                                 z3="-1.476357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.311878"
                                 y3="-3.203677"
                                 z3="-2.111566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.045874"
                                 y3="0.60337"
                                 z3="3.958839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-9.455781"
                                 y3="-2.074789"
                                 z3="-1.733058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-10.051747"
                                 y3="-0.805232"
                                 z3="-0.600307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a43" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a44" order="S"/>
                           <bond atomRefs2="a34 a45" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a49" order="S"/>
                           <bond atomRefs2="a36 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 Cl 3 N 5 O 8 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">584.7103000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14Cl3N5O8S2/c1-8-17(18(28)26(25-8)13-5-11(21)15(6-10(13)20)36(32,33)34)24-23-12-4-9(22-16(27)7-19)2-3-14(12)35(29,30)31/h2-6,17,22,29,32H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,34,33,31,25,28,36,20,32,24,27,29,22,30,26,35,19,21,3,1,2,18,17,16,15,14,13,6,8,11,12,7,9,10,5,4/E:(30,31)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,23.2,24.2,25.2,27.1,28.1,30.1,31.1,33.1,34.1/rA:50ClClClSSO1OOO1O1O1O1O1NN2N2N2NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s4;s4;s5;s5;;;s14;;s16;;s16;s15s19;s6s14s19;s14;s20;s1s22;s22;s4;s2s25s26;s24s26;s17;s5s29;s29;s18s31;s30;s32s33;s13s18;s3s35;s19;s23;s23;s23;s25;s28;s31;s33;s34;s18;s7;s8;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1621628 0.0307122 0.0290002</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= 34980 NPrTT= 175138 LenC2= 22867 LenP2D= 65487.</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= 428 RedAO= T EigKep= 3.87D-04 NBF= 428</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 428 1.00D-06 EigRej= -1.00D+00 NBFU= 428</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= 361 361 361 361 362 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">-3742.10223211965</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3742.20264645674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100414337096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3736.26430119596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.938345260784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3742.19073953742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.926438341459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3739.84278293885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.347956598569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.27515169925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.432368760401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.24910408232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.026047616931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.27662732678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027523244466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43126679429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154639467506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43429785569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003031061402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43609008882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001792233124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43688098925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000790900431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43700147449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120485245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43702678902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025314530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43706352355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036734531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43707133124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007807685