<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278592</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="8.32317"
                        y3="-1.50688"
                        z3="0.46056"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="7.36332"
                        y3="-4.38441"
                        z3="-0.22808"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.44788"
                        y3="2.18493"
                        z3="0.63105"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.51497"
                        y3="-1.40218"
                        z3="0.61228"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.15506"
                        y3="-2.11804"
                        z3="-0.03148"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.2596"
                        y3="0.16303"
                        z3="0.70891"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.73071"
                        y3="2.46264"
                        z3="-0.12476"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-6.41578"
                        y3="-1.30875"
                        z3="-0.11941"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.23672"
                        y3="-3.34832"
                        z3="-0.88578"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-7.60865"
                        y3="-2.15439"
                        z3="0.35604"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.4157"
                        y3="-4.2217"
                        z3="-0.42398"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-7.73496"
                        y3="-3.44098"
                        z3="-0.46923"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.96107"
                        y3="-1.28748"
                        z3="-0.38768"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.38996"
                        y3="-0.76535"
                        z3="0.94945"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.00485"
                        y3="2.08716"
                        z3="0.30322"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.41123"
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                        z3="0.5580"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.12536"
                        y3="1.00391"
                        z3="0.30042"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.88716"
                        y3="-0.26091"
                        z3="0.54758"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.55097"
                        y3="3.39512"
                        z3="0.09378"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.26456"
                        y3="1.20933"
                        z3="0.0831"/>
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                        id="a21"
                        x3="0.86668"
                        y3="3.5338"
                        z3="-0.12279"/>
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                        x3="-1.3870"
                        y3="4.56066"
                        z3="0.08346"/>
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                        y3="0.07483"
                        z3="0.08588"/>
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                        x3="1.4061"
                        y3="4.85113"
                        z3="-0.34657"/>
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                        x3="-0.83619"
                        y3="5.79219"
                        z3="-0.13193"/>
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                        id="a26"
                        x3="0.57525"
                        y3="5.93585"
                        z3="-0.34901"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.4921"
                        y3="0.17743"
                        z3="-0.24912"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.42675"
                        y3="-0.95778"
                        z3="-0.24525"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.77847"
                        y3="-0.72234"
                        z3="0.06653"/>
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                        x3="4.00103"
                        y3="-2.2620"
                        z3="-0.55582"/>
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                        id="a31"
                        x3="6.67696"
                        y3="-1.78929"
                        z3="0.07305"/>
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                        id="a32"
                        x3="4.9064"
                        y3="-3.32532"
                        z3="-0.55327"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.24613"
                        y3="-3.08597"
                        z3="-0.23602"/>
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                        id="a34"
                        x3="-6.29922"
                        y3="-0.42231"
                        z3="0.54161"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.60883"
                        y3="-0.92562"
                        z3="-1.14466"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.33998"
                        y3="-3.11464"
                        z3="-1.96693"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.2871"
                        y3="-3.91305"
                        z3="-0.75865"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.53648"
                        y3="-1.55815"
                        z3="0.29112"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.47369"
                        y3="-2.41084"
                        z3="1.42617"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.22735"
                        y3="-4.57275"
                        z3="0.61088"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.47744"
                        y3="-5.12606"
                        z3="-1.05551"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.56021"
                        y3="-4.06465"
                        z3="-0.07897"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.0001"
                        y3="-3.19901"
                        z3="-1.51556"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.19388"
                        y3="-0.44222"
                        z3="-1.0689"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.18883"
                        y3="-1.8971"
                        z3="-0.90425"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.03297"
                        y3="-1.61819"
                        z3="1.57269"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.17448"
                        y3="-0.23202"
                        z3="1.53388"/>
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                        id="a48"
                        x3="-2.46028"
                        y3="4.4235"
                        z3="0.25245"/>
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                        id="a49"
                        x3="1.74768"
                        y3="-0.88204"
                        z3="0.39161"/>
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                        id="a50"
                        x3="2.48227"
                        y3="4.94161"
                        z3="-0.50912"/>
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                        id="a51"
                        x3="-1.45495"
                        y3="6.69001"
                        z3="-0.14303"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.97016"
                        y3="6.93983"
                        z3="-0.51663"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.92586"
                        y3="1.14496"
                        z3="-0.53975"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.12467"
                        y3="0.28412"
                        z3="0.30949"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.95464"
                        y3="-2.4483"
                        z3="-0.80613"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.57325"
                        y3="-4.33632"
                        z3="-0.79494"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
               </bondArray>
               <formula concise="C26H23Cl2N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">457.2030999999996</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/C26H23Cl2N3O2/c27-19-10-8-17(16-20(19)28)9-11-22-24-23(18-6-2-3-7-21(18)29-22)25(32)31(26(24)33)15-14-30-12-4-1-5-13-30/h2-3,6-11,16H,1,4-5,12-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,25,26,10,11,22,24,30,27,32,23,8,9,13,14,29,28,19,33,31,21,20,15,17,16,18,2,1,7,5,6,3,4/E:(4,5)(12,13)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,32.1,33.1/rA:56ClClO1O1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s10s11;s5;s6s13;;s3s6s15;s15;s4s6s17;s15;s7s17;s7s19;s19;s20;s21;s22;s24s25;s23;s27;s28;s28;s1s29;s30;s2s31s32;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s22;s23;s24;s25;s26;s27;s29;s30;s32;/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-18984.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=000278592.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278592</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">35 35 16 16 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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">34.9688527 34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">3 3 0 0 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 17 17 19 19 20 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">31 33 16 18 8 9 13 14 16 18 20 21 10 34 35 11 36 37 12 38 39 12 40 41 42 43 14 44 45 46 47 16 17 19 18 20 21 22 23 24 25 48 27 49 26 50 26 51 52 28 53 29 30 31 54 32 55 33 33 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.7146 1.7129 1.2026 1.2022 1.5007 1.5 1.4974 1.4824 1.4327 1.4454 1.3533 1.3762 1.5376 1.1119 1.1114 1.5382 1.1109 1.1121 1.5337 1.1048 1.1087 1.5336 1.1089 1.1048 1.1056 1.1062 1.5449 1.1103 1.1112 1.115 1.1142 1.5167 1.3953 1.4002 1.4971 1.4217 1.4408 1.4344 1.4678 1.441 1.3662 1.0951 1.3428 1.1 1.3664 1.0921 1.4352 1.0904 1.0918 1.4705 1.0994 1.4071 1.4067 1.3949 1.0917 1.3965 1.0919 1.4009 1.3974 1.0916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">8 8 9 14 14 16 20 5 5 5 10 10 34 5 5 5 11 11 36 8 8 8 12 12 38 9 9 9 12 12 40 10 10 10 11 11 42 5 5 5 14 14 44 6 6 6 13 13 46 16 16 17 3 3 6 15 15 18 4 4 6 15 15 21 7 7 17 7 7 19 19 19 25 20 20 27 21 21 26 22 22 26 24 24 25 23 23 28 27 27 29 28 28 31 28 28 32 1 1 29 30 30 33 2 2 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">9 13 13 16 18 18 21 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 12 40 41 40 41 41 11 42 43 42 43 43 14 44 45 44 45 45 13 46 47 46 47 47 17 19 19 6 15 15 18 20 20 6 17 17 21 22 22 17 23 23 19 24 24 25 48 48 27 49 49 26 50 50 26 51 51 25 52 52 28 53 53 29 30 30 31 54 54 32 55 55 29 33 33 33 56 56 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">111.2964 110.9032 111.275 123.7548 123.9481 112.2555 120.2897 109.6964 107.8801 112.6982 109.6311 109.8826 106.9664 109.6595 112.7555 107.751 109.8993 109.3801 107.3027 111.0306 109.667 109.3448 110.6062 109.5943 106.4862 111.1882 109.253 109.6336 109.5612 110.5968 106.4877 109.8966 110.1666 110.1943 110.1523 110.2091 106.1627 106.0417 