<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000175066</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="-3.8194"
                        y3="3.8826"
                        z3="-0.7457"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="7.1286"
                        y3="1.6207"
                        z3="-0.8387"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.1607"
                        y3="-4.2568"
                        z3="1.4673"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-4.3958"
                        y3="-2.2630"
                        z3="0.3136"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.6277"
                        y3="0.6922"
                        z3="1.8731"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.8127"
                        y3="-2.4112"
                        z3="1.8870"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.3481"
                        y3="-1.2946"
                        z3="0.9348"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.5299"
                        y3="-2.7251"
                        z3="-0.4733"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.0796"
                        y3="-2.8587"
                        z3="0.1437"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.6056"
                        y3="2.0192"
                        z3="0.1686"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.2396"
                        y3="3.1058"
                        z3="-0.5963"/>
                  <atom elementType="N"
                        id="a12"
                        x3="1.6408"
                        y3="1.8415"
                        z3="0.3218"/>
                  <atom elementType="N"
                        id="a13"
                        x3="2.4439"
                        y3="1.4957"
                        z3="1.2194"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.5125"
                        y3="2.5843"
                        z3="0.8545"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.0458"
                        y3="3.4462"
                        z3="-0.2265"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.6146"
                        y3="1.6195"
                        z3="1.0809"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.8473"
                        y3="1.4357"
                        z3="-0.0259"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.9855"
                        y3="0.0675"
                        z3="0.2076"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.7086"
                        y3="4.5923"
                        z3="-0.8066"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.2220"
                        y3="-0.5504"
                        z3="0.0212"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.9457"
                        y3="2.1859"
                        z3="-0.4457"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.3203"
                        y3="0.1999"
                        z3="-0.3986"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.1823"
                        y3="1.5680"
                        z3="-0.6321"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.5162"
                        y3="0.7807"
                        z3="0.6602"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.4512"
                        y3="-0.6063"
                        z3="0.5272"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.6533"
                        y3="1.4693"
                        z3="0.2379"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.5234"
                        y3="-1.3047"
                        z3="-0.0282"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.7254"
                        y3="0.7710"
                        z3="-0.3175"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.6605"
                        y3="-0.6162"
                        z3="-0.4506"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.6633"
                        y3="-2.0316"
                        z3="-0.0158"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.5051"
                        y3="-3.4113"
                        z3="0.1142"/>
                  <atom elementType="C"
                        id="a32"
                        x3="1.1249"
                        y3="-1.3687"
                        z3="-1.1188"/>
                  <atom elementType="C"
                        id="a33"
                        x3="0.8087"
                        y3="-4.1281"
                        z3="-0.8589"/>
                  <atom elementType="C"
                        id="a34"
                        x3="0.4286"
                        y3="-2.0856"
                        z3="-2.0918"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.2704"
                        y3="-3.4653"
                        z3="-1.9619"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.7247"
                        y3="3.1755"
                        z3="1.7504"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.1359"
                        y3="-0.5384"
                        z3="0.5052"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.6095"
                        y3="4.2237"
                        z3="-1.3036"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.9956"
                        y3="5.2792"
                        z3="-0.0064"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.0905"
                        y3="5.1253"
                        z3="-1.5338"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.2948"
                        y3="-0.2580"
                        z3="-0.5432"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.0485"
                        y3="2.1388"
                        z3="-0.9573"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.7002"
                        y3="2.5509"
                        z3="0.3442"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.4964"
                        y3="-2.3861"
                        z3="-0.1308"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.4892"
                        y3="-1.1735"
                        z3="-0.8796"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.9376"
                        y3="-3.3365"
                        z3="2.2036"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.2287"
                        y3="-0.2958"
                        z3="-1.2415"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.6764"
                        y3="-5.2036"
                        z3="-0.7718"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.0073"
                        y3="-1.5692"
                        z3="-2.9493"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.2729"
                        y3="-4.0231"
                        z3="-2.7190"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
               </bondArray>
               <formula concise="C 22 H 15 Cl 3 N 4 O 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">538.6831999999999</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/C22H15Cl3N4O5S/c1-12-21(22(30)29(28-12)18-11-14(35(31,32)33)7-8-15(18)24)27-26-17-10-13(23)6-9-20(17)34-19-5-3-2-4-16(19)25/h2-11,21,31H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,35,34,33,32,29,22,23,27,26,18,15,28,20,21,31,24,17,30,25,14,16,2,1,3,13,12,11,10,5,6,8,9,7,4/E:(32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,26.2,27.2,28.2,30.1,32.1,33.1/rA:50ClClClSO1OOO1O1NN2N2N2CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;;s4;s4;;s10;;s12;s12;s11s14;s5s10s14;s10;s17;s15;s4s18;s1s17;s20;s21s22;s13;s7s24;s24;s25;s2s26;s27s28;s7;s3s30;s30;s31;s32;s33s34;s14;s18;s19;s19;s19;s22;s23;s26;s27;s29;s6;s32;s33;s34;s35;/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-13022.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=000175066.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">000175066</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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">3 3 3 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 3 4 4 4 4 5 6 7 7 10 10 10 11 12 12 13 14 14 14 15 17 17 18 18 19 19 19 20 21 22 22 23 24 24 25 26 26 27 27 28 29 30 30 31 32 32 33 33 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">21 28 31 6 8 9 20 16 46 25 30 11 16 17 15 13 14 24 15 16 36 19 18 21 20 37 38 39 40 22 23 23 41 42 25 26 27 28 43 29 44 29 45 31 32 33 34 47 35 48 35 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.7276 1.7212 1.725 1.6344 1.4557 1.4547 1.7461 1.2197 0.9859 1.3626 1.3841 1.3783 1.405 1.3857 1.2953 1.2531 1.4521 1.4049 1.491 1.5008 1.0942 1.4897 1.3948 1.3948 1.3948 1.0851 1.0929 1.0929 1.0931 1.3948 1.3949 1.3947 1.0864 1.0871 1.3949 1.3948 1.3949 1.3948 1.0878 1.3948 1.0866 1.3951 1.0869 1.3948 1.395 1.3949 1.3948 1.0849 1.3949 1.0871 1.3948 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">6 6 6 8 8 9 4 25 11 11 16 10 13 12 12 12 12 15 15 16 11 11 14 5 5 10 10 10 18 17 17 20 15 15 15 38 38 39 4 4 18 1 1 17 20 20 23 21 21 22 13 13 25 7 7 24 24 24 28 25 25 29 2 2 26 27 27 28 7 7 31 3 3 30 30 30 34 31 31 35 32 32 35 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">4 4 4 4 4 4 6 7 10 10 10 11 12 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">8 9 20 9 20 20 46 30 16 17 17 15 14 24 15 16 36 16 36 36 14 19 19 10 14 14 18 21 21 20 37 37 38 39 40 39 40 40 18 22 22 17 23 23 23 41 41 22 42 42 25 26 26 24 27 27 28 43 43 29 44 44 26 29 29 28 45 45 31 32 32 30 33 33 34 47 47 35 48 48 35 49 49 34 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">107.0307 107.824 105.994 120.7835 107.3611 106.9799 115.2487 117.6492 113.4103 119.4739 127.1123 107.0663 112.1091 110.151 108.704 108.061 115.219 101.5237 110.7271 111.6833 113.5892 123.8999 122.5093 129.0823 126.4976 104.4103 118.5767 121.4277 119.9956 120.0001 121.0669 118.9065 109.5753 109.354 110.3548 109.1745 109.1485 109.2139 120.0249 119.9766 119.9986 121.5276 118.4665 120.0059 120.0091 121.3096 118.6798 119.9908 120.9136 119.0956 120.5601 119.4386 120.0013 120.7625 119.2384 119.9991 120.0011 119.7637 120.2352 120.0043 121.116 118.8766 120.0031 119.9938 120.0031 119.9911 119.2096 120.7992 121.2523 118.7489 119.9988 120.9869 119.0186 119.9945 120.0006 121.4979 118.5007 120.0089 120.8811 119.11 120.0042 120.0037 119.9919 119.9931 120.0163 119.9905</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="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">8 9 20 6 6 8 8 9 9 30 30 25 25 16 17 11 11 17 17 11 11 16 16 10 10 14 13 13 13 12 12 12 12 16 16 36 36 12 12 15 15 36 36 11 11 11 14 14 14 10 10 21 21 10 10 18 18 17 17 37 37 4 4 18 18 1 1 17 17 20 20 41 41 13 13 26 26 13 13 25 25 7 7 24 24 24 24 43 43 25 25 44 44 2 2 26 26 7 7 32 32 7 7 31 31 3 3 30 30 30 30 47 47 31 31 48 48 32 32 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">4 4 4 4 4 4 4 4 4 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">6 6 6 20 20 20 20 20 20 25 25 30 30 11 11 16 16 16 16 17 17 17 17 15 15 13 14 14 14 24 24 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">46 46 46 18 22 18 22 18 22 24 27 31 32 15 15 5 14 5 14 18 21 18 21 14 19 24 15 16 36 25 26 11 19 11 19 11 19 5 10 5 10 5 10 38 39 40 38 39 40 20 37 20 37 1 23 1 23 4 22 4 22 23 41 23 41 22 42 22 42 21 42 21 42 7 27 7 27 28 43 28 43 29 44 29 44 2 29 2 29 28 45 28 45 27 45 27 45 3 33 3 33 34 47 34 47 35 48 35 48 35 49 35 49 34 50 34 50 33 50 33 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">66.2735 -65.0831 -179.368 89.9843 -89.9994 -155.8842 24.1321 -24.8791 155.1372 120.0057 -60.0048 119.9971 -60.0849 -0.1447 -179.5099 -178.8215 0.0856 0.4855 179.3926 149.2676 -30.7406 -30.002 149.9899 0.1429 -179.4058 179.945 155.4384 -95.1565 30.5159 -90.0765 90.0039 113.6808 -66.7634 -0.0898 179.466 -118.7963 60.7595 64.6937 -114.251 178.9439 -0.0007 -63.0368 118.0185 -116.9462 123.425 3.2693 63.5443 -56.0845 -176.2403 179.9967 -1.8966 0.0048 178.1114 -0.0201 -179.9954 179.9716 -0.0036 -179.9882 -0.0045 1.8643 -178.152 179.9869 0.4542 0.0032 -179.5295 -179.9737 -0.0804 0.0023 179.8956 -0.002 -179.8973 179.5429 -0.3524 0.0678 -179.9216 179.987 -0.0024 179.9249 -0.0296 0.0048 -179.9497 -179.9909 -0.6372 -0.0014 179.3523 179.9976 -0.0034 -0.0481 179.9509 0.0028 179.8732 -179.3653 0.5051 179.9986 0.1303 -0.0004 -179.8687 -0.1035 179.9274 179.9796 0.0105 -179.9318 -0.2601 -0.0128 179.659 -179.9754 0.0605 -0.0057 -179.9698 0.0104 179.8488 -179.6711 0.1673 0.0034 -179.9241 179.968 0.0406 -0.0057 179.9218 -179.8441 0.0833</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">270</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= 32896 NPrTT= 165801 LenC2= 25062 LenP2D= 73000.