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43726156071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000190229475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43725345896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008101753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43725753110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004072139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43727311805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015586953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43727850870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005390651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43727870826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43727873489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43727873569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43727873601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43727873594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3743.43727873573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000211</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">-3743.43727874</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.730624465909e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.832812459842e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.106924293608e+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=      574030 IEndB=      574030 NGot=   402653184 MDV=   402279407</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402279407 LenY=   402095782</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= 402652252 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= 530000000 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= 4.20D-14 1.00D-09 XBig12= 1.42D+03 1.38D+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= 4.20D-14 1.00D-09 XBig12= 6.32D+02 3.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 4.20D-14 1.00D-09 XBig12= 2.09D+00 1.57D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 4.20D-14 1.00D-09 XBig12= 4.32D-03 7.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">143 vectors produced by pass 4 Test12= 4.20D-14 1.00D-09 XBig12= 1.74D-06 8.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 5 Test12= 4.20D-14 1.00D-09 XBig12= 2.66D-10 1.06D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 6 Test12= 4.20D-14 1.00D-09 XBig12= 5.56D-14 3.09D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 4.20D-14 1.00D-09 XBig12= 1.06D-15 2.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 798 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 395.90 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">585.168 17.928 348.462 15.787 -23.304 254.065</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">963.841 86.126 799.837 23.781 -97.441 583.295</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">PT15634.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-22T16:54:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="152">-100.73706 -100.72808 -100.72784 -88.34108 -88.33274 -18.81887 -18.81136 -18.80139 -18.79462 -18.79367 -18.79229 -18.79218 -18.78544 -14.09916 -14.09364 -14.09248 -14.09080 -14.06910 -10.06169 -10.04421 -10.01380 -10.00919 -10.00384 -10.00316 -10.00202 -10.00138 -9.99789 -9.99202 -9.98451 -9.98125 -9.96683 -9.96636 -9.96248 -9.95659 -9.95399 -9.91890 -9.21565 -9.20694 -9.20669 -7.93002 -7.92282 -7.04128 -7.03322 -7.03314 -7.02836 -7.02711 -7.01887 -7.01848 -7.01814 -7.01781 -5.94962 -5.94873 -5.94750 -5.94233 -5.94154 -5.94012 -1.01992 -1.01448 -1.01237 -1.00681 -0.99638 -0.96545 -0.93388 -0.92831 -0.91895 -0.91127 -0.90942 -0.86662 -0.84527 -0.83046 -0.81589 -0.81389 -0.78387 -0.77854 -0.75375 -0.74106 -0.73118 -0.69756 -0.69607 -0.68919 -0.67800 -0.66257 -0.64077 -0.61930 -0.60752 -0.60325 -0.58619 -0.56812 -0.55796 -0.53708 -0.52948 -0.51125 -0.50335 -0.50015 -0.49401 -0.48750 -0.48260 -0.48005 -0.47600 -0.47266 -0.46700 -0.44580 -0.44079 -0.43664 -0.42860 -0.42411 -0.42387 -0.42333 -0.42139 -0.41895 -0.40986 -0.40772 -0.40356 -0.40093 -0.39757 -0.39326 -0.39153 -0.38933 -0.38240 -0.38017 -0.37587 -0.36855 -0.36794 -0.35802 -0.35683 -0.34314 -0.33601 -0.32532 -0.31365 -0.30161 -0.29779 -0.29710 -0.29645 -0.29426 -0.29145 -0.28983 -0.28711 -0.28438 -0.28089 -0.27827 -0.27602 -0.27309 -0.27241 -0.26375 -0.26356 -0.25665 -0.25432 -0.25411 -0.24639 -0.24018 -0.23005 -0.22602</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="276">-0.15610 -0.14247 -0.13092 -0.11022 -0.10661 -0.09517 -0.08149 -0.07757 -0.07465 -0.07267 -0.06449 -0.04089 -0.04030 -0.03409 -0.03327 -0.02795 -0.00526 0.00184 0.00585 0.03532 0.03837 0.04169 0.04638 0.05319 0.06129 0.07029 0.07862 0.08648 0.08824 0.10325 0.10662 0.11600 0.12520 0.13297 0.13320 0.13839 0.13969 0.14125 0.14622 0.15131 0.15592 0.15681 0.16463 0.17069 0.18320 0.18959 0.19550 0.20467 0.20996 0.21346 0.21655 0.22306 0.23160 0.23286 0.23561 0.23923 0.24542 0.25060 0.25135 0.25605 0.26177 0.26687 0.27752 0.27891 0.28207 0.28894 0.29154 0.29895 0.30655 0.30873 0.31367 0.31781 0.32098 0.32334 0.32569 0.33386 0.33773 0.33967 0.34427 0.34743 0.34892 0.35702 0.36420 0.36464 0.36790 0.36868 0.37996 0.38387 0.38621 0.39043 0.39479 0.39676 0.40023 0.40775 0.41522 0.41883 0.42695 0.43351 0.43963 0.44149 0.45363 0.45443 0.46133 0.46803 0.47414 0.47972 0.48838 0.48982 0.50477 0.51280 0.51988 0.52539 0.53427 0.53767 0.54148 0.54681 0.54891 0.55431 0.56125 0.56667 0.56906 0.56997 0.57917 0.58818 0.58972 0.59252 0.59667 0.59954 0.60483 0.61267 0.61311 0.62581 0.62921 0.63827 0.63981 0.66254 0.66432 0.67062 0.67870 0.68463 0.68947 0.69780 0.70400 0.70901 0.71144 0.71915 0.73435 0.74193 0.74622 0.74979 0.75194 0.76686 0.77120 0.77592 0.78150 0.78803 0.79277 0.80052 0.80307 0.80967 0.81831 0.82226 0.82644 0.83214 0.85019 0.85812 0.86149 0.86809 0.87172 0.88264 0.88773 0.90414 0.90742 0.91991 0.92505 0.92776 0.93658 0.94659 0.96419 0.96885 0.97276 0.98382 0.98923 1.00309 1.00847 1.01078 1.03480 1.03792 1.05688 1.06702 1.07977 1.08541 1.09585 1.11346 1.11907 1.14145 1.15718 1.16762 1.20241 1.22693 1.24764 1.26304 1.26941 1.27987 1.30505 1.31371 1.32770 1.34775 1.38967 1.39753 1.41564 1.42620 1.43965 1.44833 1.49357 1.52034 1.61354 1.62975 1.66382 1.72459 4.99890 5.02219 5.04096 5.05252 5.07007 5.11209 5.85335 5.86238 5.86351 5.87316 5.88902 5.88955 5.89086 5.89884 5.91111 7.29294 7.35686 8.66116 8.82059 8.85186 22.22809 22.23362 22.35311 22.40348 22.46178 22.48665 22.50786 22.53008 22.53756 22.56272 22.59829 22.60876 22.61952 22.62269 22.65871 22.67151 22.73433 22.75384 31.37967 31.44794 31.47529 31.49011 31.53908 41.34346 41.34726 41.40092 41.40700 41.44785 41.45843 41.49448 41.53561 191.52761 191.59240 217.54057 217.72626 217.75816</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 Cl Cl S S O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">0.020759 0.037615 -0.056352 1.004270 1.022037 -0.161368 -0.550119 -0.547592 -0.493958 -0.484173 -0.530714 -0.507478 -0.231900 -0.319481 -0.008419 -0.030603 -0.051635 -0.446258 -0.438623 0.231057 0.199659 0.690700 -0.773056 -0.369940 -0.253078 -0.019466 -0.158099 -0.220645 0.331469 -0.254639 -0.569355 0.547563 -0.187714 -0.352489 0.263954 -0.670061 0.304835 0.279258 0.254907 0.230317 0.332063 0.322043 0.270316 0.306580 0.323979 0.333725 0.387270 0.381116 0.306300 0.305422</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl Cl Cl S S O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.020759 0.037615 -0.056352 1.004270 1.022037 -0.161368 -0.162849 -0.166476 -0.493958 -0.484173 -0.530714 -0.507478 -0.231900 -0.319481 -0.008419 -0.030603 -0.051635 -0.112533 -0.133788 0.231057 0.199659 0.690700 -0.008573 -0.369940 0.078986 -0.019466 -0.158099 0.101398 0.331469 -0.254639 -0.299039 0.547563 0.118866 -0.028510 0.263954 -0.058339</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.28824029e+00 1.57707483e+00 -2.39071576e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.85167672e+02 1.79277461e+01 3.48461881e+02 1.57867284e+01 -2.33042128e+01 2.54065003e+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">-5.8855 -1.0588 0.0006 0.0014 0.0017 0.3230 9.9291 13.2246 16.3771</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">9.8791 13.2185 16.3427 28.1645 33.4364 43.6456 46.2950 49.1918 56.8321 65.9596 71.4956 80.9039 89.1755 91.9650 95.8741 110.4365 122.5025 124.7413 135.2867 140.0239 143.4607 171.9133 175.0733 179.8382 184.4300 188.3484 202.5016 212.7420 229.5573 232.7453 249.3775 252.3078 259.7605 279.8069 283.0066 292.2423 310.9053 312.8986 321.4626 323.3314 332.4363 347.4388 351.2306 362.4928 373.6697 386.2926 389.9590 410.1957 