113.6421 111.1256 110.5639 109.3202 106.1499 110.6778 109.001 108.7984 110.0989 110.8222 107.3589 108.9696 129.6602 121.3703 125.6225 129.8769 104.5001 109.562 120.2883 130.1497 124.4988 130.799 104.7022 115.5525 124.8316 119.6159 119.6074 119.8405 120.552 122.8916 118.4447 118.6637 119.909 117.9257 122.1652 123.571 114.4823 121.9463 119.8947 117.8867 122.2186 120.7012 120.9994 118.2994 121.2155 120.6873 118.0972 123.6385 120.9346 115.4242 118.8179 121.5231 119.6569 119.4622 120.5454 119.9908 120.6202 119.9223 119.4569 119.5709 119.8403 120.5888 119.4407 120.4597 120.0995 120.002 119.7685 120.2295</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="161">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 16 16 16 18 18 18 14 14 18 18 14 14 16 16 21 21 20 20 5 5 5 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 5 5 5 44 44 44 45 45 45 17 17 19 19 16 16 19 19 16 16 17 17 15 15 20 20 15 15 18 18 15 15 22 22 15 15 21 21 7 7 17 17 7 7 19 19 19 19 48 48 20 20 49 49 21 21 50 50 22 22 51 51 23 23 53 53 27 27 30 30 27 27 29 29 28 28 54 54 28 28 55 55 1 1 29 29 30 30 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="161">8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="161">10 34 35 10 34 35 11 36 37 11 36 37 14 44 45 14 44 45 13 46 47 13 46 47 3 15 3 15 4 17 4 17 17 23 19 24 12 38 39 12 38 39 12 38 39 12 40 41 12 40 41 12 40 41 11 42 43 11 42 43 11 42 43 10 42 43 10 42 43 10 42 43 6 46 47 6 46 47 6 46 47 3 6 3 6 18 20 18 20 21 22 21 22 4 6 4 6 7 23 7 23 7 24 7 24 25 48 25 48 27 49 27 49 26 50 26 50 26 51 26 51 28 53 28 53 25 52 25 52 24 52 24 52 29 30 29 30 31 54 31 54 32 55 32 55 1 33 1 33 33 56 33 56 2 32 2 32 2 31 2 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="161">59.9232 179.2926 -62.8483 -175.6221 -56.2527 61.6064 -59.7283 63.0775 -178.6984 176.0269 -61.1673 57.0567 95.1391 -26.5184 -146.1655 -140.3941 97.9484 -21.6987 90.5665 -148.2061 -31.4274 -86.9042 34.3232 151.1019 1.4797 -178.7498 179.2127 -1.0167 -1.2526 178.7824 -178.9806 1.0544 0.1656 -179.6833 -0.0363 179.9228 -57.4649 179.9989 63.5839 -175.7541 61.7098 -54.7052 66.9583 -55.5778 -171.9929 57.2125 -63.8352 179.8194 -67.2692 171.6831 55.3377 175.1734 54.1257 -62.2197 55.2398 176.7897 -66.3989 177.2304 -61.2197 55.5917 -65.662 55.8878 172.6992 -55.1594 -176.7177 66.4706 65.7074 -55.851 -172.6627 -177.2089 61.2328 -55.5789 -175.5116 63.9124 -54.7123 -51.9015 -172.4775 68.8978 64.6073 -55.9687 -174.5934 -179.6758 0.5673 0.3579 -179.399 0.0585 -179.9363 -179.9719 0.0333 -179.9472 0.0652 0.0901 -179.8974 179.3822 -0.6559 -0.6237 179.3383 -0.1664 179.6814 179.84 -0.3122 -0.0925 179.9485 179.8957 -0.0633 -179.9694 0.0721 0.0436 -179.9149 -7.3619 172.4054 172.7906 -7.4421 -179.9141 0.027 0.0468 179.9879 -0.0062 -179.9728 179.9505 -0.0161 179.9209 0.5504 0.1705 -179.2001 -0.01 179.963 -179.9485 0.0245 -0.011 -179.9847 179.9565 -0.0172 -147.8939 32.6491 31.5083 -147.9487 -179.9464 0.5182 -0.479 179.9855 179.6615 -0.0641 0.209 -179.5167 -179.6835 0.4257 -0.1455 179.9638 0.1197 -179.9829 179.8466 -0.2559 -0.0746 -179.9878 179.8158 -0.0973 179.9097 -0.177 0.0118 179.9252</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="161">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">336</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 31878 NPrTT= 161221 LenC2= 22146 LenP2D= 65225.</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= 392 RedAO= T EigKep= 4.38D-04 NBF= 392</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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 11 out of a maximum of 336</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="327">3.42342 3.41564 2.37699 2.37939 2.80755 2.80729 2.78970 2.77953 2.68344 2.69292 2.58328 2.60869 2.91380 2.08903 2.12157 2.91505 2.12114 2.08948 2.92247 2.09196 2.09202 2.92178 2.09227 2.09197 2.09063 2.09764 2.93171 2.11214 2.08825 2.08345 2.08486 2.84335 2.64834 2.68367 2.83308 2.71216 2.76396 2.70562 2.77044 2.71067 2.63821 2.06791 2.59032 2.07042 2.63741 2.06703 2.71208 2.06958 2.07019 2.77193 2.07593 2.69058 2.69664 2.65757 2.06900 2.65452 2.06743 2.66647 2.67211 2.06702 1.94986 1.97002 1.99108 2.16610 2.16821 1.94863 2.09549 1.93857 1.90201 1.92979 1.92100 1.90528 1.86586 1.93172 1.94294 1.89087 1.90087 1.92144 1.87522 1.93069 1.90908 1.89850 1.93178 1.91272 1.88007 1.93384 1.89567 1.90897 1.91145 1.93220 1.88057 1.92254 1.92910 1.90736 1.92865 1.90815 1.86706 1.92251 1.96319 1.90578 1.90370 1.89373 1.87315 1.96090 1.89913 1.86967 1.90592 1.92505 1.90205 1.89545 2.27303 2.11469 2.18258 2.25814 1.84244 1.89133 2.11109 2.28076 2.16946 2.26683 1.84688 2.00461 2.18324 2.09533 2.08347 2.08610 2.11362 2.15702 2.05926 2.06691 2.08882 2.07289 2.12148 2.14477 2.01055 2.12786 2.10035 2.05346 2.12937 2.10587 2.09363 2.08369 2.10909 2.09215 2.08195 2.20432 2.03800 2.04087 2.06568 2.15667 2.06084 2.11179 2.09233 2.07906 2.10892 2.10006 2.07420 2.07013 2.11563 2.09742 2.09903 2.10675 2.07740 2.12172 2.07310 2.08837 1.02952 -3.13449 -1.08852 -2.98220 -0.86303 1.18294 -1.02978 1.08695 -3.13800 2.99291 -1.17354 0.88469 1.48771 -0.64004 -2.71753 -2.54511 1.61032 -0.46717 1.70079 -2.46971 -0.41587 -1.41491 0.69777 2.75162 0.02127 -3.12704 3.13983 -0.00848 -0.01903 3.12693 -3.13755 0.00840 0.00091 -3.14104 -0.00194 3.13884 -0.98039 -3.11265 1.12131 -3.08841 1.06252 -0.98671 1.15196 -0.98030 -3.02953 0.98699 -1.11327 3.12176 -1.15441 3.02851 0.98036 3.07695 0.97669 -1.07146 0.93949 3.07579 -1.15715 3.05839 -1.08850 0.96175 -1.15370 0.98260 3.03285 -0.94535 -3.08191 1.15081 1.14549 -0.99107 -3.04154 -3.06652 1.08011 -0.97036 -3.02095 1.15346 -0.93632 -0.85831 -2.96709 1.22632 1.17696 -0.93182 -3.02160 3.13964 0.00516 0.00241 -3.13207 -0.00019 -3.14079 3.13751 -0.00309 3.13879 -0.00143 0.00203 -3.13818 3.14145 -0.00484 -0.00127 3.13563 0.00157 -3.13966 -3.13879 0.00317 0.00046 -3.14031 3.14075 -0.00002 3.13989 -0.00065 -0.00026 -3.14079 -0.00329 3.13855 3.13794 -0.00341 -3.14050 0.00032 0.00032 3.14114 0.00026 -3.14096 3.14076 -0.00045 -3.13930 0.00187 0.00204 -3.13998 -0.00033 3.14101 -3.14112 0.00022 0.00004 -3.14130 3.14126 -0.00008 -3.13713 0.00528 0.00489 -3.13589 -3.14088 0.00095 -0.00006 -3.14142 3.14026 -0.00124 -0.00052 3.14117 -3.14053 0.00083 0.00082 -3.14100 0.00034 -3.14136 -3.14135 0.00014 -0.00148 3.14034 3.14035 -0.00101 -3.14093 0.00043 0.00077 -3.14105</array>
                     </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">0.000027 0.000004 0.005895 0.000961</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.091236e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 17 17 19 19 20 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">31 33 16 18 8 9 13 14 16 18 20 21 10 34 35 11 36 37 12 38 39 12 40 41 42 43 14 44 45 46 47 16 17 19 18 20 21 22 23 24 25 48 27 49 26 50 26 51 52 28 53 29 30 31 54 32 55 33 33 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.8116 1.8075 1.2578 1.2591 1.4856 1.4855 1.4762 1.4708 1.42 1.425 1.367 1.3805 1.5419 1.1055 1.1227 1.5426 1.1225 1.1057 1.5465 1.107 1.107 1.5462 1.1072 1.107 1.1063 1.11 1.5514 1.1177 1.1051 1.1025 1.1033 1.5047 1.4014 1.4201 1.4992 1.4352 1.4626 1.4318 1.4661 1.4344 1.3961 1.0943 1.3707 1.0956 1.3957 1.0938 1.4352 1.0952 1.0955 1.4668 1.0985 1.4238 1.427 1.4063 1.0949 1.4047 1.094 1.411 1.414 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">8 8 9 14 14 16 20 5 5 5 10 10 34 5 5 5 11 11 36 8 8 8 12 12 38 9 9 9 12 12 40 10 10 10 11 11 42 5 5 5 14 14 44 6 6 6 13 13 46 16 16 17 3 3 6 15 15 18 4 4 6 15 15 21 7 7 17 7 7 19 19 19 25 20 20 27 21 21 26 22 22 26 24 24 25 23 23 28 27 27 29 28 28 31 28 28 32 1 1 29 30 30 33 2 2 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">9 13 13 16 18 18 21 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 12 40 41 40 41 41 11 42 43 42 43 43 14 44 45 44 45 45 13 46 47 46 47 47 17 19 19 6 15 15 18 20 20 6 17 17 21 22 22 17 23 23 19 24 24 25 48 48 27 49 49 26 50 50 26 51 51 25 52 52 28 53 53 29 30 30 31 54 54 32 55 55 29 33 33 33 56 56 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">111.7279 112.8769 114.0948 124.1097 124.2271 111.6489 120.0624 111.0722 108.9746 110.5729 110.0644 109.1629 106.9054 110.6792 111.3242 108.3404 108.9074 110.0919 107.4417 110.6189 109.3807 108.7764 110.6851 109.5902 107.7214 110.8015 108.613 109.3751 109.5165 110.7082 107.7501 110.1538 110.5294 109.2823 110.5057 109.3271 106.975 110.1529 112.4789 109.199 109.0713 108.5044 107.3212 112.3496 108.8113 107.1277 109.2013 110.2941 108.9825 108.6014 130.2353 121.1628 125.0529 129.3818 105.5639 108.3653 120.9564 130.6783 124.3002 129.8812 105.8181 114.8557 125.09 120.0543 119.3743 119.5237 121.102 123.5882 117.9872 118.4247 119.68 118.7671 121.5529 122.8848 115.1975 121.9177 120.3414 117.654 122.0046 120.6577 119.9568 119.3855 120.842 119.8719 119.2861 126.2967 116.7683 116.935 118.3564 123.5665 118.0771 120.9974 119.882 119.1206 120.8318 120.3239 118.8442 118.6106 121.2162 120.1732 120.2666 120.7086 119.0248 121.5656 118.7805 119.6538</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="160">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="160">9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 16 16 16 18 18 18 14 14 18 18 14 14 16 16 21 21 20 20 5 5 5 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 5 5 5 44 44 44 45 45 45 17 17 19 19 16 16 19 19 16 16 17 17 15 15 20 20 15 15 18 18 15 15 22 22 15 15 21 21 7 7 17 17 7 7 19 19 19 19 48 48 20 20 49 49 21 21 50 50 22 22 51 51 23 23 53 53 27 27 30 30 27 27 29 29 28 28 54 54 28 28 55 55 1 1 29 29 30 30 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="160">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="160">8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="160">10 34 35 10 34 35 11 36 37 11 36 37 14 44 45 14 44 45 13 46 47 13 46 47 3 15 3 15 4 17 4 17 17 23 19 24 12 38 39 12 38 39 12 38 39 12 40 41 12 40 41 12 40 41 11 42 43 11 42 43 11 42 43 10 42 43 10 42 43 10 42 43 6 46 47 6 46 47 6 46 47 3 6 3 6 18 20 18 20 21 22 21 22 4 6 4 6 7 23 7 23 7 24 7 24 25 48 25 48 27 49 27 49 26 50 26 50 26 51 26 51 28 53 28 53 25 52 25 52 24 52 24 52 29 30 29 30 31 54 31 54 32 55 32 55 1 33 1 33 33 56 33 56 2 32 2 32 2 31 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="160">58.9823 -179.6002 -62.3743 -170.8417 -49.4242 67.8016 -58.9938 62.2818 -179.7882 171.4641 -67.2603 50.6696 85.2818 -36.6243 -155.6546 -145.7529 92.341 -26.6892 97.399 -141.5554 -23.8738 -81.1082 39.9374 157.619 1.2271 -179.1651 179.8991 -0.493 -1.0857 179.1605 -179.756 0.4902 0.0552 -179.9691 -0.1158 179.8371 -56.1686 -178.3387 64.2482 -176.9456 60.8844 -56.5287 66.0108 -56.1592 -173.5723 56.5423 -63.7918 178.8571 -66.151 173.515 56.1638 176.2907 55.9566 -61.3945 53.8304 176.2345 -66.2953 175.2329 -62.363 55.1073 -66.0995 56.3046 173.7749 -54.1644 -176.5825 65.9342 65.6303 -56.7878 -174.2711 -175.6986 61.8833 -55.6 -173.0595 66.1191 -53.6181 -49.1551 -169.9766 70.2863 67.4539 -53.3676 -173.1048 179.8824 0.2978 0.1409 -179.4438 -0.0077 -179.9511 179.7617 -0.1817 179.8333 -0.0889 0.1195 -179.8026 179.9805 -0.2846 -0.0836 179.6514 0.091 -179.8843 -179.8382 0.1865 0.0276 -179.9251 179.954 0.0014 179.9018 -0.0366 -0.0166 -179.955 -0.1548 179.8456 179.8205 -0.1791 -179.9393 0.0181 0.016 179.9734 0.0148 -179.9637 179.9515 -0.027 -179.8641 0.1076 0.1355 -179.8928 -0.0183 179.9679 -179.9738 0.0124 0.0027 -179.9836 179.9813 -0.005 -179.7157 0.328 0.3127 -179.6436 -179.9596 0.0537 -0.0008 -179.9876 179.9232 -0.0685 -0.0332 179.9751 -179.9385 0.0474 0.0484 -179.9657 0.0207 -179.9843 -179.9874 0.0076 -0.0874 179.9255 179.9271 -0.06 -179.9613 0.0262 0.0437</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="160">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="8.323171"