</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= 412 RedAO= T EigKep= 4.27D-04 NBF= 412</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412</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 34 out of a maximum of 270</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">0.00078 0.00257 0.00380 0.00640 0.00884 0.00953 0.01145 0.01224 0.01562 0.01705 0.01792 0.02013 0.02061 0.02098 0.02129 0.02141 0.02145 0.02150 0.02155 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02160 0.02162 0.02168 0.02173 0.02177 0.02191 0.02200 0.02273 0.02360 0.02427 0.02519 0.03027 0.03834 0.05341 0.06305 0.06617 0.07334 0.07439 0.08279 0.09848 0.10793 0.11967 0.13128 0.14333 0.15274 0.15704 0.15786 0.15927 0.15979 0.15987 0.15999 0.16000 0.16007 0.16010 0.16015 0.16023 0.16028 0.16111 0.16288 0.18960 0.20410 0.21735 0.22025 0.22331 0.22537 0.22757 0.22886 0.23396 0.23693 0.24080 0.24296 0.24388 0.24613 0.24810 0.24950 0.24986 0.25011 0.25155 0.25331 0.25486 0.26358 0.27822 0.28188 0.30107 0.31063 0.32065 0.32164 0.32797 0.32940 0.33570 0.33850 0.34440 0.34460 0.34471 0.34630 0.35076 0.35132 0.35156 0.35177 0.35216 0.35249 0.35283 0.35389 0.35445 0.35557 0.36671 0.38149 0.40861 0.42033 0.42318 0.42428 0.42488 0.43220 0.43815 0.45070 0.45900 0.46110 0.46418 0.46445 0.46474 0.46496 0.46509 0.46573 0.46602 0.46623 0.47296 0.48091 0.50103 0.50228 0.50788 0.53160 0.55302 0.60979 0.65697 0.73366 0.84204 0.93125 0.95355 2.97941</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.74811657D-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">0.00125235 0.00000145 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000059 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="260">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 D117 D118 D119 D120 D121</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">0.000244 0.000040 0.007735 0.001252</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">-2.830504e-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="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 3 4 4 4 4 5 6 7 7 10 10 10 11 12 12 13 14 14 14 15 17 17 18 18 19 19 19 20 21 22 22 23 24 24 25 26 26 27 27 28 29 30 30 31 32 32 33 33 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">21 28 31 6 8 9 20 16 46 25 30 11 16 17 15 13 14 24 15 16 36 19 18 21 20 37 38 39 40 22 23 23 41 42 25 26 27 28 43 29 44 29 45 31 32 33 34 47 35 48 35 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.8056 1.8182 1.8196 1.8475 1.6135 1.6219 1.8746 1.2476 1.002 1.4091 1.4077 1.4405 1.4154 1.4198 1.3201 1.2992 1.4932 1.4346 1.5266 1.5567 1.1085 1.4953 1.4166 1.4207 1.3989 1.0947 1.1063 1.1063 1.1014 1.4035 1.4097 1.4105 1.094 1.0931 1.43 1.4202 1.4109 1.4023 1.0935 1.4113 1.0942 1.4108 1.0933 1.4149 1.413 1.4064 1.4126 1.0945 1.4152 1.0951 1.4127 1.0952 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</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">6 6 6 8 8 9 4 25 11 11 16 10 13 12 12 12 12 15 15 16 11 11 14 5 5 10 10 10 18 17 17 20 15 15 15 38 38 39 4 4 18 1 1 17 20 20 23 21 21 22 13 13 25 7 7 24 24 24 28 25 25 29 2 2 26 27 27 28 7 7 31 3 3 30 30 30 34 31 31 35 32 32 35 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">4 4 4 4 4 4 6 7 10 10 10 11 12 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">8 9 20 9 20 20 46 30 16 17 17 15 14 24 15 16 36 16 36 36 14 19 19 10 14 14 18 21 21 20 37 37 38 39 40 39 40 40 18 22 22 17 23 23 23 41 41 22 42 42 25 26 26 24 27 27 28 43 43 29 44 44 26 29 29 28 45 45 31 32 32 30 33 33 34 47 47 35 48 48 35 49 49 34 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">110.1599 107.0023 97.2292 120.1892 108.6276 111.1872 106.779 121.1714 113.5545 119.6409 126.5883 107.1382 111.4599 114.8394 110.4674 109.2054 111.1219 101.9521 113.2612 110.4281 113.1958 122.2198 124.5574 126.9916 128.8492 104.1533 118.6945 122.5689 118.7361 118.1505 119.9259 121.9181 110.3177 111.1569 110.3706 107.1244 108.912 108.8714 118.2669 117.4387 124.219 120.42 118.0257 121.5372 117.3455 120.9396 121.7148 119.9841 119.6309 120.3775 126.2463 114.5675 119.0633 120.8618 118.4201 119.9435 119.7483 118.4108 121.8395 120.8302 118.6973 120.4684 119.2005 119.1251 121.6648 118.6668 120.6784 120.641 116.7566 123.8153 119.4277 119.1239 119.677 121.1946 119.6634 119.6922 120.6437 119.195 119.584 121.2149 120.5324 119.3287 120.138 119.9853 119.4303 120.584</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">8 9 20 6 6 8 8 9 9 30 30 25 25 16 17 11 11 17 17 11 11 16 16 10 10 14 13 13 13 12 12 12 12 16 16 36 36 12 12 15 15 36 36 11 11 11 14 14 14 10 10 21 21 10 10 18 18 17 17 37 37 4 4 18 18 1 1 17 17 20 20 41 41 13 13 26 26 13 13 25 25 7 7 24 24 24 24 43 43 25 25 44 44 2 2 26 26 7 7 32 32 7 7 31 31 3 3 30 30 30 30 47 47 31 31 48 48 32 32 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">4 4 4 4 4 4 4 4 4 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">6 6 6 20 20 20 20 20 20 25 25 30 30 11 11 16 16 16 16 17 17 17 17 15 15 13 14 14 14 24 24 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">46 46 46 18 22 18 22 18 22 24 27 31 32 15 15 5 14 5 14 18 21 18 21 14 19 24 15 16 36 25 26 11 19 11 19 11 19 5 10 5 10 5 10 38 39 40 38 39 40 20 37 20 37 1 23 1 23 4 22 4 22 23 41 23 41 22 42 22 42 21 42 21 42 7 27 7 27 28 43 28 43 29 44 29 44 2 29 2 29 28 45 28 45 27 45 27 45 3 33 3 33 34 47 34 47 35 48 35 48 35 49 35 49 34 50 34 50 33 50 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">99.6531 -32.601 -147.4198 71.3653 -111.6571 -174.4697 2.5079 -40.0602 136.9174 103.3915 -86.6954 178.9881 -0.7922 0.5227 -174.4808 178.3898 -0.7894 -7.0198 173.801 122.9764 -56.7573 -51.3171 128.9492 0.0112 178.2009 177.4055 126.2631 -122.3853 -0.3265 -30.8548 153.2425 115.5085 -62.6319 -0.4622 -178.6025 -119.1037 62.756 64.6666 -116.1752 -178.4468 0.7114 -57.8091 121.3491 -119.2259 122.0905 1.1824 58.7536 -59.93 179.1619 -178.1404 1.0278 1.6036 -179.2282 -3.8565 177.6774 176.4099 -2.0562 176.2788 -0.4771 -2.8719 -179.6278 -177.0562 2.8165 -0.2757 179.5971 -177.1907 1.8178 1.3109 -179.6807 -0.1322 -179.1332 179.9961 0.9951 -7.0835 -176.8441 168.653 -1.1076 179.2473 -1.1764 3.0272 -177.3965 -171.417 7.8456 -1.4085 177.8541 178.6293 -2.508 -0.932 177.9307 1.97 -179.3732 -177.2796 1.3772 178.8601 0.2028 -0.0034 -178.6607 0.7651 -180.0127 -179.4444 -0.2222 179.6216 -0.6917 -0.1531 179.5335 179.6326 0.5163 0.4146 -178.7017 0.3322 179.9763 -179.3514 0.2927 -0.2324 179.9864 178.869 -0.9122 -0.1385 179.64 -179.7797</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.8194"
                                 y3="3.8826"
                                 z3="-0.7457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="7.1286"
                                 y3="1.6207"
                                 z3="-0.8387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.1607"
                                 y3="-4.2568"
                                 z3="1.4673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-4.3958"
                                 y3="-2.2630"
                                 z3="0.3136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.6277"
                                 y3="0.6922"
                                 z3="1.8731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.8127"
                                 y3="-2.4112"
                                 z3="1.8870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.3481"
                                 y3="-1.2946"
                                 z3="0.9348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.5299"
                                 y3="-2.7251"
                                 z3="-0.4733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.0796"
                                 y3="-2.8587"
                                 z3="0.1437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.6056"
                                 y3="2.0192"
                                 z3="0.1686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.2396"
                                 y3="3.1058"
                                 z3="-0.5963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="1.6408"
                                 y3="1.8415"
                                 z3="0.3218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="2.4439"
                                 y3="1.4957"
                                 z3="1.2194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.5125"
                                 y3="2.5843"
                                 z3="0.8545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.0458"
                                 y3="3.4462"
                                 z3="-0.2265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.6146"
                                 y3="1.6195"
                                 z3="1.0809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.8473"
                                 y3="1.4357"
                                 z3="-0.0259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.9855"
                                 y3="0.0675"
                                 z3="0.2076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.7086"
                                 y3="4.5923"
                                 z3="-0.8066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.2220"
                                 y3="-0.5504"
                                 z3="0.0212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.9457"
                                 y3="2.1859"
                                 z3="-0.4457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.3203"
                                 y3="0.1999"
                                 z3="-0.3986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.1823"
                                 y3="1.5680"
                                 z3="-0.6321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.5162"
                                 y3="0.7807"
                                 z3="0.6602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.4512"
                                 y3="-0.6063"
                                 z3="0.5272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.6533"
                                 y3="1.4693"
                                 z3="0.2379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.5234"
                                 y3="-1.3047"
                                 z3="-0.0282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.6605"
                                 y3="-0.6162"
                                 z3="-0.4506">
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                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.6633"
                                 y3="-2.0316"
                                 z3="-0.0158">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.5051"
                                 y3="-3.4113"
                                 z3="0.1142">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="1.1249"
                                 y3="-1.3687"
                                 z3="-1.1188">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.8087"
                                 y3="-4.1281"
                                 z3="-0.8589">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="0.4286"
                                 y3="-2.0856"
                                 z3="-2.0918">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.2704"
                                 y3="-3.4653"
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                           </atom>
                           <atom elementType="H"
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                                 x3="0.7247"
                                 y3="3.1755"
                                 z3="1.7504">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.1359"
                                 y3="-0.5384"
                                 z3="0.5052">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
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                                 y3="4.2237"
                                 z3="-1.3036">
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                           <atom elementType="H"
                                 id="a41"
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.0485"
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                                 z3="-0.9573">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
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                                 y3="2.5509"
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                                 id="a44"
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                                 z3="-0.1308">
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                           <atom elementType="H"
                                 id="a45"
                                 x3="6.4892"
                                 y3="-1.1735"
                                 z3="-0.8796">
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                                 id="a46"
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                                 y3="-3.3365"
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                           <atom elementType="H"
                                 id="a47"
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                                 y3="-0.2958"
                                 z3="-1.2415">
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                           <atom elementType="H"
                                 id="a48"
                                 x3="0.6764"
                                 y3="-5.2036"
                                 z3="-0.7718">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.0073"
                                 y3="-1.5692"
                                 z3="-2.9493">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.2729"
                                 y3="-4.0231"