420.9422 447.1928 461.1236 464.8916 468.8424 492.9965 517.9377 540.0721 541.4543 556.8365 560.1088 571.4362 590.3009 609.8942 622.9956 637.6721 650.0082 656.1798 676.5508 691.3074 715.1634 729.4498 738.2284 744.5859 754.0706 793.4114 819.7285 821.4537 841.5258 875.2251 885.5582 891.5831 904.0926 907.4547 917.5725 921.4547 929.9596 935.4981 958.7914 972.8564 982.1169 988.6625 1005.6289 1020.6616 1038.3181 1045.9125 1054.7507 1068.7544 1102.7391 1107.0872 1130.5324 1132.2604 1154.5485 1166.5612 1171.7171 1216.2415 1233.0014 1246.0684 1248.0411 1261.6673 1290.7605 1295.3934 1327.0459 1367.5213 1372.7657 1380.5825 1399.3890 1402.2698 1416.2051 1419.4860 1450.0866 1453.3386 1459.6366 1462.8345 1523.9854 1560.8429 1576.3749 1580.7453 1586.1510 1599.5207 1617.8355 1672.2392 2979.5840 3001.3215 3060.0871 3071.2679 3114.2279 3146.9372 3152.8151 3155.3243 3157.4136 3165.1040 3196.8342 3423.1633 3445.4826 3480.4396</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">13.2653 12.3491 12.4456 11.7843 10.9390 7.7035 7.9595 6.5979 10.4756 13.2814 3.6400 8.8263 7.0476 10.4181 5.1075 9.0635 7.0094 5.8990 2.4639 5.3647 10.8422 12.1104 11.6119 5.2443 4.6956 1.3122 7.9412 4.5001 4.2400 7.1536 5.4022 4.3520 7.5118 2.7165 6.6533 5.1371 6.1568 12.2483 6.6721 7.4058 3.6137 9.9000 4.8856 8.6724 5.8889 7.8808 11.4147 9.4645 10.8386 8.9815 3.6013 4.0635 4.9631 5.8637 6.7262 8.1213 11.2689 9.6131 3.3900 9.2675 5.9600 5.9106 8.4306 5.1968 6.4412 7.2603 6.2773 6.6378 4.2596 4.8490 2.6030 7.2038 1.3617 7.0076 13.3940 8.2385 12.2328 1.3463 1.7951 3.8398 1.4879 1.7374 3.6843 1.9614 5.8538 3.5912 7.6954 4.1960 3.9162 3.1213 1.3317 3.7075 5.1713 3.5928 2.4937 1.2745 1.9540 1.2225 1.8738 3.9297 1.1133 1.5465 1.5804 3.2499 1.5200 1.5752 1.2220 1.1973 3.8745 2.2147 4.8403 4.9418 4.6528 4.3075 1.7966 5.5844 6.3483 1.0965 1.1138 2.9867 1.5542 1.7635 2.6633 10.2621 6.8201 4.5515 6.5617 5.4258 6.0032 12.9009 1.0377 1.0822 1.0972 1.0567 1.0987 1.0924 1.1091 1.0911 1.0922 1.0942 1.0950 1.0653 1.0768 1.0662</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0008 0.0013 0.0020 0.0055 0.0072 0.0086 0.0101 0.0094 0.0199 0.0340 0.0110 0.0340 0.0330 0.0519 0.0277 0.0651 0.0620 0.0541 0.0266 0.0620 0.1315 0.2109 0.2097 0.0999 0.0941 0.0274 0.1919 0.1200 0.1316 0.2283 0.1979 0.1632 0.2986 0.1253 0.3140 0.2585 0.3506 0.7065 0.4062 0.4562 0.2353 0.7041 0.3551 0.6714 0.4845 0.6929 1.0227 0.9383 1.1315 1.0583 0.4512 0.5174 0.6428 0.8397 1.0631 1.3957 1.9465 1.7562 0.6266 1.7830 1.2236 1.2954 1.9279 1.2450 1.6035 1.8418 1.6929 1.8690 1.2836 1.5202 0.8358 2.3531 0.4562 2.5991 5.3027 3.2754 5.1040 0.6076 0.8294 1.7984 0.7166 0.8430 1.8276 0.9812 2.9827 1.8517 4.1680 2.3398 2.2256 1.7975 0.7935 2.2756 3.2848 2.3156 1.6345 0.8577 1.4000 0.8828 1.4111 2.9683 0.8743 1.2400 1.2784 2.8325 1.3616 1.4410 1.1214 1.1229 3.8033 2.1896 5.0222 5.4451 5.1661 4.8373 2.0729 6.4698 7.5017 1.3017 1.3799 3.7168 1.9509 2.2234 3.6445 14.7300 9.9852 6.7008 9.7265 8.1788 9.2577 21.2553 5.4280 5.7436 6.0534 5.8725 6.2782 6.3737 6.4956 6.4006 6.4156 6.4583 6.5931 7.3547 7.5319 7.6096</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="144">0.0738 0.7033 0.3761 0.5097 0.7342 1.6279 2.4560 1.5782 0.0299 0.4120 7.2022 1.8294 7.1707 0.5910 4.1961 0.6349 4.9697 12.0270 72.5940 4.5495 1.8363 1.8932 3.3208 0.6219 8.6630 2.2753 3.1033 9.3756 5.7826 4.3360 24.0791 19.3258 17.3930 33.5308 18.7323 3.6712 9.8139 3.9277 12.9419 14.8778 16.0732 15.6678 19.6866 14.9062 5.9489 74.3225 10.8684 6.4710 9.4507 41.4374 4.2156 6.2014 38.9844 28.1164 12.6323 46.6518 54.7030 182.1733 15.7425 45.3774 9.5140 4.0251 3.5039 32.4210 0.4385 11.3651 9.5037 75.3281 6.6520 5.7785 2.6463 85.7840 35.3187 4.9017 46.2882 32.1303 107.8690 34.7162 2.0992 2.4298 17.8174 6.3205 137.1803 33.4323 54.4151 63.4136 54.3478 14.8893 75.0511 20.8676 0.7526 23.9368 32.1140 38.7297 77.8661 82.2045 55.8097 57.7019 8.6709 104.0512 0.3837 14.3953 7.8110 10.9438 29.4850 12.0883 13.4380 14.5850 124.6896 124.8069 71.2369 58.4532 129.7849 75.7427 49.7771 40.3758 9.1525 24.4255 12.6606 28.4915 52.8425 149.0728 829.7754 18.6588 76.5126 110.2431 78.7528 174.8063 100.0190 153.8514 10.4230 7.7596 8.7135 1.7661 7.2702 2.9027 0.0954 11.5605 32.8826 14.4431 16.6418 44.4800 134.6184 63.3990</array>
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                        x3="5.585359"