                                 y3="-1.506878"
                                 z3="0.460555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="7.363324"
                                 y3="-4.384413"
                                 z3="-0.228076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.447881"
                                 y3="2.184927"
                                 z3="0.631052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.514969"
                                 y3="-1.402175"
                                 z3="0.61228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.155058"
                                 y3="-2.118045"
                                 z3="-0.031477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.259596"
                                 y3="0.163032"
                                 z3="0.708908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.730709"
                                 y3="2.462639"
                                 z3="-0.124757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.41578"
                                 y3="-1.308745"
                                 z3="-0.119414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.236723"
                                 y3="-3.348322"
                                 z3="-0.885779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-7.608652"
                                 y3="-2.154391"
                                 z3="0.35604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.415705"
                                 y3="-4.221695"
                                 z3="-0.423979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-7.734956"
                                 y3="-3.440977"
                                 z3="-0.469226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.961074"
                                 y3="-1.287482"
                                 z3="-0.387683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.389961"
                                 y3="-0.765348"
                                 z3="0.949445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.004853"
                                 y3="2.08716"
                                 z3="0.303224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.411232"
                                 y3="1.579713"
                                 z3="0.557996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.125361"
                                 y3="1.003913"
                                 z3="0.300415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.887163"
                                 y3="-0.260905"
                                 z3="0.547582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.550971"
                                 y3="3.395118"
                                 z3="0.093783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.264556"
                                 y3="1.209328"
                                 z3="0.0831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.866679"
                                 y3="3.533798"
                                 z3="-0.122793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.386995"
                                 y3="4.560659"
                                 z3="0.083463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.195829"
                                 y3="0.074828"
                                 z3="0.085875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.406097"
                                 y3="4.851131"
                                 z3="-0.346569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.836186"
                                 y3="5.792194"
                                 z3="-0.13193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.575248"
                                 y3="5.935853"
                                 z3="-0.349006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.492101"
                                 y3="0.17743"
                                 z3="-0.249122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.426749"
                                 y3="-0.957775"
                                 z3="-0.245252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.778472"
                                 y3="-0.722339"
                                 z3="0.066529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.001035"
                                 y3="-2.262002"
                                 z3="-0.555818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.676961"
                                 y3="-1.789291"
                                 z3="0.073045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.9064"
                                 y3="-3.325322"
                                 z3="-0.553265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.246132"
                                 y3="-3.085968"
                                 z3="-0.236015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.299218"
                                 y3="-0.422307"
                                 z3="0.541612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.608825"
                                 y3="-0.925624"
                                 z3="-1.144664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.339981"
                                 y3="-3.114641"
                                 z3="-1.966931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.287101"
                                 y3="-3.913049"
                                 z3="-0.758653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.536482"
                                 y3="-1.558148"
                                 z3="0.291122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.473691"
                                 y3="-2.410841"
                                 z3="1.426172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.227349"
                                 y3="-4.572755"
                                 z3="0.610878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.477439"
                                 y3="-5.126056"
                                 z3="-1.055509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.560209"
                                 y3="-4.064652"
                                 z3="-0.078972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.000099"
                                 y3="-3.199005"
                                 z3="-1.515563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.19388"
                                 y3="-0.442219"
                                 z3="-1.068898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.188826"
                                 y3="-1.897101"
                                 z3="-0.904252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.032971"
                                 y3="-1.618189"
                                 z3="1.572689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.174477"
                                 y3="-0.232023"
                                 z3="1.53388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.460275"
                                 y3="4.423496"
                                 z3="0.252449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.747679"
                                 y3="-0.88204"
                                 z3="0.391607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.482266"
                                 y3="4.941613"
                                 z3="-0.509116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.454946"
                                 y3="6.690007"
                                 z3="-0.143026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.970156"
                                 y3="6.939833"
                                 z3="-0.516627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.925858"
                                 y3="1.144959"
                                 z3="-0.539752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.124675"
                                 y3="0.284118"
                                 z3="0.309491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.954639"
                                 y3="-2.448303"
                                 z3="-0.80613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.573252"
                                 y3="-4.336322"
                                 z3="-0.794941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                        </bondArray>
                        <formula concise="C26H23Cl2N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">457.2030999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H23Cl2N3O2/c27-19-10-8-17(16-20(19)28)9-11-22-24-23(18-6-2-3-7-21(18)29-22)25(32)31(26(24)33)15-14-30-12-4-1-5-13-30/h2-3,6-11,16H,1,4-5,12-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,25,26,10,11,22,24,30,27,32,23,8,9,13,14,29,28,19,33,31,21,20,15,17,16,18,2,1,7,5,6,3,4/E:(4,5)(12,13)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,32.1,33.1/rA:56ClClO1O1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s10s11;s5;s6s13;;s3s6s15;s15;s4s6s17;s15;s7s17;s7s19;s19;s20;s21;s22;s24s25;s23;s27;s28;s28;s1s29;s30;s2s31s32;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s22;s23;s24;s25;s26;s27;s29;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1269636 0.0450003 0.0336572</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="120">-14.01366 -13.99213 -10.03563 -10.03510 -9.97423 -9.97367 -9.97028 -9.96448 -9.95197 -9.94485 -9.94354 -9.94234 -9.93211 -9.92776 -9.92712 -9.92662 -9.92546 -9.92544 -9.92315 -9.92155 -9.92100 -9.91961 -9.91650 -9.91634 -9.91278 -9.88917 -9.88880 -9.88856 -9.19818 -9.19729 -7.02363 -7.02278 -7.01013 -7.00918 -7.00916 -7.00830 -1.02222 -1.01237 -0.89847 -0.88480 -0.86288 -0.83873 -0.80908 -0.80088 -0.78900 -0.77938 -0.74085 -0.72681 -0.71308 -0.70375 -0.68908 -0.67960 -0.67718 -0.66200 -0.63365 -0.61831 -0.59813 -0.58102 -0.57674 -0.56726 -0.56300 -0.55939 -0.54376 -0.52097 -0.51384 -0.50605 -0.49182 -0.48122 -0.47244 -0.45855 -0.45417 -0.44979 -0.43989 -0.43182 -0.43028 -0.42569 -0.41926 -0.41477 -0.41062 -0.40498 -0.40237 -0.40026 -0.39829 -0.39302 -0.39086 -0.38794 -0.38654 -0.38382 -0.38283 -0.37753 -0.35998 -0.35846 -0.35367 -0.34600 -0.34316 -0.34013 -0.33656 -0.33534 -0.33083 -0.32456 -0.31592 -0.31175 -0.30735 -0.30153 -0.29833 -0.29131 -0.28138 -0.27525 -0.27387 -0.26982 -0.26838 -0.25908 -0.25412 -0.24611 -0.24162 -0.23373 -0.22854 -0.21755 -0.20700 -0.17083</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="267">-0.13490 -0.10599 -0.05732 -0.05660 -0.05342 -0.03034 -0.00858 -0.00036 0.02160 0.05582 0.06016 0.06792 0.07701 0.08635 0.08898 0.09008 0.09887 0.10178 0.10435 0.10709 0.11169 0.11389 0.12023 0.12328 0.12432 0.12689 0.12861 0.13132 0.13435 0.13944 0.14277 0.14974 0.15204 0.15492 0.16234 0.16687 0.16949 0.17236 0.17917 0.18407 0.18713 0.19207 0.19372 0.19636 0.19824 0.20235 0.20318 0.20371 0.20930 0.21237 0.21443 0.21764 0.22128 0.22792 0.23090 0.23335 0.23735 0.23805 0.24333 0.24574 0.24701 0.25742 0.26279 0.26722 0.27446 0.27825 0.28039 0.28628 0.29274 0.29537 0.29868 0.30197 0.30866 