                                 z3="-2.7190">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a48" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a49" order="S"/>
                           <bond atomRefs2="a35 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 15 Cl 3 N 4 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">538.6831999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H15Cl3N4O5S/c1-12-21(22(30)29(28-12)18-11-14(35(31,32)33)7-8-15(18)24)27-26-17-10-13(23)6-9-20(17)34-19-5-3-2-4-16(19)25/h2-11,21,31H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,35,34,33,32,29,22,23,27,26,18,15,28,20,21,31,24,17,30,25,14,16,2,1,3,13,12,11,10,5,6,8,9,7,4/E:(32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,26.2,27.2,28.2,30.1,32.1,33.1/rA:50ClClClSO1OOO1O1NN2N2N2CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;;s4;s4;;s10;;s12;s12;s11s14;s5s10s14;s10;s17;s15;s4s18;s1s17;s20;s21s22;s13;s7s24;s24;s25;s2s26;s27s28;s7;s3s30;s30;s31;s32;s33s34;s14;s18;s19;s19;s19;s22;s23;s26;s27;s29;s6;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.790475 6.821130 6.186742 5.826766 3.407277 3.876757 7.190325 3.394902 2.164653 2.145170 1.087139 9.795112 9.999181 10.789127 11.157329 11.870339 12.039412 8.817625 9.434437 7.986633 9.290044 7.815719 8.505507 7.367674 4.961325 7.944287 7.770822 6.851194 2.444748 0.000000 8.691656 2.856860 7.352224 10.291345 5.846265 10.839646 4.546323 11.539473 9.477830 6.330612 6.039344 3.140649 2.640135 4.218809 4.863309 5.445855 7.638416 8.078114 4.628663 9.451351 8.689577 10.319369 9.979131 2.152979 3.400206 1.087823 3.877575 2.157991 3.403587 5.509235 6.768264 5.503308 7.823060 6.758535 7.818944 4.262877 7.503463 3.881486 4.614174 5.603905 11.382769 10.835049 0.000000 10.432029 4.846034 3.392482 8.904149 6.304597 9.525308 2.634781 10.037874 7.595688 7.531979 7.954832 5.121709 4.593927 6.445708 7.393001 6.605707 8.279317 7.881212 7.968827 8.910858 9.605800 10.155132 10.467256 3.408093 2.166355 3.876166 1.086592 3.393019 2.142416 2.857508 3.171583 3.657630 4.142925 4.525795 4.730399 6.978254 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3.921844 4.252020 2.679885 3.277531 3.633337 4.081316 3.529826 4.592336 4.471170 4.934892 5.600836 5.793664 6.621601 6.704181 3.163538 2.857309 4.126995 3.653084 4.712977 4.513206 2.168921 3.408909 1.084871 3.874185 2.136950 3.388664 4.610358 3.798730 4.535939 5.714931 5.547005 7.555932 7.678912 4.761245 4.034956 5.345483 7.690112 0.000000 10.137649 9.391828 2.848358 5.962586 6.592164 6.707975 4.581195 6.689561 4.521530 7.632871 8.529243 7.194405 7.208991 7.957581 8.697009 7.187063 7.553352 6.492552 9.796015 6.802606 8.722090 8.080687 8.955359 6.776941 5.524679 7.833443 5.527547 7.835473 6.781494 3.406918 2.164273 3.876599 1.087102 3.394956 2.145428 8.750608 5.594984 9.488281 10.515551 10.373529 8.550371 9.958390 8.807309 4.789738 7.074035 6.622391 4.961064 0.000000 7.015811 8.083502 5.600596 5.524053 5.364019 6.879765 4.543235 6.174728 4.556140 5.019897 5.380241 5.000129 5.719151 5.654705 5.707074 5.176590 5.071926 4.647758 6.561026 5.267713 5.999583 6.165964 6.491794 5.555439 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1258597 0.0634894 0.0457724</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                     <matrix cols="412"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.136044"
                                 y3="2.476485"
                                 z3="0.993693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.677329"
                                 y3="-2.444021"
                                 z3="0.168323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.975881"
                                 y3="-1.405492"
                                 z3="0.263529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.511723"
                                 y3="-3.662984"
                                 z3="2.358315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.037231"
                                 y3="-0.82773"
                                 z3="-2.098522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.338223"
                                 y3="-3.154241"
                                 z3="-1.254168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.627296"
                                 y3="-1.576504"
                                 z3="-4.031493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.565965"
                                 y3="-2.745409"
                                 z3="-3.618428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a48" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a49" order="S"/>
                           <bond atomRefs2="a35 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 15 Cl 3 N 4 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">538.6831999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H15Cl3N4O5S/c1-12-21(22(30)29(28-12)18-11-14(35(31,32)33)7-8-15(18)24)27-26-17-10-13(23)6-9-20(17)34-19-5-3-2-4-16(19)25/h2-11,21,31H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,35,34,33,32,29,22,23,27,26,18,15,28,20,21,31,24,17,30,25,14,16,2,1,3,13,12,11,10,5,6,8,9,7,4/E:(32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,26.2,27.2,28.2,30.1,32.1,33.1/rA:50ClClClSO1OOO1O1NN2N2N2CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;;s4;s4;;s10;;s12;s12;s11s14;s5s10s14;s10;s17;s15;s4s18;s1s17;s20;s21s22;s13;s7s24;s24;s25;s2s26;s27s28;s7;s3s30;s30;s31;s32;s33s34;s14;s18;s19;s19;s19;s22;s23;s26;s27;s29;s6;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.479707 6.920556 7.121626 6.886713 8.165888 8.483665 11.416491 11.949267 5.010293 0.000000 12.327088 2.925563 7.273070 11.572703 8.375203 11.253847 4.599948 13.155709 10.557462 9.328917 9.366462 6.111951 5.369995 7.542312 8.401867 8.336796 10.373636 10.196109 8.440955 11.409410 11.733797 12.662989 12.798557 3.941559 3.446473 3.444817 2.182116 2.181260 1.093318 5.390875 6.635118 5.354424 7.657737 6.571468 7.625775 7.740500 9.233401 7.557383 8.670872 9.325850 13.581139 13.818898 4.357509 2.524074 0.000000 7.831798 12.516556 3.709905 2.342255 5.436442 1.002025 6.641809 3.309597 2.763421 6.150561 7.405446 7.511515 8.365777 7.498385 8.068269 6.123280 5.345511 4.009935 9.452844 3.607658 6.110785 4.674013 5.845382 8.719097 8.024450 10.079814 8.859338 10.739006 10.209287 6.307193 5.000476 7.420973 5.034672 7.444880 6.377363 8.211199 3.657967 9.607616 10.201730 9.797449 4.834723 6.747150 10.692948 8.564023 10.930427 0.000000 8.868335 5.982492 4.970291 8.207943 6.099490 8.530304 2.747304 9.696992 7.099554 5.988774 5.767297 3.595255 3.954234 4.928236 5.147504 5.587002 6.869285 6.718471 5.229948 7.873394 8.150084 9.015587 9.124849 3.301458 2.613362 4.164104 3.026269 4.392285 3.919819 2.174084 3.433678 1.094540 3.932156 2.183952 3.447527 5.702924 5.896410 4.336711 5.961456 5.796653 9.916765 10.108411 4.988451 3.231238 4.628829 8.413730 0.000000 7.647494 10.414231 2.916520 3.699595 5.510309 4.453932 4.570660 5.010699 2.234472 5.251451 5.826010 5.657935 6.694989 6.152902 6.287489 5.443145 4.978888 3.894206 7.239894 4.264328 6.100743 5.527437 6.333159 6.751830 5.855087 8.112560 6.576249 8.614459 7.955145 3.443565 2.167466 3.932531 1.095135 3.449015 2.192830 7.191499 3.133909 7.027314 8.227480 7.454961 6.064416 7.356361 8.869842 6.222118 8.630519 4.246523 5.026946 0.000000 8.945453 8.354646 5.722000 7.734419 7.242389 8.557374 4.651946 8.990858 6.441872 6.463823 6.088525 5.256683 6.022235 6.215024 5.916613 6.588282 6.979897 6.698614 5.939979 7.566087 8.079710 8.586598 8.808290 5.689951 4.997647 6.616698 5.374944 6.860285 6.312015 3.431839 3.902431 2.170370 3.442356 1.095193 2.179186 7.192955 6.046057 5.175766 6.909532 6.069224 9.342606 9.722231 7.347825 5.262485 6.861766 8.461238 2.506982 4.358565 0.000000 8.366762 10.310816 4.970015 5.742320 7.010084 6.840675 5.329111 6.807565 4.333020 6.140689 6.121601 6.105662 7.140780 6.746843 6.450460 6.535244 6.129489 5.470030 6.920875 5.946284 7.122016 6.955111 7.485425 7.060239 6.229682 8.256404 6.785439 8.641342 7.995683 3.923941 3.423420 3.446929 2.173084 2.183234 1.094332 7.840236 4.911526 6.492749 7.995269 6.920037 7.516198 8.396884 9.002930 6.474755 8.587457 6.726135 4.355529 2.520565 2.519396 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1515207 0.0556887 0.0458662</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= 370 371 371 371 371 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="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= 32896 NPrTT= 165801 LenC2= 25006 LenP2D= 72555.</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= 412 RedAO= T EigKep= 5.43D-04 NBF= 412</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412</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= 373 374 375 375 375 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">-3217.26498183457</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3216.46019233890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.804789495668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3215.81245756016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.647734778739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3217.59717638093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.784718820772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3217.97276229609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.375585915154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.10538839114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132626095049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.15843689868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053048507545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.16800018975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009563291062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.16883117374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000830983998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.16905999040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228816661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.16910539507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045404665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.16911785651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012461444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.16912499381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007137298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.16921108464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086090828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.16926048943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049404794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.16924891236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011577069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.16926197710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013064732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.16926248905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000511951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.16926249981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.16926250001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.16926250022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.16926250017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</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">-3218.16926250</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.210549783494e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.647668478355e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.603001754993e+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=      532826 IEndB=      532826 NGot=   983040000 MDV=   982693971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   982693971 LenY=   982523786</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">-1.73973712e-01 1.55653792e+00 -7.18439850e-01</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 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013240467 0.039184497 -0.004354049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036155326 0.022615836 -0.013648467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017371809 -0.018718701 0.033838218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001258126 0.073604160 0.022506473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005895821 -0.035474054 0.028529913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020821575 0.010771080 0.083125242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020748145 -0.004556178 0.032302086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.132201761 -0.056502637 -0.092164967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.153807659 -0.074023578 -0.019780242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002972775 -0.018339377 0.012744586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004343215 0.017059193 -0.024106424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021818941 0.008165670 -0.028005594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017395294 0.001560454 0.035258507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003213258 0.021175177 -0.005918599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019231510 0.025642903 -0.007098804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007054788 0.011478098 -0.007486830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002281529 -0.008197192 0.001118383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000305118 -0.017713630 0.003667263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008956867 -0.004786791 -0.001725757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001692476 0.049752834 0.006049225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012461641 -0.013033510 -0.001172917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015266980 -0.003109069 0.000279526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005058218 -0.002560641 -0.004057979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018869306 -0.010424783 0.000722472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017640862 -0.001305225 -0.008785437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004321209 0.011356722 0.001865611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009564863 -0.003200022 -0.003082856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025370576 -0.014650531 0.009884937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007899807 -0.009730726 -0.004553872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002485502 0.001963320 -0.009064431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010317910 0.005931988 -0.015676552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005930776 0.006197019 -0.010102615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004968280 -0.008776354 -0.003847739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003297095 0.005285610 -0.006916433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005051226 -0.006039280 -0.007610757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005314453 -0.002867908 0.010409976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005622689 -0.001486797 0.002661377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008337115 -0.000493163 -0.002990213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004813880 0.006596928 0.003984392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002084168 0.003227886 -0.003924841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003673345 -0.005111665 -0.000493200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001626252 0.004318117 -0.001353042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000255939 0.004650771 0.000793710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003480077 -0.004813700 0.000370560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004929628 -0.001118650 -0.002001387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000073765 -0.005951655 0.000686609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004231941 0.007478039 0.003509023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000789379 -0.004708453 0.003387837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002312300 0.003470258 -0.004542785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003022495 -0.003792292 -0.003229139</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.153807659</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025155370</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">-3218.29231440256</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29260287865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288476090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29258775904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015119611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29261131718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023558141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29287233014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000261012960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29289464029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022310143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29286485251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029787779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29289883888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033986371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29290066319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001824314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29290070921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29290071051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29290071086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29290071097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29290071088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000086</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">-3218.29290071</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">3.206807271148e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.641311791187e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.573871170521e+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=      532826 IEndB=      532826 NGot=   983040000 MDV=   982693971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   982693971 LenY=   982523786</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="412">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="412">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="412">-100.731465 -100.723269 -100.706188 -88.333491 -18.823496 -18.812558 -18.795408 -18.794684 -18.778657 -14.096085 -14.079452 -14.078703 -14.069555 -10.037654 -10.006964 -10.005147 -10.001743 -9.994450 -9.991496 -9.987407 -9.980998 -9.978964 -9.974274 -9.969943 -9.962273 -9.961414 -9.958025 -9.952445 -9.950803 -9.947676 -9.924449 -9.924016 -9.922426 -9.920166 -9.916725 -9.210365 -9.202240 -9.184947 -7.923761 -7.036513 -7.028177 -7.022431 -7.021568 -7.014196 -7.013804 -7.010892 -6.997233 -6.996228 -5.943350 -5.942484 -5.940905 -1.015793 -1.011731 -1.006187 -0.978292 -0.961629 -0.929594 -0.911011 -0.862028 -0.840871 -0.817025 -0.814233 -0.805109 -0.793777 -0.765933 -0.764882 -0.730964 -0.729406 -0.721830 -0.711695 -0.685893 -0.682195 -0.670605 -0.657633 -0.647939 -0.613528 -0.598871 -0.585239 -0.578374 -0.569894 -0.556119 -0.538409 -0.535046 -0.516571 -0.505112 -0.491688 -0.488857 -0.483461 -0.477897 -0.474427 -0.462344 -0.456701 -0.445261 -0.443036 -0.435218 -0.432140 -0.426271 -0.423162 -0.414113 -0.408773 -0.406654 -0.402706 -0.396183 -0.393515 -0.390962 -0.387271 -0.384963 -0.383751 -0.379121 -0.377289 -0.372247 -0.369674 -0.365618 -0.356205 -0.354845 -0.343135 -0.338455 -0.334732 -0.328762 -0.323686 -0.308404 -0.299342 -0.296974 -0.294567 -0.292340 -0.288591 -0.286860 -0.283197 -0.279100 -0.276301 -0.269793 -0.268419 -0.266983 -0.260961 -0.255451 -0.242210 -0.234206 -0.231734 -0.228765 -0.215026 -0.208855 -0.137838 -0.130412 -0.103059 -0.098141 -0.087582 -0.076533 -0.057918 -0.053375 -0.049974 -0.042322 -0.039657 -0.034559 -0.032270 -0.022586 -0.014903 0.001538 0.040175 0.045695 0.046389 0.060718 0.068297 0.082817 0.084286 0.088917 0.093903 0.099527 0.106194 0.109682 0.112696 0.122659 0.126000 0.129187 0.130539 0.134866 0.136060 0.137897 0.143750 0.152392 0.155294 0.164569 0.168177 0.173876 0.180891 0.186276 0.192031 0.198202 0.202406 0.205968 0.209589 0.219356 0.224003 0.232623 0.233916 0.242007 0.244957 0.249505 0.251213 0.253358 0.254333 0.260507 0.269984 0.272490 0.279893 0.282228 0.286529 0.296104 0.305163 0.309519 0.311607 0.315080 0.318332 0.322437 0.326756 0.329988 0.333764 0.336362 0.337962 0.341370 0.343289 0.349075 0.351362 0.354601 0.356650 0.362650 0.363536 0.367034 0.369837 0.372072 0.376510 0.383996 0.386410 0.392023 0.393430 0.398032 0.399976 0.401650 0.408886 0.414136 0.415784 0.421139 0.421727 0.429056 0.434186 0.438840 0.441146 0.452609 0.459155 0.468222 0.469269 0.476992 0.482662 0.494280 0.494600 0.498927 0.503873 0.508257 0.515727 0.518170 0.525634 0.536483 0.542439 0.555652 0.558119 0.565509 0.568693 0.573716 0.576808 0.581600 0.584931 0.597316 0.599728 0.600623 0.607567 0.614321 0.618698 0.623453 0.626049 0.633117 0.638947 0.653633 0.661106 0.669070 0.677625 0.679097 0.686052 0.689059 0.689666 0.702530 0.712995 0.716352 0.734062 0.739792 0.748933 0.753277 0.763948 0.766756 0.772087 0.776677 0.782359 0.806065 0.809373 0.825338 0.836073 0.844359 0.846864 0.856583 0.867910 0.875091 0.877669 0.882604 0.886131 0.902570 0.914104 0.920234 0.929231 0.938516 0.944453 0.947777 0.961321 0.965769 0.972744 0.976960 0.983893 0.991228 0.995726 1.006434 1.037187 1.040311 1.054420 1.075677 1.079201 1.088612 1.096161 1.101084 1.116030 1.130948 1.141279 1.146853 1.159609 1.178399 1.185817 1.239683 1.253923 1.272115 1.278978 1.310099 1.321844 1.345154 1.353926 1.390633 1.411268 1.419739 1.444735 1.460077 1.474756 1.491165 1.524811 1.604915 1.706961 1.811927 4.998631 5.038939 5.076888 5.856030 5.859253 5.885643 5.888067 5.890679 5.902751 5.910653 5.918502 5.931745 7.302467 8.784726 8.810063 8.854287 22.234719 22.239394 22.282219 22.406293 22.451788 22.482282 22.489564 22.518679 22.540953 22.548654 22.569499 22.602318 22.608463 22.615563 22.623161 22.640189 22.644246 22.658000 22.667696 22.736767 22.749876 22.772676 31.392568 31.476292 31.488828 31.530364 41.341457 41.405083 41.444941 41.533744 41.564870 191.535669 217.686025 217.714651 217.760538</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="412">137.016843 137.016885 137.016890 121.098422 29.115068 29.118948 29.117989 29.118685 29.116589 22.044256 22.046720 22.044971 22.046924 15.955980 15.955541 15.956125 15.955449 15.956349 15.956323 15.952625 15.954404 15.953431 15.953481 15.955004 15.952626 15.954428 15.954589 15.954886 15.953466 15.954159 15.954567 15.955514 15.956038 15.954332 15.955952 21.398281 21.398143 21.398520 18.408328 20.478700 20.478915 20.497687 20.498313 20.497702 20.497785 20.479224 20.497423 20.498525 17.470920 17.476728 17.477618 2.580187 2.479999 2.185554 2.180214 2.394281 2.776867 2.870319 1.766232 1.792834 2.042944 1.980438 2.260977 2.281996 2.033742 2.165133 1.707975 2.231777 1.751297 2.000448 1.804430 1.716762 2.044359 2.412172 2.005136 1.668044 1.685213 1.675709 1.679054 1.660764 1.679047 1.742056 1.815443 1.503379 1.543914 1.643253 2.007859 1.432279 1.510691 1.514313 1.406472 2.078605 1.671875 1.452419 1.498428 1.683704 2.095162 1.387999 1.457148 1.502002 1.388487 1.678715 1.340758 1.768117 1.564233 1.639209 1.812716 1.453673 1.742108 1.636424 1.903059 1.346737 1.419896 1.562951 1.826955 1.791309 1.508946 1.725779 1.666219 1.616958 1.854076 2.035049 2.191058 2.058967 1.819312 2.386123 2.158770 1.699704 1.969337 2.202739 2.294879 1.441695 2.386383 2.142418 2.246109 1.927007 2.146029 1.566973 1.901673 1.812537 1.931374 1.997752 3.331148 2.126900 1.976077 1.618863 1.550125 1.733198 2.711829 1.582313 1.667099 2.735039 2.600314 2.403700 2.659449 2.883669 2.948758 2.210810 1.658151 2.291751 1.922623 1.952649 1.648557 1.651840 1.826921 1.589782 1.543302 1.490359 1.359827 1.364020 1.417895 1.374734 1.382370 1.433754 1.434979 1.494413 1.475094 1.808814 2.006864 1.676056 1.467070 1.804519 1.536573 1.678662 1.379638 1.401840 1.769675 1.796848 1.614016 1.523413 1.492451 1.424720 1.891820 1.780931 1.511187 1.572769 1.545929 1.376487 1.577718 1.469862 1.457815 1.554917 1.531392 1.605769 1.779073 1.738664 1.786749 1.607130 1.897353 1.593970 1.841327 1.778351 1.704368 1.648486 1.674144 1.680686 1.833915 1.910720 1.979425 1.868549 2.282928 1.783554 2.075438 1.845610 1.985078 1.946838 1.903531 2.077519 1.949239 1.766965 1.880885 1.845055 1.702546 2.035081 1.995211 2.083369 2.233442 2.029023 2.228261 2.283481 1.972377 1.972127 2.512412 2.084129 1.969012 2.080368 2.346250 2.289336 2.086235 2.226680 2.142162 2.183134 2.453261 2.225940 2.352487 2.496352 2.688948 2.352735 2.360925 2.303750 2.574073 2.281463 2.507495 2.431982 2.367272 2.288085 2.667557 3.068915 2.316657 2.710876 2.322020 2.352416 2.487126 2.874265 2.171130 2.418322 2.148833 2.405956 2.361266 2.363076 2.690557 2.417313 2.390273 2.948074 2.669702 2.732007 2.648682 2.859163 2.631001 2.621674 2.612103 2.605532 2.699736 2.548274 2.527458 2.662063 2.627721 2.643664 2.721904 2.691546 2.639319 2.574756 2.838831 2.750623 2.587623 2.596165 2.767553 2.856277 2.832097 2.855717 2.803788 2.877730 2.850867 2.841176 2.935753 2.873622 2.704937 2.845012 2.944865 2.921509 2.923686 2.896226 2.943168 2.900777 3.010641 2.922925 2.964515 3.094072 2.953864 3.109641 2.865619 3.053939 3.048419 3.074625 3.001277 2.883623 3.028869 3.027256 2.785364 2.833544 3.098141 3.162691 2.802968 3.627808 3.708104 2.790503 3.219653 3.367690 3.202080 3.835613 3.116920 3.320704 4.012330 3.916520 4.027601 3.560682 3.579158 3.733836 4.783107 5.180314 5.510773 13.807489 13.874739 13.874377 16.518087 16.515528 16.578551 16.515122 16.577947 16.510735 16.543323 16.530222 16.521632 29.713311 34.858839 34.873848 34.882134 57.406711 57.407209 57.407005 57.416290 57.408458 57.407235 57.408289 57.406897 57.406703 57.406726 57.405518 57.396925 57.394883 57.390872 57.387966 57.395299 57.396190 57.397106 57.399069 57.383592 57.386377 57.384013 80.093832 80.049861 80.085590 80.045665 105.861487 105.854548 105.852357 105.842553 105.839654 495.332520 561.916452 561.957116 561.980217</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.206807271148D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT46678.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
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                               size="412">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  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  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