                        y3="0.765394"
                        z3="0.660274"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.312978"
                        y3="1.358594"
                        z3="0.556046"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.758932"
                        y3="-0.628353"
                        z3="0.673048"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.101725"
                        y3="-0.606821"
                        z3="-0.059837"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.81814"
                        y3="0.322283"
                        z3="-1.096684"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.393794"
                        y3="-0.606112"
                        z3="0.503006"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.399749"
                        y3="0.270622"
                        z3="0.022506"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.800377"
                        y3="1.199703"
                        z3="-1.57961"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.098983"
                        y3="1.178113"
                        z3="-1.02939"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-7.805075"
                        y3="0.935354"
                        z3="0.336077"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-9.063106"
                        y3="0.657464"
                        z3="1.164341"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.413505"
                        y3="-3.188434"
                        z3="1.097543"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.44007"
                        y3="-3.550322"
                        z3="-2.402004"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.154007"
                        y3="-4.37883"
                        z3="-2.437925"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.138963"
                        y3="-4.944123"
                        z3="-1.323593"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.188708"
                        y3="0.959645"
                        z3="0.299974"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.764364"
                        y3="-1.048837"
                        z3="0.778707"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.584738"
                        y3="-1.312097"
                        z3="1.319213"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.545639"
                        y3="1.911585"
                        z3="-2.37162"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.869144"
                        y3="1.858515"
                        z3="-1.396052"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.787202"
                        y3="-0.483323"
                        z3="1.400041"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.342886"
                        y3="3.322248"
                        z3="2.527221"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.726345"
                        y3="-0.497621"
                        z3="-3.914173"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-9.355153"
                        y3="1.570106"
                        z3="1.704097"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.876156"
                        y3="0.33628"
                        z3="0.497323"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a8 a48" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">584.7103000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H14Cl3N5O8S2/c1-8-17(18(28)26(25-8)13-5-11(21)15(6-10(13)20)36(32,33)34)24-23-12-4-9(22-16(27)7-19)2-3-14(12)35(29,30)31/h2-6,17,22,29,32H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,34,33,31,25,28,36,20,32,24,27,29,22,30,26,35,19,21,3,1,2,18,17,16,15,14,13,6,8,11,12,7,9,10,5,4/E:(30,31)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,23.2,24.2,25.2,27.1,28.1,30.1,31.1,33.1,34.1/rA:50ClClClSSO1OOO1O1O1O1O1NN2N2N2NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s4;s4;s5;s5;;;s14;;s16;;s16;s15s19;s6s14s19;s14;s20;s1s22;s22;s4;s2s25s26;s24s26;s17;s5s29;s29;s18s31;s30;s32s33;s13s18;s3s35;s19;s23;s23;s23;s25;s28;s31;s33;s34;s18;s7;s8;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