0.31164 0.31528 0.31722 0.31895 0.32220 0.32479 0.32586 0.33324 0.33867 0.34330 0.34439 0.34646 0.34891 0.35277 0.35561 0.35922 0.35986 0.36524 0.36804 0.37136 0.37497 0.37801 0.37844 0.38432 0.38940 0.39585 0.40142 0.40352 0.40677 0.40775 0.41041 0.41304 0.41827 0.42388 0.42466 0.43151 0.43506 0.44274 0.44999 0.45768 0.46102 0.46707 0.47001 0.47621 0.48260 0.48466 0.49345 0.49647 0.49974 0.50461 0.51373 0.51966 0.52745 0.53467 0.53534 0.54219 0.54950 0.55567 0.56563 0.56634 0.58082 0.58519 0.58982 0.60906 0.61655 0.62242 0.63486 0.63745 0.63959 0.64489 0.65751 0.66349 0.67265 0.68071 0.68780 0.69444 0.70615 0.71657 0.71910 0.72838 0.73970 0.74807 0.75635 0.76523 0.77988 0.78879 0.79999 0.81813 0.82890 0.83650 0.84407 0.84796 0.85510 0.86931 0.87323 0.88681 0.89582 0.89750 0.91126 0.92563 0.93611 0.94371 0.94708 0.95321 0.95339 0.96112 0.96980 0.97673 0.98461 0.99445 1.00846 1.01926 1.02219 1.03224 1.04295 1.04745 1.06013 1.07351 1.08714 1.09897 1.10428 1.10577 1.11458 1.11864 1.13706 1.13952 1.14282 1.15932 1.16459 1.17110 1.17241 1.19757 1.21282 1.21805 1.21990 1.24063 1.25071 1.25512 1.26929 1.28823 1.31388 1.34952 1.37522 1.39234 1.41024 1.42479 1.44993 1.45893 1.49640 1.50287 1.56735 1.68237 1.76030 5.84556 5.85279 5.88318 5.88511 5.91322 5.94793 8.77851 8.95842 22.23694 22.35146 22.45390 22.48035 22.49669 22.52798 22.53600 22.54472 22.55034 22.56032 22.58209 22.58523 22.59654 22.60936 22.63053 22.64278 22.65812 22.67242 22.67476 22.67939 22.69149 22.72368 22.76468 22.76816 22.78881 22.82077 31.50412 31.54529 31.55560 41.52774 41.55756 217.68703 217.88687</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="392">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="392">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="392">-100.71693 -100.71603 -18.78245 -18.78163 -14.05349 -14.01366 -13.99213 -10.03563 -10.03510 -9.97423 -9.97367 -9.97028 -9.96448 -9.95197 -9.94485 -9.94354 -9.94234 -9.93211 -9.92776 -9.92712 -9.92662 -9.92546 -9.92544 -9.92315 -9.92155 -9.92100 -9.91961 -9.91650 -9.91634 -9.91278 -9.88917 -9.88880 -9.88856 -9.19818 -9.19729 -7.02363 -7.02278 -7.01013 -7.00918 -7.00916 -7.00830 -1.02222 -1.01237 -0.89847 -0.88480 -0.86288 -0.83873 -0.80908 -0.80088 -0.78900 -0.77938 -0.74085 -0.72681 -0.71308 -0.70375 -0.68908 -0.67960 -0.67718 -0.66200 -0.63365 -0.61831 -0.59813 -0.58102 -0.57674 -0.56726 -0.56300 -0.55939 -0.54376 -0.52097 -0.51384 -0.50605 -0.49182 -0.48122 -0.47244 -0.45855 -0.45417 -0.44979 -0.43989 -0.43182 -0.43028 -0.42569 -0.41926 -0.41477 -0.41062 -0.40498 -0.40237 -0.40026 -0.39829 -0.39302 -0.39086 -0.38794 -0.38654 -0.38382 -0.38283 -0.37753 -0.35998 -0.35846 -0.35367 -0.34600 -0.34316 -0.34013 -0.33656 -0.33534 -0.33083 -0.32456 -0.31592 -0.31175 -0.30735 -0.30153 -0.29833 -0.29131 -0.28138 -0.27525 -0.27387 -0.26982 -0.26838 -0.25908 -0.25412 -0.24611 -0.24162 -0.23373 -0.22854 -0.21755 -0.20700 -0.17083 -0.13490 -0.10599 -0.05732 -0.05660 -0.05342 -0.03034 -0.00858 -0.00036 0.02160 0.05582 0.06016 0.06792 0.07701 0.08635 0.08898 0.09008 0.09887 0.10178 0.10435 0.10709 0.11169 0.11389 0.12023 0.12328 0.12432 0.12689 0.12861 0.13132 0.13435 0.13944 0.14277 0.14974 0.15204 0.15492 0.16234 0.16687 0.16949 0.17236 0.17917 0.18407 0.18713 0.19207 0.19372 0.19636 0.19824 0.20235 0.20318 0.20371 0.20930 0.21237 0.21443 0.21764 0.22128 0.22792 0.23090 0.23335 0.23735 0.23805 0.24333 0.24574 0.24701 0.25742 0.26279 0.26722 0.27446 0.27825 0.28039 0.28628 0.29274 0.29537 0.29868 0.30197 0.30866 0.31164 0.31528 0.31722 0.31895 0.32220 0.32479 0.32586 0.33324 0.33867 0.34330 0.34439 0.34646 0.34891 0.35277 0.35561 0.35922 0.35986 0.36524 0.36804 0.37136 0.37497 0.37801 0.37844 0.38432 0.38940 0.39585 0.40142 0.40352 0.40677 0.40775 0.41041 0.41304 0.41827 0.42388 0.42466 0.43151 0.43506 0.44274 0.44999 0.45768 0.46102 0.46707 0.47001 0.47621 0.48260 0.48466 0.49345 0.49647 0.49974 0.50461 0.51373 0.51966 0.52745 0.53467 0.53534 0.54219 0.54950 0.55567 0.56563 0.56634 0.58082 0.58519 0.58982 0.60906 0.61655 0.62242 0.63486 0.63745 0.63959 0.64489 0.65751 0.66349 0.67265 0.68071 0.68780 0.69444 0.70615 0.71657 0.71910 0.72838 0.73970 0.74807 0.75635 0.76523 0.77988 0.78879 0.79999 0.81813 0.82890 0.83650 0.84407 0.84796 0.85510 0.86931 0.87323 0.88681 0.89582 0.89750 0.91126 0.92563 0.93611 0.94371 0.94708 0.95321 0.95339 0.96112 0.96980 0.97673 0.98461 0.99445 1.00846 1.01926 1.02219 1.03224 1.04295 1.04745 1.06013 1.07351 1.08714 1.09897 1.10428 1.10577 1.11458 1.11864 1.13706 1.13952 1.14282 1.15932 1.16459 1.17110 1.17241 1.19757 1.21282 1.21805 1.21990 1.24063 1.25071 1.25512 1.26929 1.28823 1.31388 1.34952 1.37522 1.39234 1.41024 1.42479 1.44993 1.45893 1.49640 1.50287 1.56735 1.68237 1.76030 5.84556 5.85279 5.88318 5.88511 5.91322 5.94793 8.77851 8.95842 22.23694 22.35146 22.45390 22.48035 22.49669 22.52798 22.53600 22.54472 22.55034 22.56032 22.58209 22.58523 22.59654 22.60936 22.63053 22.64278 22.65812 22.67242 22.67476 22.67939 22.69149 22.72368 22.76468 22.76816 22.78881 22.82077 31.50412 31.54529 31.55560 41.52774 41.55756 217.68703 217.88687</array>
                     <matrix cols="392"
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                                 z3="0.142871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.235958"
                                 y3="1.146425"
                                 z3="0.102115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.881724"
                                 y3="3.494097"
                                 z3="-0.065173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.373766"
                                 y3="4.568348"
                                 z3="0.148135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.149697"
                                 y3="0.000139"
                                 z3="0.081461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.450242"
                                 y3="4.79645"
                                 z3="-0.260728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.779961"
                                 y3="5.816887"
                                 z3="-0.045719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.636006"
                                 y3="5.929928"
                                 z3="-0.250576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.499448"
                                 y3="0.127841"
                                 z3="-0.120539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.478837"
                                 y3="-0.963452"
                                 z3="-0.158457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.847544"
                                 y3="-0.636506"
                                 z3="-0.375109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.135122"
                                 y3="-2.338245"
                                 z3="0.009264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.83286"
                                 y3="-1.63882"
                                 z3="-0.422565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.120823"
                                 y3="-3.337878"
                                 z3="-0.039205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.475078"
                                 y3="-2.99351"
                                 z3="-0.255679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.275406"
                                 y3="-0.41532"
                                 z3="0.444469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.620741"
                                 y3="-0.949986"
                                 z3="-1.228611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.499361"
                                 y3="-3.12072"
                                 z3="-2.048638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.422643"
                                 y3="-3.966218"
                                 z3="-0.885734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.565077"
                                 y3="-1.44703"
                                 z3="0.235142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.52593"
                                 y3="-2.345176"
                                 z3="1.379961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.355301"
                                 y3="-4.575162"
                                 z3="0.53999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.655259"
                                 y3="-5.117348"
                                 z3="-1.137728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.702669"
                                 y3="-3.981006"
                                 z3="-0.109227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.111342"
                                 y3="-3.127033"
                                 z3="-1.556364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.11836"
                                 y3="-0.595289"
                                 z3="-1.158535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.197776"
                                 y3="-2.081136"
                                 z3="-0.770427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.150868"
                                 y3="-1.543833"
                                 z3="1.620882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.262982"
                                 y3="-0.152407"
                                 z3="1.394657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.451634"
                                 y3="4.465261"
                                 z3="0.306409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.677459"
                                 y3="-0.975722"
                                 z3="0.239822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.531278"
                                 y3="4.860588"
                                 z3="-0.414708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.396356"
                                 y3="6.722126"
                                 z3="-0.041955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.078401"
                                 y3="6.920896"
                                 z3="-0.400187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.883375"
                                 y3="1.146395"
                                 z3="-0.26863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.144298"
                                 y3="0.409054"
                                 z3="-0.507311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.094562"
                                 y3="-2.63082"
                                 z3="0.178249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.855064"
                                 y3="-4.391107"
                                 z3="0.089361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                        </bondArray>