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                                dataType="xsd:double"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     </list>
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                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.25536069e+00 1.32594854e+00 -1.46033276e+00</array>
                  </module>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.8945652,3.6956056,-4.5901708,-14.0806398,-3.5579413,-2.4442339</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H15Cl3N4O5S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2553607 1.3259485 -1.4603328</array>
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               </module>
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                  <atom elementType="S"
                        id="a4"
                        x3="-4.5311038"
                        y3="-2.60725003"
                        z3="0.53281627"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.77761062"
                        y3="1.0352655"
                        z3="2.28097687"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.00584634"
                        y3="-2.793622"
                        z3="2.29424665"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.38851813"
                        y3="-1.2121906"
                        z3="0.54326586"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.07828929"
                        y3="-3.03363247"
                        z3="0.36580892"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.38858287"
                        y3="-3.30924288"
                        z3="-0.37960347"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.76556119"
                        y3="1.85270035"
                        z3="0.27084216"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.38768449"
                        y3="2.65833885"
                        z3="-0.86192938"/>
                  <atom elementType="N"
                        id="a12"
                        x3="1.57367097"
                        y3="1.45319128"
                        z3="0.26394492"/>
                  <atom elementType="N"
                        id="a13"
                        x3="2.68118851"
                        y3="1.76078882"
                        z3="0.86943503"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.48753382"
                        y3="2.4266285"
                        z3="0.58395808"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.1201504"
                        y3="2.98905798"
                        z3="-0.69856942"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.71859759"
                        y3="1.66249498"
                        z3="1.20407109"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.05148519"
                        y3="1.25200653"
                        z3="0.30757399"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.14139327"
                        y3="-0.15425514"
                        z3="0.45272897"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.62913955"
                        y3="3.79840834"
                        z3="-1.70827415"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.41251591"
                        y3="-0.73833226"
                        z3="0.44777169"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.25099104"
                        y3="2.00554283"
                        z3="0.19892088"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.61091495"
                        y3="-0.01951447"
                        z3="0.31750161"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.51522737"
                        y3="1.38194308"
                        z3="0.18963562"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.75955091"
                        y3="0.83838702"
                        z3="0.65863808"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.6369001"
                        y3="-0.5682038"
                        z3="0.43183517"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.0551932"
                        y3="1.4076371"
                        z3="0.77736476"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.79455738"
                        y3="-1.36483179"
                        z3="0.30598031"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.18853471"
                        y3="0.59934293"
                        z3="0.60793615"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.08060453"
                        y3="-0.78730321"
                        z3="0.37154371"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.65770316"
                        y3="-1.58759516"
                        z3="-0.59980653"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.42601806"
                        y3="-2.24821641"
                        z3="-0.37982119"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.08880113"
                        y3="-1.34525566"
                        z3="-1.9234035"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-0.37964395"
                        y3="-2.66417536"
                        z3="-1.45487125"/>
                  <atom elementType="C"
                        id="a34"
                        x3="1.288058"
                        y3="-1.76751251"
                        z3="-3.0078324"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.05780514"
                        y3="-2.42316103"
                        z3="-2.77900666"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.84684405"
                        y3="3.21174722"
                        z3="1.27907668"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.22992096"
                        y3="-0.75253118"
                        z3="0.5508375"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.48928719"
                        y3="3.22331038"
                        z3="-2.09983884"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.03420804"
                        y3="4.72376565"
                        z3="-1.25724147"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.03026882"
                        y3="4.07023481"
                        z3="-2.54747793"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.5770905"
                        y3="-0.53270992"
                        z3="0.31394554"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.41793152"
                        y3="1.99167963"
                        z3="0.09938623"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.1360442"
                        y3="2.47648508"
                        z3="0.99369269"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.67732875"
                        y3="-2.44402099"
                        z3="0.16832336"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.97588132"
                        y3="-1.40549214"
                        z3="0.2635288"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.51172251"
                        y3="-3.66298394"
                        z3="2.35831519"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.03723137"
                        y3="-0.8277302"
                        z3="-2.0985217"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.33822297"
                        y3="-3.1542414"
                        z3="-1.25416835"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.62729558"
                        y3="-1.57650442"
                        z3="-4.03149298"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.56596517"
                        y3="-2.74540928"
                        z3="-3.61842811"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">538.6831999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H15Cl3N4O5S/c1-12-21(22(30)29(28-12)18-11-14(35(31,32)33)7-8-15(18)24)27-26-17-10-13(23)6-9-20(17)34-19-5-3-2-4-16(19)25/h2-11,21,31H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,35,34,33,32,29,22,23,27,26,18,15,28,20,21,31,24,17,30,25,14,16,2,1,3,13,12,11,10,5,6,8,9,7,4/E:(32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,26.2,27.2,28.2,30.1,32.1,33.1/rA:50ClClClSO1OOO1O1NN2N2N2CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;;s4;s4;;s10;;s12;s12;s11s14;s5s10s14;s10;s17;s15;s4s18;s1s17;s20;s21s22;s13;s7s24;s24;s25;s2s26;s27s28;s7;s3s30;s30;s31;s32;s33s34;s14;s18;s19;s19;s19;s22;s23;s26;s27;s29;s6;s32;s33;s34;s35;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000175066</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(C22H15Cl3N4O5S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.19341"
                        y3="3.80797"
                        z3="0.10951"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="7.83988"
                        y3="1.35106"
                        z3="0.72595"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-0.12844"
                        y3="-2.54247"
                        z3="1.32813"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-4.5311"
                        y3="-2.60725"
                        z3="0.53282"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.77761"
                        y3="1.03527"
                        z3="2.28098"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.00585"
                        y3="-2.79362"
                        z3="2.29425"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.38852"
                        y3="-1.21219"
                        z3="0.54327"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.07829"
                        y3="-3.03363"
                        z3="0.36581"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.38858"
                        y3="-3.30924"
                        z3="-0.3796"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.76556"
                        y3="1.8527"
                        z3="0.27084"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.38768"
                        y3="2.65834"
                        z3="-0.86193"/>
                  <atom elementType="N"
                        id="a12"
                        x3="1.57367"
                        y3="1.45319"
                        z3="0.26395"/>
                  <atom elementType="N"
                        id="a13"
                        x3="2.68119"
                        y3="1.76079"
                        z3="0.86944"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.48753"
                        y3="2.42663"
                        z3="0.58396"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.12015"
                        y3="2.98906"
                        z3="-0.69857"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.7186"
                        y3="1.6625"
                        z3="1.20407"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.05149"
                        y3="1.25201"
                        z3="0.30757"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.14139"
                        y3="-0.15426"
                        z3="0.45273"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.62914"
                        y3="3.79841"
                        z3="-1.70827"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.41252"
                        y3="-0.73833"
                        z3="0.44777"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.25099"
                        y3="2.00554"
                        z3="0.19892"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.61092"
                        y3="-0.01951"
                        z3="0.3175"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.51523"
                        y3="1.38194"
                        z3="0.18964"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.75955"
                        y3="0.83839"
                        z3="0.65864"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.6369"
                        y3="-0.5682"
                        z3="0.43184"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.05519"
                        y3="1.40764"
                        z3="0.77737"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.79456"
                        y3="-1.36483"
                        z3="0.30598"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.18853"
                        y3="0.59934"
                        z3="0.60794"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.08061"
                        y3="-0.7873"
                        z3="0.37154"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.6577"
                        y3="-1.5876"
                        z3="-0.59981"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.42602"
                        y3="-2.24822"
                        z3="-0.37982"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.0888"
                        y3="-1.34526"
                        z3="-1.9234"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-0.37964"
                        y3="-2.66418"
                        z3="-1.45487"/>
                  <atom elementType="C"
                        id="a34"
                        x3="1.28806"
                        y3="-1.76751"
                        z3="-3.00783"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.05781"
                        y3="-2.42316"