                        <formula concise="C26H23Cl2N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">457.2030999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H23Cl2N3O2/c27-19-10-8-17(16-20(19)28)9-11-22-24-23(18-6-2-3-7-21(18)29-22)25(32)31(26(24)33)15-14-30-12-4-1-5-13-30/h2-3,6-11,16H,1,4-5,12-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,25,26,10,11,22,24,30,27,32,23,8,9,13,14,29,28,19,33,31,21,20,15,17,16,18,2,1,7,5,6,3,4/E:(4,5)(12,13)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,32.1,33.1/rA:56ClClO1O1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s10s11;s5;s6s13;;s3s6s15;s15;s4s6s17;s15;s7s17;s7s19;s19;s20;s21;s22;s24s25;s23;s27;s28;s28;s1s29;s30;s2s31s32;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s22;s23;s24;s25;s26;s27;s29;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1285397 0.0430157 0.0326052</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= 353 353 353 353 353 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 31878 NPrTT= 161221 LenC2= 21939 LenP2D= 64565.</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= 392 RedAO= T EigKep= 4.40D-04 NBF= 392</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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= 348 349 350 350 350 MxSgAt= 56 MxSgA2= 56.</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">-2236.90124256525</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2236.45031185574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.450930709514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.14156637721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.691254521470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.45583392415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.314267546938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.46890270529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013068781147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.48192723782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013024532522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.48380928256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001882044741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.48391326504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103982487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.48395945201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046186969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.48380292605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000156525963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.48382768889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024762841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.48380893155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018757342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.48383099891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022067363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.48383199152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000992610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.48383200171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.48383200205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.48383200220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.48383200224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-2237.48383200</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.229663264971e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.182916974110e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.073686743832e+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=      484358 IEndB=      484358 NGot=   939524096 MDV=   939210435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939210435 LenY=   939056330</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">-1.31530561e+00 7.74907782e-01 -6.11644270e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">17 17 8 8 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045823963 0.011633865 0.011523443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028728928 -0.039356421 -0.000960795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.069198783 0.040774015 0.005031483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026102411 -0.077422779 0.004489615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002050313 0.003095868 -0.020949233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000096312 0.000568030 0.003868153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008679920 0.008708630 -0.002524962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003709411 -0.001709543 0.013504685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002934781 -0.003779370 0.011933518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003715317 0.004758388 0.003940091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002384017 -0.006576511 -0.000859934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005545623 -0.003206591 0.000828932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001657101 -0.007227791 0.010551861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007818141 0.004643942 0.002602986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010410721 -0.011555486 0.002611366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.071312683 -0.046500750 -0.004096137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001926841 0.000086206 0.001032060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036694554 0.076724731 -0.002525613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005674342 0.012439165 -0.000595914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003021726 -0.007315751 -0.000023633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011404407 0.002167154 -0.002250120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013682268 -0.020686615 0.004303985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026137068 0.000316718 0.004232772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013097827 -0.021107668 0.000564267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008002645 0.019810489 -0.003319388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012109516 0.019746737 -0.000489674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025851823 -0.000092135 -0.004730095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007682421 0.012418587 -0.000206613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000395522 0.002512820 -0.002636882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008174159 -0.007029311 -0.000403218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027038064 -0.000348914 -0.005405820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007757923 -0.003833956 -0.001508431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019026308 0.018479417 -0.000524004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000102729 -0.002098587 -0.002578258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001005713 -0.000444135 -0.005505411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001687962 0.002985658 -0.004424113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002522355 0.002616269 -0.000651146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001200834 0.001624486 -0.001051490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001697993 0.000018921 -0.001175573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000695059 0.002007257 -0.000480117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000320309 -0.001145679 -0.001959639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000701022 -0.000587165 0.000484752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000803627 0.001372680 -0.002299665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003004468 0.001841815 0.000326036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003348729 -0.000708037 0.003544735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001158019 0.005284374 -0.006025331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004836203 -0.001095676 -0.005221899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000313054 0.001099880 -0.000187485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003066081 0.001182069 -0.001368479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001155859 -0.000889289 -0.000058924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002881792 0.001932546 0.000192249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002093112 0.002014286 -0.000531756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004469099 0.001986980 0.003394355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000747439 0.001539219 0.000270658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001311112 0.000013594 -0.001174350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000669851 -0.001686637 -0.000527901</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077422779</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015494927</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51145395352</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51147513520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021181685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51147492879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000206410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51147519664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000267848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51147524456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51147524999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51147525113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51147525119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51147525126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</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">-2237.51147525</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.228428554260e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.175475278037e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.037065794738e+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=      484358 IEndB=      484358 NGot=   939524096 MDV=   939210435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939210435 LenY=   939056330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="392">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="392">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="392">-100.717896 -100.715924 -18.782498 -18.782204 -14.066571 -14.019227 -13.990500 -10.039478 -10.039396 -9.987819 -9.987365 -9.976792 -9.968968 -9.958672 -9.951503 -9.950749 -9.944089 -9.943826 -9.937815 -9.936509 -9.933306 -9.931769 -9.931337 -9.928597 -9.927570 -9.926862 -9.926484 -9.919642 -9.918008 -9.917133 -9.891277 -9.890426 -9.890304 -9.196806 -9.194840 -7.022876 -7.020970 -7.008869 -7.008104 -7.006796 -7.006189 -0.998467 -0.980540 -0.900692 -0.887928 -0.843759 -0.841565 -0.797956 -0.787940 -0.783867 -0.782006 -0.740138 -0.726622 -0.713203 -0.705861 -0.692056 -0.681242 -0.678196 -0.667017 -0.639282 -0.622427 -0.603372 -0.586595 -0.577980 -0.569418 -0.566810 -0.560839 -0.543830 -0.524202 -0.514862 -0.506971 -0.491128 -0.481809 -0.473054 -0.460242 -0.455441 -0.448887 -0.439757 -0.434020 -0.429495 -0.425419 -0.420940 -0.417293 -0.409262 -0.403173 -0.401332 -0.400604 -0.396843 -0.391807 -0.389871 -0.384843 -0.381538 -0.380893 -0.375545 -0.369341 -0.361804 -0.359438 -0.355912 -0.346799 -0.345861 -0.339131 -0.337515 -0.335559 -0.332434 -0.326800 -0.317623 -0.309481 -0.306822 -0.301552 -0.297264 -0.289131 -0.282321 -0.276239 -0.275462 -0.271848 -0.270439 -0.257377 -0.255157 -0.252514 -0.242147 -0.239703 -0.231874 -0.222534 -0.208133 -0.166609 -0.144328 -0.117231 -0.065225 -0.064788 -0.060946 -0.050333 -0.036003 -0.006826 0.009024 0.014125 0.051113 0.069176 0.075535 0.085515 0.085845 0.089817 0.093399 0.098397 0.099997 0.105744 0.109337 0.111024 0.117565 0.119876 0.121407 0.121733 0.124962 0.128359 0.132296 0.136402 0.141428 0.144703 0.149454 0.150624 