                        z3="-2.77901"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.84684"
                        y3="3.21175"
                        z3="1.27908"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.22992"
                        y3="-0.75253"
                        z3="0.55084"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.48929"
                        y3="3.22331"
                        z3="-2.09984"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.03421"
                        y3="4.72377"
                        z3="-1.25724"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.03027"
                        y3="4.07024"
                        z3="-2.54748"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.57709"
                        y3="-0.53271"
                        z3="0.31395"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.41793"
                        y3="1.99168"
                        z3="0.09939"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.13604"
                        y3="2.47649"
                        z3="0.99369"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.67733"
                        y3="-2.44402"
                        z3="0.16832"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.97588"
                        y3="-1.40549"
                        z3="0.26353"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.51172"
                        y3="-3.66298"
                        z3="2.35832"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.03723"
                        y3="-0.82773"
                        z3="-2.09852"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.33822"
                        y3="-3.15424"
                        z3="-1.25417"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.6273"
                        y3="-1.5765"
                        z3="-4.03149"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.56597"
                        y3="-2.74541"
                        z3="-3.61843"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
               </bondArray>
               <formula concise="C 22 H 15 Cl 3 N 4 O 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">538.6831999999999</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/C22H15Cl3N4O5S/c1-12-21(22(30)29(28-12)18-11-14(35(31,32)33)7-8-15(18)24)27-26-17-10-13(23)6-9-20(17)34-19-5-3-2-4-16(19)25/h2-11,21,31H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,35,34,33,32,29,22,23,27,26,18,15,28,20,21,31,24,17,30,25,14,16,2,1,3,13,12,11,10,5,6,8,9,7,4/E:(32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,26.2,27.2,28.2,30.1,32.1,33.1/rA:50ClClClSO1OOO1O1NN2N2N2CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;;s4;s4;;s10;;s12;s12;s11s14;s5s10s14;s10;s17;s15;s4s18;s1s17;s20;s21s22;s13;s7s24;s24;s25;s2s26;s27s28;s7;s3s30;s30;s31;s32;s33s34;s14;s18;s19;s19;s19;s22;s23;s26;s27;s29;s6;s32;s33;s34;s35;/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-15234.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=000175066-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000175066</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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">3 3 3 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000232 0.000062 0.143674 0.024382</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.420902e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4414.1466399691</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">948</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">141</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">141</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="-4.193414"
                                 y3="3.807974"
                                 z3="0.109506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="7.83988"
                                 y3="1.351062"
                                 z3="0.725948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-0.128444"
                                 y3="-2.542474"
                                 z3="1.32813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-4.531104"
                                 y3="-2.60725"
                                 z3="0.532816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.777611"
                                 y3="1.035265"
                                 z3="2.280977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.005846"
                                 y3="-2.793622"
                                 z3="2.294247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.388518"
                                 y3="-1.212191"
                                 z3="0.543266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.078289"
                                 y3="-3.033632"
                                 z3="0.365809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.388583"
                                 y3="-3.309243"
                                 z3="-0.379603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.765561"
                                 y3="1.8527"
                                 z3="0.270842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.387684"
                                 y3="2.658339"
                                 z3="-0.861929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="1.573671"
                                 y3="1.453191"
                                 z3="0.263945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="2.681189"
                                 y3="1.760789"
                                 z3="0.869435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.487534"
                                 y3="2.426628"
                                 z3="0.583958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.12015"
                                 y3="2.989058"
                                 z3="-0.698569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.718598"
                                 y3="1.662495"
                                 z3="1.204071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.051485"
                                 y3="1.252007"
                                 z3="0.307574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.141393"
                                 y3="-0.154255"
                                 z3="0.452729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.62914"
                                 y3="3.798408"
                                 z3="-1.708274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.412516"
                                 y3="-0.738332"
                                 z3="0.447772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.250991"
                                 y3="2.005543"
                                 z3="0.198921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.610915"
                                 y3="-0.019514"
                                 z3="0.317502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.515227"
                                 y3="1.381943"
                                 z3="0.189636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.759551"
                                 y3="0.838387"
                                 z3="0.658638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.6369"
                                 y3="-0.568204"
                                 z3="0.431835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.055193"
                                 y3="1.407637"
                                 z3="0.777365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.794557"
                                 y3="-1.364832"
                                 z3="0.30598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.188535"
                                 y3="0.599343"
                                 z3="0.607936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.080605"
                                 y3="-0.787303"
                                 z3="0.371544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.657703"
                                 y3="-1.587595"
                                 z3="-0.599807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.426018"
                                 y3="-2.248216"
                                 z3="-0.379821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.088801"
                                 y3="-1.345256"
                                 z3="-1.923404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-0.379644"
                                 y3="-2.664175"
                                 z3="-1.454871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.288058"
                                 y3="-1.767513"
                                 z3="-3.007832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.057805"
                                 y3="-2.423161"
                                 z3="-2.779007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.846844"
                                 y3="3.211747"
                                 z3="1.279077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.229921"
                                 y3="-0.752531"
                                 z3="0.550837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.489287"
                                 y3="3.22331"
                                 z3="-2.099839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.034208"
                                 y3="4.723766"
                                 z3="-1.257241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.030269"
                                 y3="4.070235"
                                 z3="-2.547478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.57709"
                                 y3="-0.53271"
                                 z3="0.313946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.417932"
                                 y3="1.99168"
                                 z3="0.099386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.136044"
                                 y3="2.476485"
                                 z3="0.993693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.677329"
                                 y3="-2.444021"
                                 z3="0.168323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.975881"
                                 y3="-1.405492"
                                 z3="0.263529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.511723"
                                 y3="-3.662984"
                                 z3="2.358315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.037231"
                                 y3="-0.82773"
                                 z3="-2.098522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.338223"
                                 y3="-3.154241"
                                 z3="-1.254168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.627296"
                                 y3="-1.576504"
                                 z3="-4.031493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.565965"
                                 y3="-2.745409"
                                 z3="-3.618428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a48" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a49" order="S"/>