0.158078 0.163132 0.164966 0.166442 0.176993 0.183697 0.186080 0.187473 0.191370 0.194180 0.197996 0.201295 0.201506 0.202534 0.206017 0.208942 0.214072 0.216710 0.219490 0.224010 0.230302 0.235280 0.236084 0.238496 0.244407 0.246665 0.249661 0.253628 0.257059 0.264033 0.267508 0.275289 0.279246 0.286601 0.290340 0.294451 0.296635 0.299391 0.302522 0.306120 0.310439 0.313571 0.314508 0.317173 0.318625 0.325864 0.327886 0.333269 0.337154 0.342248 0.344661 0.346364 0.348713 0.349845 0.352906 0.354401 0.356705 0.359213 0.364468 0.366362 0.372326 0.375328 0.378725 0.381758 0.388316 0.393682 0.395210 0.395719 0.406579 0.407532 0.410822 0.415035 0.416936 0.418911 0.432367 0.432760 0.435346 0.437680 0.443478 0.454520 0.459994 0.465308 0.471700 0.475000 0.478745 0.484406 0.488466 0.491731 0.495238 0.503541 0.510346 0.519998 0.522356 0.528074 0.531554 0.541129 0.554333 0.556247 0.560312 0.564380 0.575021 0.576877 0.596613 0.597794 0.609467 0.627027 0.630571 0.642402 0.645194 0.648101 0.660516 0.663151 0.676451 0.679134 0.688666 0.699132 0.710043 0.712613 0.716858 0.732125 0.750944 0.758256 0.762044 0.774048 0.778218 0.798020 0.816275 0.822985 0.827357 0.837029 0.842220 0.853332 0.860754 0.871056 0.885393 0.894894 0.904175 0.906433 0.923148 0.937080 0.939942 0.946461 0.947671 0.954626 0.958363 0.964090 0.976975 0.985286 1.001831 1.012871 1.018149 1.026583 1.030756 1.038235 1.050553 1.065976 1.077657 1.088273 1.102483 1.105453 1.111307 1.112506 1.124399 1.132449 1.139476 1.141233 1.152358 1.166748 1.173554 1.178499 1.185268 1.211115 1.221211 1.226492 1.243008 1.251088 1.263655 1.276847 1.292844 1.316491 1.344695 1.367989 1.386243 1.422217 1.441724 1.454643 1.476038 1.495463 1.503742 1.580912 1.681087 1.755660 5.845475 5.847621 5.881674 5.888711 5.910216 5.946505 8.748313 8.895457 22.227621 22.355240 22.449382 22.478402 22.483396 22.527037 22.532065 22.542867 22.543507 22.555285 22.577189 22.583644 22.597050 22.597481 22.615562 22.638205 22.655712 22.665524 22.670268 22.672655 22.688343 22.715911 22.747635 22.753675 22.780692 22.804357 31.493783 31.545982 31.549779 41.522017 41.553612 217.644679 217.808229</array>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">Cl Cl O O 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 C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
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               <property>
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                            dictRef="x:d"
                            size="3">-1.37196522e+00 8.02988058e-01 -3.02385879e-01</array>
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               <property dictRef="cc:forces">
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                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">457.2030999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H23Cl2N3O2/c27-19-10-8-17(16-20(19)28)9-11-22-24-23(18-6-2-3-7-21(18)29-22)25(32)31(26(24)33)15-14-30-12-4-1-5-13-30/h2-3,6-11,16H,1,4-5,12-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,25,26,10,11,22,24,30,27,32,23,8,9,13,14,29,28,19,33,31,21,20,15,17,16,18,2,1,7,5,6,3,4/E:(4,5)(12,13)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,32.1,33.1/rA:56ClClO1O1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s10s11;s5;s6s13;;s3s6s15;s15;s4s6s17;s15;s7s17;s7s19;s19;s20;s21;s22;s24s25;s23;s27;s28;s28;s1s29;s30;s2s31s32;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s22;s23;s24;s25;s26;s27;s29;s30;s32;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278592</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H23Cl2N3O2)]</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="8.5550"
                        y3="-1.1499"
                        z3="-0.70023"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="7.71004"
                        y3="-4.3121"
                        z3="-0.31172"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.51667"
                        y3="2.21249"
                        z3="0.66105"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.6045"
                        y3="-1.47765"
                        z3="0.6048"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.21299"
                        y3="-2.1574"
                        z3="-0.1331"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.32564"
                        y3="0.15566"
                        z3="0.69598"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.73199"
                        y3="2.40673"
                        z3="-0.08313"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-6.43361"
                        y3="-1.31197"
                        z3="-0.18247"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.35624"
                        y3="-3.37921"
                        z3="-0.96576"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-7.66851"
                        y3="-2.09184"
                        z3="0.31176"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.55604"
                        y3="-4.2245"
                        z3="-0.49083"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-7.85719"
                        y3="-3.38946"
                        z3="-0.50818"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.97571"
                        y3="-1.39449"
                        z3="-0.39031"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.46301"
                        y3="-0.74869"
                        z3="0.92384"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.04346"
                        y3="2.0659"
                        z3="0.32999"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.44177"
                        y3="1.56541"
                        z3="0.5713"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.17241"
                        y3="0.96817"
                        z3="0.31322"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.97632"
                        y3="-0.27629"
                        z3="0.54279"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.5622"
                        y3="3.38884"
                        z3="0.14287"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.23596"
                        y3="1.14643"
                        z3="0.10212"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.88172"
                        y3="3.4941"
                        z3="-0.06517"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.37377"
                        y3="4.56835"
                        z3="0.14814"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.1497"
                        y3="0.00014"
                        z3="0.08146"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.45024"
                        y3="4.79645"
                        z3="-0.26073"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.77996"
                        y3="5.81689"
                        z3="-0.04572"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.63601"
                        y3="5.92993"
                        z3="-0.25058"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.49945"
                        y3="0.12784"
                        z3="-0.12054"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.47884"
                        y3="-0.96345"
                        z3="-0.15846"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.84754"
                        y3="-0.63651"
                        z3="-0.37511"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.13512"
                        y3="-2.33825"
                        z3="0.00926"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.83286"
                        y3="-1.63882"
                        z3="-0.42257"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.12082"
                        y3="-3.33788"
                        z3="-0.03921"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.47508"
                        y3="-2.99351"
                        z3="-0.25568"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.27541"
                        y3="-0.41532"
                        z3="0.44447"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.62074"
                        y3="-0.94999"
                        z3="-1.22861"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.49936"
                        y3="-3.12072"
                        z3="-2.04864"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.42264"
                        y3="-3.96622"
                        z3="-0.88573"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.56508"
                        y3="-1.44703"
                        z3="0.23514"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.52593"
                        y3="-2.34518"
                        z3="1.37996"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.3553"
                        y3="-4.57516"
                        z3="0.53999"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.65526"
                        y3="-5.11735"
                        z3="-1.13773"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.70267"
                        y3="-3.98101"
                        z3="-0.10923"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.11134"
                        y3="-3.12703"
                        z3="-1.55636"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.11836"
                        y3="-0.59529"
                        z3="-1.15854"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.19778"
                        y3="-2.08114"
                        z3="-0.77043"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.15087"
                        y3="-1.54383"
                        z3="1.62088"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.26298"
                        y3="-0.15241"
                        z3="1.39466"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.45163"
                        y3="4.46526"
                        z3="0.30641"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.67746"
                        y3="-0.97572"
                        z3="0.23982"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.53128"
                        y3="4.86059"
                        z3="-0.41471"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.39636"
                        y3="6.72213"
                        z3="-0.04196"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.0784"
                        y3="6.9209"
                        z3="-0.40019"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.88338"
                        y3="1.1464"
                        z3="-0.26863"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.1443"
                        y3="0.40905"
                        z3="-0.50731"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.09456"
                        y3="-2.63082"
                        z3="0.17825"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.85506"
                        y3="-4.39111"
                        z3="0.08936"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
               </bondArray>