                           <bond atomRefs2="a35 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 15 Cl 3 N 4 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">538.6831999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H15Cl3N4O5S/c1-12-21(22(30)29(28-12)18-11-14(35(31,32)33)7-8-15(18)24)27-26-17-10-13(23)6-9-20(17)34-19-5-3-2-4-16(19)25/h2-11,21,31H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,35,34,33,32,29,22,23,27,26,18,15,28,20,21,31,24,17,30,25,14,16,2,1,3,13,12,11,10,5,6,8,9,7,4/E:(32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,26.2,27.2,28.2,30.1,32.1,33.1/rA:50ClClClSO1OOO1O1NN2N2N2CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;;s4;s4;;s10;;s12;s12;s11s14;s5s10s14;s10;s17;s15;s4s18;s1s17;s20;s21s22;s13;s7s24;s24;s25;s2s26;s27s28;s7;s3s30;s30;s31;s32;s33s34;s14;s18;s19;s19;s19;s22;s23;s26;s27;s29;s6;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.164490 8.011415 9.134566 6.936098 6.426006 5.814731 3.453031 3.932632 7.496207 3.405295 2.169270 2.178016 1.093069 10.257875 10.380904 11.507969 11.705929 12.693315 12.806648 8.860923 8.065111 9.359024 7.781621 9.119683 8.349320 7.460376 5.027319 8.299254 8.052274 7.220008 2.538486 0.000000 9.465381 2.940917 7.281252 10.932087 6.221377 10.632009 4.621484 12.510671 10.393741 6.967336 6.784941 3.777587 2.560073 4.666799 5.545634 5.914700 8.306969 8.702264 5.418514 10.089999 9.432384 11.053704 10.737509 2.165724 3.439949 1.093513 3.917305 2.186369 3.454211 5.581652 6.811291 5.692174 7.927463 6.987898 8.001769 4.361111 8.054819 4.840095 5.190572 6.463027 12.112589 11.598672 0.000000 10.852695 4.971451 4.944724 9.217089 6.806255 8.946469 2.626146 10.773577 8.130668 7.744879 7.992489 4.982981 4.707076 6.438195 7.299702 6.859466 8.568231 8.152075 7.673159 9.252716 9.975693 10.571114 10.886995 3.443389 2.161162 3.917778 1.094231 3.426232 2.180641 3.231351 4.290973 3.504723 5.315656 4.693909 5.479707 6.920556 7.121626 6.886713 8.165888 8.483666 11.416491 11.949268 5.010293 0.000000 12.327088 2.925562 7.273069 11.572702 8.375203 11.253846 4.599948 13.155708 10.557462 9.328916 9.366461 6.111951 5.369994 7.542312 8.401866 8.336796 10.373635 10.196108 8.440954 11.409410 11.733797 12.662989 12.798556 3.941558 3.446472 3.444817 2.182116 2.181260 1.093318 5.390874 6.635118 5.354424 7.657737 6.571468 7.625775 7.740499 9.233401 7.557382 8.670872 9.325850 13.581138 13.818898 4.357509 2.524074 0.000000 7.831798 12.516556 3.709906 2.342255 5.436441 1.002024 6.641809 3.309596 2.763420 6.150561 7.405446 7.511515 8.365778 7.498385 8.068269 6.123280 5.345512 4.009935 9.452844 3.607657 6.110785 4.674013 5.845382 8.719098 8.024450 10.079814 8.859338 10.739007 10.209288 6.307194 5.000476 7.420974 5.034672 7.444880 6.377364 8.211199 3.657968 9.607616 10.201731 9.797449 4.834722 6.747150 10.692948 8.564024 10.930427 0.000000 8.868335 5.982491 4.970291 8.207943 6.099490 8.530304 2.747305 9.696991 7.099555 5.988773 5.767297 3.595255 3.954234 4.928235 5.147504 5.587002 6.869284 6.718470 5.229947 7.873394 8.150083 9.015587 9.124848 3.301458 2.613362 4.164104 3.026269 4.392285 3.919820 2.174083 3.433678 1.094541 3.932156 2.183951 3.447527 5.702924 5.896410 4.336710 5.961456 5.796652 9.916764 10.108411 4.988451 3.231239 4.628829 8.413730 0.000000 7.647494 10.414230 2.916520 3.699595 5.510308 4.453932 4.570659 5.010698 2.234472 5.251450 5.826009 5.657935 6.694989 6.152901 6.287489 5.443144 4.978888 3.894205 7.239893 4.264328 6.100742 5.527437 6.333159 6.751830 5.855087 8.112560 6.576248 8.614459 7.955146 3.443565 2.167466 3.932531 1.095135 3.449015 2.192831 7.191499 3.133908 7.027313 8.227480 7.454961 6.064415 7.356362 8.869841 6.222119 8.630519 4.246523 5.026946 0.000000 8.945454 8.354645 5.722000 7.734419 7.242389 8.557374 4.651946 8.990858 6.441873 6.463823 6.088525 5.256683 6.022235 6.215023 5.916613 6.588282 6.979897 6.698614 5.939978 7.566087 8.079710 8.586599 8.808290 5.689951 4.997647 6.616698 5.374944 6.860285 6.312015 3.431839 3.902432 2.170369 3.442356 1.095193 2.179186 7.192955 6.046057 5.175765 6.909532 6.069224 9.342606 9.722232 7.347825 5.262484 6.861765 8.461239 2.506981 4.358565 0.000000 8.366762 10.310815 4.970014 5.742320 7.010083 6.840675 5.329111 6.807564 4.333021 6.140689 6.121601 6.105662 7.140780 6.746842 6.450460 6.535244 6.129489 5.470030 6.920875 5.946284 7.122016 6.955111 7.485425 7.060239 6.229681 8.256404 6.785438 8.641342 7.995683 3.923940 3.423420 3.446929 2.173084 2.183234 1.094331 7.840235 4.911526 6.492748 7.995269 6.920037 7.516198 8.396885 9.002930 6.474755 8.587456 6.726135 4.355528 2.520566 2.519396 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H15Cl3N4O5S</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="3.651468"
                                 y3="4.181148"
                                 z3="0.125114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-8.076308"
                                 y3="0.563825"
                                 z3="-0.643533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="0.240873"
                                 y3="-2.52526"
                                 z3="-1.189855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="4.620405"
                                 y3="-2.166041"
                                 z3="-0.346766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.545975"
                                 y3="1.107451"
                                 z3="-2.106301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.133819"
                                 y3="-2.386737"
                                 z3="-2.115324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.402151"
                                 y3="-1.455033"
                                 z3="-0.421872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.200151"
                                 y3="-2.440433"
                                 z3="-0.166251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.542978"
                                 y3="-2.984866"
                                 z3="0.547288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.428647"
                                 y3="1.99916"
                                 z3="-0.078831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.962185"
                                 y3="2.753491"
                                 z3="1.056252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-1.855267"
                                 y3="1.274634"
                                 z3="-0.111885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-2.981401"
                                 y3="1.477889"
                                 z3="-0.72698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.866552"
                                 y3="2.352622"
                                 z3="-0.411995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.329934"
                                 y3="2.960025"
                                 z3="0.881676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.414874"
                                 y3="1.715965"
                                 z3="-1.025028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.767548"
                                 y3="1.5276"
                                 z3="-0.106329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.996284"
                                 y3="0.138288"
                                 z3="-0.261951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.165119"
                                 y3="3.682821"
                                 z3="1.889654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.318405"
                                 y3="-0.31857"
                                 z3="-0.247791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.886283"
                                 y3="2.393909"
                                 z3="0.02164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.439221"
                                 y3="0.512883"
                                 z3="-0.098502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.20538"
                                 y3="1.897006"
                                 z3="0.03973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.966273"
                                 y3="0.452454"
                                 z3="-0.535575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.708692"
                                 y3="-0.937399"
                                 z3="-0.318917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.310188"
                                 y3="0.893202"
                                 z3="-0.663885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.783936"
                                 y3="-1.844652"
                                 z3="-0.212291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.360534"
                                 y3="-0.02368"
                                 z3="-0.513517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.119654"
                                 y3="-1.395214"
                                 z3="-0.28727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.649693"
                                 y3="-1.767584"
                                 z3="0.726063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.357038"
                                 y3="-2.302407"
                                 z3="0.514244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.115857"
                                 y3="-1.580788"
                                 z3="2.046775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.474566"
                                 y3="-2.647364"
                                 z3="1.594653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.288626"
                                 y3="-1.93258"
                                 z3="3.136457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.002207"
                                 y3="-2.462514"
                                 z3="2.915824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.293998"
                                 y3="3.105153"
                                 z3="-1.104594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.148862"
                                 y3="-0.545415"
                                 z3="-0.374945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.9687"
                                 y3="3.022707"
                                 z3="2.267041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.654316"
                                 y3="4.568188"
                                 z3="1.441759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.544059"
                                 y3="4.010168"
                                 z3="2.738242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.450947"
                                 y3="0.096723"
                                 z3="-0.088516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.043034"
                                 y3="2.591328"
                                 z3="0.144863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.493184"
                                 y3="1.950945"
                                 z3="-0.872364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.562929"
                                 y3="-2.908401"
                                 z3="-0.08216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.951097"
                                 y3="-2.099042"
                                 z3="-0.194145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.727933"
                                 y3="-3.299669"
                                 z3="-2.191906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.112159"
                                 y3="-1.160225"
                                 z3="2.215676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.478537"
                                 y3="-3.039372"
                                 z3="1.400505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.655306"
                                 y3="-1.785116"
                                 z3="4.157852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.64601"
                                 y3="-2.729854"
                                 z3="3.759393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a48" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a49" order="S"/>
                           <bond atomRefs2="a35 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 15 Cl 3 N 4 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">538.6831999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H15Cl3N4O5S/c1-12-21(22(30)29(28-12)18-11-14(35(31,32)33)7-8-15(18)24)27-26-17-10-13(23)6-9-20(17)34-19-5-3-2-4-16(19)25/h2-11,21,31H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,35,34,33,32,29,22,23,27,26,18,15,28,20,21,31,24,17,30,25,14,16,2,1,3,13,12,11,10,5,6,8,9,7,4/E:(32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,26.2,27.2,28.2,30.1,32.1,33.1/rA:50ClClClSO1OOO1O1NN2N2N2CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;;s4;s4;;s10;;s12;s12;s11s14;s5s10s14;s10;s17;s15;s4s18;s1s17;s20;s21s22;s13;s7s24;s24;s25;s2s26;s27s28;s7;s3s30;s30;s31;s32;s33s34;s14;s18;s19;s19;s19;s22;s23;s26;s27;s29;s6;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1515207 0.0556887 0.0458662</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= 32896 NPrTT= 165801 LenC2= 25006 LenP2D= 72555.