               <formula concise="C26H23Cl2N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">457.2030999999996</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/C26H23Cl2N3O2/c27-19-10-8-17(16-20(19)28)9-11-22-24-23(18-6-2-3-7-21(18)29-22)25(32)31(26(24)33)15-14-30-12-4-1-5-13-30/h2-3,6-11,16H,1,4-5,12-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,25,26,10,11,22,24,30,27,32,23,8,9,13,14,29,28,19,33,31,21,20,15,17,16,18,2,1,7,5,6,3,4/E:(4,5)(12,13)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,32.1,33.1/rA:56ClClO1O1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s10s11;s5;s6s13;;s3s6s15;s15;s4s6s17;s15;s7s17;s7s19;s19;s20;s21;s22;s24s25;s23;s27;s28;s28;s1s29;s30;s2s31s32;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s22;s23;s24;s25;s26;s27;s29;s30;s32;/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-19880.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=000278592-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">000278592</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">35 35 16 16 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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">34.9688527 34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">3 3 0 0 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000507 0.000082 0.091369 0.023012</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.326268e-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">3251.7469871166</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">908</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">125</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">125</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H23Cl2N3O2</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="-8.194021"
                                 y3="-0.385326"
                                 z3="0.406854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-7.534843"
                                 y3="-3.574087"
                                 z3="-0.104713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.093696"
                                 y3="2.271392"
                                 z3="-0.508392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.959808"
                                 y3="-1.228118"
                                 z3="-0.690433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.496291"
                                 y3="-2.226771"
                                 z3="0.12669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.779897"
                                 y3="0.296681"
                                 z3="-0.665628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.151221"
                                 y3="2.760909"
                                 z3="0.117049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.764787"
                                 y3="-1.462385"
                                 z3="0.243929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.541743"
                                 y3="-3.490556"
                                 z3="0.906082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.962283"
                                 y3="-2.295563"
                                 z3="-0.255365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.699669"
                                 y3="-4.387603"
                                 z3="0.422245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="8.048734"
                                 y3="-3.63721"
                                 z3="0.50897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.301766"
                                 y3="-1.399944"
                                 z3="0.388453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.865256"
                                 y3="-0.666205"
                                 z3="-0.906924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.608149"
                                 y3="2.265504"
                                 z3="-0.244095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.979036"
                                 y3="1.689551"
                                 z3="-0.474138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.671149"
                                 y3="1.224768"
                                 z3="-0.298329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.402943"
                                 y3="-0.056274"
                                 z3="-0.564857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.204235"
                                 y3="3.606467"
                                 z3="-0.00861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.728772"
                                 y3="1.481388"
                                 z3="-0.113358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.235566"
                                 y3="3.792661"
                                 z3="0.169122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.086597"
                                 y3="4.731955"
                                 z3="0.059401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.71145"
                                 y3="0.394747"
                                 z3="-0.166952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.72803"
                                 y3="5.118195"
                                 z3="0.409991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.565641"
                                 y3="6.00549"
                                 z3="0.295511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.154299"
                                 y3="6.197832"
                                 z3="0.471089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.055747"
                                 y3="0.597688"
                                 z3="0.008037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.101012"
                                 y3="-0.43077"
                                 z3="-0.027396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.452372"
                                 y3="-0.028626"
                                 z3="0.170839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.838044"
                                 y3="-1.815682"
                                 z3="-0.249187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.49834"
                                 y3="-0.968413"
                                 z3="0.148839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.884259"
                                 y3="-2.752817"
                                 z3="-0.270062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.220124"
                                 y3="-2.334199"
                                 z3="-0.070864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.678909"
                                 y3="-0.530917"
                                 z3="-0.345179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.945606"
                                 y3="-1.159144"
                                 z3="1.30967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.671297"
                                 y3="-3.289357"
                                 z3="2.002745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.576327"
                                 y3="-4.013887"
                                 z3="0.776926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.894391"
                                 y3="-1.712125"
                                 z3="-0.127869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.833185"
                                 y3="-2.492295"
                                 z3="-1.337117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.505561"
                                 y3="-4.67938"
                                 z3="-0.62801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.726396"
                                 y3="-5.312469"
                                 z3="1.030034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.866691"
                                 y3="-4.262423"
                                 z3="0.10401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.290248"
                                 y3="-3.43752"
                                 z3="1.573837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.472543"
                                 y3="-0.645769"
                                 z3="1.195477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.473164"
                                 y3="-2.052588"
                                 z3="0.718041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.523703"
                                 y3="-1.408855"
                                 z3="-1.646765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.712733"
                                 y3="-0.101057"
                                 z3="-1.330676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.159959"
                                 y3="4.568655"
                                 z3="-0.077357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.295985"
                                 y3="-0.600858"
                                 z3="-0.358136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.806832"
                                 y3="5.243047"
                                 z3="0.540611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.236378"
                                 y3="6.86966"
                                 z3="0.347828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.230226"
                                 y3="7.207016"
                                 z3="0.654942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.3802"
                                 y3="1.630785"
                                 z3="0.193038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.687762"
                                 y3="1.026639"
                                 z3="0.343304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.813262"
                                 y3="-2.16511"
                                 z3="-0.406168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.680363"
                                 y3="-3.813948"
                                 z3="-0.439993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                        </bondArray>