</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= 412 RedAO= T EigKep= 5.43D-04 NBF= 412</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412</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= 373 374 375 375 375 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">-3217.38590215331</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3216.48756709308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.898335060232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3215.44426868336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.043298409711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3215.55736344003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113094756666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3215.31107795480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.246285485228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.24152117304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.930443218242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.09642072150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.145100451541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.21685929023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120438568728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.27420372617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057344435943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29178826129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017584535114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29251020272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000721941433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29271357256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000203369838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29273506107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021488506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29289960560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164544533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29291141559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011809992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29288792459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023490998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29292711543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039190842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29292989602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002780587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29293002245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29293003490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29293003605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29293003616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29293003621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3218.29293003643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000226</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">-3218.29293004</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.206807309160e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.641311809584e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.573871216671e+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=      533494 IEndB=      533494 NGot=   939524096 MDV=   939177399</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939177399 LenY=   939007214</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= 939523180 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 640000000 NMat= 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= 3.82D-14 1.00D-09 XBig12= 1.25D+03 1.25D+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= 3.82D-14 1.00D-09 XBig12= 5.26D+02 4.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 3.82D-14 1.00D-09 XBig12= 1.66D+00 1.74D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 3.82D-14 1.00D-09 XBig12= 2.58D-03 4.25D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">142 vectors produced by pass 4 Test12= 3.82D-14 1.00D-09 XBig12= 1.16D-06 6.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 5 Test12= 3.82D-14 1.00D-09 XBig12= 1.79D-10 1.02D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.82D-14 1.00D-09 XBig12= 2.36D-14 1.60D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 786 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 363.45 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">523.335 -14.622 330.548 9.382 6.156 236.456</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">966.134 -32.503 634.740 23.678 16.472 523.973</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">PT15759.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-22T17:04:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="141">-100.73148 -100.72324 -100.70621 -88.33349 -18.82349 -18.81255 -18.79542 -18.79468 -18.77866 -14.09609 -14.07945 -14.07869 -14.06957 -10.03766 -10.00697 -10.00513 -10.00174 -9.99444 -9.99149 -9.98741 -9.98101 -9.97895 -9.97428 -9.96995 -9.96228 -9.96141 -9.95803 -9.95243 -9.95080 -9.94766 -9.92445 -9.92402 -9.92243 -9.92016 -9.91673 -9.21038 -9.20222 -9.18496 -7.92376 -7.03653 -7.02815 -7.02245 -7.02158 -7.01417 -7.01378 -7.01091 -6.99725 -6.99624 -5.94335 -5.94249 -5.94091 -1.01580 -1.01173 -1.00619 -0.97829 -0.96163 -0.92959 -0.91101 -0.86203 -0.84086 -0.81703 -0.81423 -0.80511 -0.79377 -0.76593 -0.76488 -0.73097 -0.72941 -0.72183 -0.71169 -0.68589 -0.68220 -0.67061 -0.65763 -0.64794 -0.61353 -0.59886 -0.58524 -0.57837 -0.56990 -0.55612 -0.53841 -0.53505 -0.51657 -0.50511 -0.49169 -0.48886 -0.48346 -0.47790 -0.47442 -0.46234 -0.45670 -0.44526 -0.44303 -0.43522 -0.43214 -0.42627 -0.42316 -0.41412 -0.40877 -0.40666 -0.40271 -0.39619 -0.39352 -0.39096 -0.38727 -0.38496 -0.38375 -0.37912 -0.37729 -0.37225 -0.36967 -0.36562 -0.35620 -0.35484 -0.34313 -0.33846 -0.33474 -0.32877 -0.32369 -0.30840 -0.29933 -0.29698 -0.29457 -0.29235 -0.28859 -0.28686 -0.28320 -0.27910 -0.27630 -0.26980 -0.26841 -0.26699 -0.26097 -0.25545 -0.24220 -0.23420 -0.23174 -0.22877 -0.21503 -0.20885</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="271">-0.13783 -0.13041 -0.10306 -0.09815 -0.08758 -0.07652 -0.05792 -0.05338 -0.04997 -0.04232 -0.03966 -0.03455 -0.03227 -0.02259 -0.01490 0.00153 0.04017 0.04570 0.04641 0.06072 0.06829 0.08280 0.08428 0.08892 0.09390 0.09953 0.10618 0.10968 0.11269 0.12266 0.12600 0.12917 0.13053 0.13487 0.13606 0.13789 0.14375 0.15239 0.15530 0.16457 0.16818 0.17388 0.18088 0.18624 0.19204 0.19822 0.20240 0.20598 0.20959 0.21935 0.22400 0.23263 0.23393 0.24201 0.24496 0.24953 0.25121 0.25338 0.25432 0.26051 0.27000 0.27249 0.27990 0.28223 0.28651 0.29610 0.30517 0.30951 0.31162 0.31509 0.31833 0.32246 0.32678 0.33001 0.33377 0.33636 0.33794 0.34136 0.34330 0.34908 0.35137 0.35461 0.35666 0.36267 0.36358 0.36703 0.36988 0.37206 0.37650 0.38400 0.38645 0.39204 0.39344 0.39802 0.40000 0.40166 0.40889 0.41414 0.41581 0.42115 0.42171 0.42903 0.43419 0.43883 0.44115 0.45260 0.45916 0.46822 0.46927 0.47698 0.48268 0.49426 0.49455 0.49892 0.50386 0.50825 0.51576 0.51817 0.52565 0.53649 0.54244 0.55564 0.55813 0.56549 0.56870 0.57371 0.57679 0.58160 0.58494 0.59733 0.59973 0.60062 0.60757 0.61434 0.61869 0.62347 0.62605 0.63312 0.63894 0.65363 0.66112 0.66907 0.67765 0.67910 0.68604 0.68906 0.68964 0.70252 0.71299 0.71635 0.73404 0.73978 0.74893 0.75327 0.76395 0.76676 0.77211 0.77669 0.78236 0.80610 0.80937 0.82531 0.83604 0.84435 0.84689 0.85658 0.86791 0.87508 0.87767 0.88260 0.88614 0.90259 0.91409 0.92024 0.92925 0.93852 0.94445 0.94778 0.96132 0.96577 0.97274 0.97695 0.98389 0.99124 0.99571 1.00644 1.03720 1.04029 1.05445 1.07565 1.07922 1.08860 1.09618 1.10109 1.11603 1.13094 1.14130 1.14684 1.15963 1.17836 1.18583 1.23969 1.25393 1.27212 1.27894 1.31010 1.32186 1.34515 1.35391 1.39063 1.41126 1.41974 1.44472 1.46010 1.47473 1.49117 1.52481 1.60493 1.70700 1.81197 4.99864 5.03893 5.07687 5.85605 5.85924 5.88564 5.88805 5.89070 5.90275 5.91064 5.91848 5.93172 7.30247 8.78477 8.81005 8.85428 22.23473 22.23939 22.28222 22.40628 22.45178 22.48230 22.48956 22.51867 22.54095 22.54867 22.56950 22.60231 22.60847 22.61556 22.62316 22.64019 22.64425 22.65800 22.66769 22.73678 22.74988 22.77267 31.39257 31.47628 31.48882 31.53037 41.34146 41.40508 41.44494 41.53374 41.56488 191.53567 217.68605 217.71463 217.76052</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 O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">0.017741 -0.033796 -0.027681 0.996165 -0.161506 -0.546666 -0.278925 -0.491767 -0.531908 -0.335674 -0.014450 -0.025795 -0.058863 -0.440605 0.240161 0.182245 0.669640 -0.273916 -0.763349 -0.044512 -0.354863 -0.275160 -0.177029 0.063602 0.270811 -0.304776 -0.312638 -0.105168 -0.204337 0.540643 -0.365791 -0.337403 -0.214228 -0.223311 -0.256938 0.297426 0.308957 0.250941 0.239793 0.257361 0.299740 0.271930 0.281949 0.274698 0.265904 0.388958 0.254320 0.318487 0.230649 0.238937</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl Cl S O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.017741 -0.033796 -0.027681 0.996165 -0.161506 -0.157708 -0.278925 -0.491767 -0.531908 -0.335674 -0.014450 -0.025795 -0.058863 -0.143178 0.240161 0.182245 0.669640 0.035040 -0.015254 -0.044512 -0.354863 0.024580 0.094901 0.063602 0.270811 -0.022827 -0.037939 -0.105168 0.061567 0.540643 -0.365791 -0.083084 0.104260 0.007338 -0.018001</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.39383288e+00 1.18316189e+00 1.45720034e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.23334889e+02 -1.46224399e+01 3.30548369e+02 9.38183710e+00 6.15566770e+00 2.36456401e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.1918 -1.6308 -0.0025 -0.0012 -0.0008 3.0416 16.2191 19.4683 19.7456</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">16.1572 19.4222 19.7313 30.6552 34.9606 42.2438 47.7628 55.0068 59.1045 71.0393 74.9112 80.7632 91.8107 104.4120 113.8831 120.9874 125.4349 135.9892 144.9189 162.0790 165.7960 197.4073 204.1675 218.4978 231.0913 243.2606 251.6905 259.0390 265.3546 268.1624 292.3875 299.1166 319.8153 325.0184 340.1207 348.4210 355.7640 362.8318 377.2395 390.3688 400.5426 436.7628 441.2417 446.0786 457.9496 468.1343 494.7957 516.5300 529.6107 541.8346 546.9558 557.3864 580.7627 586.8906 592.0462 602.3465 638.2822 644.4320 656.5074 672.5224 702.6240 704.3190 714.3179 725.2351 730.7050 745.4920 759.2784 801.3950 826.7126 828.7954 831.8715 838.1723 854.5282 875.9915 891.0958 894.6114 909.7452 945.2396 948.0734 952.0413 958.8376 967.3896 973.6843 980.5592 995.9068 1018.0397 1033.5777 1036.9999 1037.7306 1041.8356 1067.6380 1073.0344 1080.2090 1103.8178 1124.8306 1126.0298 1143.8300 1170.5406 1172.1007 1183.8408 1190.6645 1232.9806 1247.3093 1248.7074 1258.0912 1268.7025 1285.1870 1338.3153 1357.8646 1368.3690 1378.5094 1383.7479 1397.7218 1399.2434 1409.6691 1425.9542 1451.1722 1452.1553 1454.9807 1465.1225 1470.4406 1555.2063 1557.4417 1579.5894 1579.9604 1589.8540 1599.2445 1602.7738 1669.2154 2982.0248 2999.8257 3057.9487 3114.6910 3137.5260 3146.0562 3157.2954 3157.7084 3160.3832 3164.6090 3173.0504 3176.8428 3182.0230 3182.4081 3476.9410</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">8.0184 8.1943 5.8311 7.7948 9.3616 11.2587 8.9587 6.4870 9.1615 10.1738 6.8861 5.5898 7.5768 2.3458 9.1187 2.8636 6.4215 1.5345 4.3687 3.0192 10.8392 9.0103 9.1914 6.7365 5.8150 4.7317 7.7282 6.2069 8.2142 6.4785 6.8645 6.2192 6.9712 8.2018 7.7645 8.7454 8.5121 6.5795 8.6193 7.9718 8.9174 5.1988 3.5826 5.9569 3.4669 3.9694 6.4346 7.3722 4.0782 6.7012 8.1573 7.8342 5.6390 6.4131 5.2309 6.4007 6.9719 6.9285 6.4811 7.7014 4.2780 5.1910 7.4172 4.9333 6.6642 4.0131 1.2472 7.4458 2.0421 1.4893 2.7257 8.0088 1.3601 5.4132 1.6474 1.4878 3.5120 1.5300 3.1144 1.4408 5.8299 1.3757 3.3918 1.3144 3.0689 7.3354 6.7600 2.5878 3.3502 1.7696 1.5191 1.9369 1.6974 2.3224 2.8236 1.5559 1.5394 1.7638 1.1107 3.2815 1.4536 2.6496 1.5439 1.6706 1.3861 1.4389 2.9866 3.3248 7.3856 6.5981 8.2466 4.8484 3.2944 2.2274 2.8966 2.2354 2.2117 1.2532 1.0557 2.4990 3.4486 7.8312 6.5775 6.3750 6.2812 7.3412 8.2419 7.4844 12.8575 1.0380 1.0823 1.0969 1.0985 1.0858 1.0911 1.0943 1.0942 1.0894 1.0895 1.1006 1.0927 1.0972 1.0973 1.0662</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0012 0.0018 0.0013 0.0043 0.0067 0.0118 0.0120 0.0116 0.0189 0.0303 0.0228 0.0215 0.0376 0.0151 0.0697 0.0247 0.0595 0.0167 0.0541 0.0467 0.1755 0.2069 0.2257 0.1895 0.1830 0.1650 0.2884 0.2454 0.3408 0.2745 0.3458 0.3278 0.4201 0.5105 0.5292 0.6255 0.6348 0.5103 0.7227 0.7157 0.8429 0.5843 0.4110 0.6984 0.4284 0.5125 0.9282 1.1589 0.6739 1.1591 1.4378 1.4340 1.1206 1.3015 1.0803 1.3683 1.6735 1.6953 1.6458 2.0523 1.2443 1.5172 2.2298 1.5288 2.0964 1.3141 0.4236 2.8174 0.8223 0.6027 1.1113 3.3150 0.5851 2.4474 0.7707 0.7016 1.7125 0.8054 1.6493 0.7694 3.1579 0.7585 1.8946 0.7446 1.7934 4.4792 4.2548 1.6396 2.1257 1.1317 1.0202 1.3140 1.1669 1.6672 2.1049 1.1623 1.1866 1.4238 0.8991 2.7096 1.2141 2.3733 1.4152 1.5348 1.2926 1.3645 2.9064 3.5086 8.0232 7.2791 9.2330 5.4697 3.7920 2.5694 3.3914 2.6780 2.7442 1.5570 1.3168 3.1606 4.3932 11.1597 9.4001 9.3717 9.2381 10.9328 12.4196 11.3280 21.1072 5.4385 5.7384 6.0434 6.2791 6.2977 6.3628 6.4271 6.4285 6.4110 6.4285 6.5287 6.4974 6.5453 6.5480 7.5943</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="144">1.2159 2.1188 1.1152 2.0770 1.9733 2.3233 0.2467 2.0074 0.4914 0.2561 2.4830 0.5390 2.7460 86.4801 24.1721 2.5842 0.3708 0.7155 1.5975 34.8740 0.5638 1.5917 1.4989 0.0479 5.0781 14.0621 11.7604 10.8423 2.1204 16.8571 7.9513 11.2704 5.8547 1.9831 2.6735 4.6057 2.5269 0.4310 20.9984 3.1877 69.6370 9.1340 4.6772 7.2794 6.9069 5.9065 4.2586 7.1677 0.5519 15.5607 78.4557 35.5317 21.5381 23.9348 8.9924 13.5409 10.1935 19.8539 10.5517 9.1585 0.5374 2.6127 38.6785 8.1406 22.7416 12.9428 105.0949 7.9003 69.3248 15.6656 38.7868 87.9152 1.1457 1.3650 2.9710 21.7393 29.4549 22.0534 6.5602 3.1036 114.7848 1.3690 40.1678 1.9591 5.3612 41.6627 56.2911 23.4490 42.6334 8.3328 54.1560 19.7296 29.8548 55.9289 48.4991 4.9242 46.7103 45.5030 11.9023 25.8723 5.6600 121.5069 59.3084 61.4495 10.7749 3.6394 158.6370 3.2349 7.2891 32.9384 0.7367 21.2300 30.0828 11.4252 36.7065 26.6189 148.9183 69.1576 20.4054 75.3320 164.2834 10.7759 12.5689 2.4108 29.7170 2.9164 28.0376 34.9295 143.3477 11.3898 10.5869 9.0718 7.4151 5.7301 13.1419 10.8185 18.3161 0.6571 7.4019 17.4231 0.3043 0.9604 2.6963 53.9091</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="50">17 17 17 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">538.6831999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H15Cl3N4O5S/c1-12-21(22(30)29(28-12)18-11-14(35(31,32)33)7-8-15(18)24)27-26-17-10-13(23)6-9-20(17)34-19-5-3-2-4-16(19)25/h2-11,21,31H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,35,34,33,32,29,22,23,27,26,18,15,28,20,21,31,24,17,30,25,14,16,2,1,3,13,12,11,10,5,6,8,9,7,4/E:(32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,26.2,27.2,28.2,30.1,32.1,33.1/rA:50ClClClSO1OOO1O1NN2N2N2CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;;s4;s4;;s10;;s12;s12;s11s14;s5s10s14;s10;s17;s15;s4s18;s1s17;s20;s21s22;s13;s7s24;s24;s25;s2s26;s27s28;s7;s3s30;s30;s31;s32;s33s34;s14;s18;s19;s19;s19;s22;s23;s26;s27;s29;s6;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