                        <formula concise="C26H23Cl2N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">457.2030999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H23Cl2N3O2/c27-19-10-8-17(16-20(19)28)9-11-22-24-23(18-6-2-3-7-21(18)29-22)25(32)31(26(24)33)15-14-30-12-4-1-5-13-30/h2-3,6-11,16H,1,4-5,12-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,25,26,10,11,22,24,30,27,32,23,8,9,13,14,29,28,19,33,31,21,20,15,17,16,18,2,1,7,5,6,3,4/E:(4,5)(12,13)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,32.1,33.1/rA:56ClClO1O1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s10s11;s5;s6s13;;s3s6s15;s15;s4s6s17;s15;s7s17;s7s19;s19;s20;s21;s22;s24s25;s23;s27;s28;s28;s1s29;s30;s2s31s32;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s22;s23;s24;s25;s26;s27;s29;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1285397 0.0430157 0.0326052</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 31878 NPrTT= 161221 LenC2= 21939 LenP2D= 64565.</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= 392 RedAO= T EigKep= 4.40D-04 NBF= 392</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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= 348 348 348 348 349 MxSgAt= 56 MxSgA2= 56.</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">-2236.94645884486</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2236.20699390873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.739464936135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2236.43112370739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224129798662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.37096628025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.939842572863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.47185704214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100890761885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.49237342190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020516379768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.50743502076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015061598859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51067504944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003240028677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51115435957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000479310132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51123813776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083778185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51125029736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012159608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51134980397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099506606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51137030434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020500373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51135590055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014403794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51137411646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018215912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51137469830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000581835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51137471009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51137471079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51137471095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.51137471080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000147</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">-2237.51137471</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.228429073559e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.175475362407e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.037066188686e+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=      485002 IEndB=      485002 NGot=   939524096 MDV=   939209791</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939209791 LenY=   939055686</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111</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= 939523140 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= 550000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 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 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 3.34D-14 1.00D-09 XBig12= 1.73D+03 2.81D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 3.34D-14 1.00D-09 XBig12= 6.58D+02 4.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 3.34D-14 1.00D-09 XBig12= 1.64D+00 1.73D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 3.34D-14 1.00D-09 XBig12= 3.22D-03 7.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">125 vectors produced by pass 4 Test12= 3.34D-14 1.00D-09 XBig12= 7.16D-07 7.33D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 3.34D-14 1.00D-09 XBig12= 8.48D-11 6.61D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 3.34D-14 1.00D-09 XBig12= 1.14D-14 7.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 821 with 171 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 408.72 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">577.875 89.319 489.048 -16.376 24.274 159.251</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1034.460 223.7061010 .305 -44.727 77.740 267.645</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">PT11794.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T10:22:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="125">-100.71790 -100.71592 -18.78250 -18.78220 -14.06657 -14.01923 -13.99048 -10.03948 -10.03939 -9.98782 -9.98737 -9.97679 -9.96896 -9.95867 -9.95150 -9.95075 -9.94409 -9.94383 -9.93782 -9.93652 -9.93330 -9.93177 -9.93134 -9.92860 -9.92756 -9.92686 -9.92648 -9.91964 -9.91800 -9.91712 -9.89127 -9.89041 -9.89030 -9.19681 -9.19483 -7.02288 -7.02096 -7.00887 -7.00811 -7.00679 -7.00618 -0.99846 -0.98054 -0.90069 -0.88793 -0.84374 -0.84157 -0.79795 -0.78794 -0.78387 -0.78201 -0.74014 -0.72661 -0.71320 -0.70586 -0.69206 -0.68124 -0.67820 -0.66702 -0.63928 -0.62242 -0.60337 -0.58659 -0.57798 -0.56942 -0.56681 -0.56084 -0.54383 -0.52420 -0.51486 -0.50697 -0.49113 -0.48181 -0.47305 -0.46024 -0.45544 -0.44889 -0.43975 -0.43401 -0.42950 -0.42542 -0.42094 -0.41729 -0.40926 -0.40317 -0.40133 -0.40060 -0.39684 -0.39181 -0.38987 -0.38484 -0.38154 -0.38090 -0.37554 -0.36934 -0.36180 -0.35944 -0.35591 -0.34680 -0.34586 -0.33913 -0.33752 -0.33556 -0.33243 -0.32680 -0.31762 -0.30948 -0.30682 -0.30155 -0.29727 -0.28914 -0.28232 -0.27624 -0.27546 -0.27185 -0.27044 -0.25738 -0.25516 -0.25251 -0.24215 -0.23970 -0.23187 -0.22254 -0.20813 -0.16660</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="267">-0.14432 -0.11723 -0.06522 -0.06479 -0.06095 -0.05034 -0.03600 -0.00682 0.00902 0.01413 0.05111 0.06919 0.07554 0.08552 0.08584 0.08983 0.09340 0.09840 0.10000 0.10575 0.10934 0.11102 0.11756 0.11988 0.12141 0.12173 0.12497 0.12836 0.13231 0.13640 0.14143 0.14471 0.14946 0.15063 0.15809 0.16313 0.16497 0.16645 0.17699 0.18369 0.18608 0.18747 0.19136 0.19418 0.19800 0.20130 0.20152 0.20252 0.20601 0.20894 0.21407 0.21671 0.21949 0.22402 0.23031 0.23528 0.23611 0.23851 0.24442 0.24666 0.24965 0.25363 0.25707 0.26405 0.26752 0.27529 0.27925 0.28660 0.29034 0.29445 0.29664 0.29939 0.30253 0.30613 0.31044 0.31357 0.31452 0.31718 0.31863 0.32586 0.32788 0.33329 0.33716 0.34225 0.34467 0.34636 0.34872 0.34986 0.35292 0.35438 0.35672 0.35922 0.36445 0.36638 0.37234 0.37534 0.37873 0.38177 0.38833 0.39369 0.39522 0.39572 0.40659 0.40754 0.41081 0.41502 0.41694 0.41893 0.43239 0.43277 0.43535 0.43768 0.44348 0.45455 0.46000 0.46532 0.47171 0.47500 0.47876 0.48441 0.48847 0.49175 0.49524 0.50355 0.51034 0.52000 0.52236 0.52808 0.53156 0.54112 0.55434 0.55626 0.56030 0.56439 0.57502 0.57687 0.59662 0.59779 0.60948 0.62702 0.63057 0.64242 0.64514 0.64810 0.66052 0.66315 0.67648 0.67913 0.68866 0.69913 0.71005 0.71261 0.71685 0.73212 0.75096 0.75827 0.76207 0.77407 0.77822 0.79804 0.81630 0.82299 0.82738 0.83703 0.84225 0.85337 0.86075 0.87106 0.88540 0.89489 0.90418 0.90644 0.92315 0.93708 0.93996 0.94647 0.94767 0.95464 0.95838 0.96410 0.97699 0.98528 1.00184 1.01289 1.01815 1.02658 1.03077 1.03820 1.05056 1.06598 1.07766 1.08825 1.10249 1.10546 1.11129 1.11252 1.12440 1.13245 1.13948 1.14122 1.15237 1.16676 1.17356 1.17850 1.18525 1.21115 1.22120 1.22648 1.24299 1.25109 1.26366 1.27686 1.29285 1.31650 1.34470 1.36800 1.38625 1.42223 1.44172 1.45464 1.47604 1.49544 1.50376 1.58092 1.68108 1.75567 5.84547 5.84763 5.88168 5.88870 5.91021 5.94650 8.74832 8.89547 22.22762 22.35524 22.44939 22.47841 22.48340 22.52704 22.53207 22.54287 22.54351 22.55529 22.57719 22.58365 22.59705 22.59749 22.61556 22.63821 22.65571 22.66552 22.67027 22.67267 22.68834 22.71591 22.74764 22.75368 22.78069 22.80436 31.49378 31.54601 31.54977 41.52202 41.55361 217.64468 217.80823</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">Cl Cl O O 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 C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.013034 -0.000658 -0.209046 -0.215669 -0.074610 -0.215653 -0.052822 -0.365704 -0.373323 -0.391964 -0.385219 -0.399809 -0.347454 -0.378716 0.120440 0.097782 -0.007088 0.089190 0.314326 0.088275 -0.103929 -0.372197 -0.328310 -0.322087 -0.242660 -0.223731 -0.316984 0.542357 -0.376980 -0.398429 -0.097596 -0.212826 -0.107483 0.215898 0.178211 0.169585 0.216254 0.193485 0.205605 0.204313 0.193356 0.215638 0.189482 0.204833 0.236304 0.251358 0.246251 0.287275 0.277590 0.269144 0.237575 0.237891 0.276878 0.264465 0.250010 0.260208</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl O O 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 C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.013034 -0.000658 -0.209046 -0.215669 -0.074610 -0.215653 -0.052822 0.028405 0.012516 0.007126 0.012450 0.005311 0.093683 0.118893 0.120440 0.097782 -0.007088 0.089190 0.314326 0.088275 -0.103929 -0.084921 -0.050720 -0.052943 -0.005085 0.014160 -0.040107 0.542357 -0.112514 -0.148419 -0.097596 0.047382 -0.107483</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">1.40993182e+00 7.01224673e-01 3.71546845e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.77875362e+02 8.93191546e+01 4.89048056e+02 -1.63762031e+01 2.42735341e+01 1.59250727e+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">-12.9783 -6.0224 -2.6014 -0.0005 0.0011 0.0014 3.9362 11.4863 14.3640</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="162">-11.4302 11.1673 14.1005 24.4460 29.6181 32.1180 58.1443 63.1276 84.5937 89.8199 105.6918 126.2344 130.4597 132.6841 139.8021 177.8789 179.4831 192.2791 200.3667 212.9108 229.5004 239.6413 260.9593 285.7781 298.0754 304.7958 324.9799 328.3920 351.3208 355.7497 372.8123 384.9117 392.0503 419.5066 435.9716 436.4161 443.2032 447.6623 457.5728 487.1029 509.6632 532.7738 546.6665 556.1706 574.4460 590.2355 611.3811 631.4496 638.5337 668.9481 675.4578 708.5268 732.9821 735.5399 736.4140 758.6256 764.6849 786.5445 786.9064 803.8050 811.7520 824.4041 838.2202 852.6555 855.2197 861.6044 877.7090 877.9004 891.9323 902.2147 924.8641 944.6953 956.1918 960.8231 981.3569 987.3780 994.8549 1000.4194 1005.4406 1014.8955 1015.7924 1038.2531 1047.5526 1055.1290 1067.7838 1103.4337 1108.0430 1116.3860 1122.4874 1138.6928 1144.5744 1150.0049 1155.8594 1162.0266 1175.0584 1211.2920 1226.9493 1245.2264 1257.9771 1263.0581 1264.6929 1272.4186 1281.7924 1294.8053 1298.5858 1307.4167 1312.0121 1322.3013 1329.7917 1331.1011 1337.5934 1339.5102 1346.2594 1350.8206 1359.3232 1368.4151 1372.1996 1383.9408 1390.4898 1395.7801 1427.3259 1445.2066 1446.2895 1450.3171 1459.4415 1463.4332 1466.3461 1466.8177 1476.1534 1483.0960 1508.0168 1540.1449 1554.1933 1583.6067 1593.0799 1608.7765 1621.9753 1645.1807 1661.5356 2826.5169 2835.0095 2881.3099 2968.4133 2986.5969 2987.0520 3027.0169 3029.5378 3034.8862 3037.0028 3042.0330 3047.4768 3056.4596 3104.7965 3113.4603 3137.4522 3140.7444 3151.7854 3154.4453 3156.3880 3167.0077 3174.5450 3175.3002</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="162">5.1859 8.5780 2.8742 6.4501 7.6222 7.5403 4.1341 6.5646 4.3516 6.0983 5.0139 6.0395 7.1418 5.1731 8.1670 4.8959 6.8101 4.3396 4.3961 4.3000 2.5250 3.2611 2.7686 3.9632 7.1141 3.5382 7.0739 3.2908 5.0313 7.7160 2.2227 7.9315 2.8254 3.7502 8.0856 4.4665 3.2779 2.8717 6.0232 3.6097 4.4232 3.7768 6.1321 2.5103 4.5548 6.4712 6.6952 7.6203 6.5847 7.6124 7.1092 3.3767 2.9553 3.9716 4.2213 4.1101 4.9216 1.8908 1.6521 1.4911 4.3624 1.4598 4.5509 1.9406 1.9628 6.7140 2.6152 2.2017 1.5527 2.3827 1.9421 6.1566 1.3070 1.3667 1.3532 2.8406 2.4983 5.2066 1.3321 2.1614 1.1299 4.0053 2.2798 2.7789 2.3604 2.0567 2.7851 2.3811 2.2530 1.4526 1.6377 1.4157 1.4798 2.4199 1.2187 1.7956 2.0287 1.9597 1.2782 1.6259 1.1893 2.4211 1.4279 1.4194 2.8232 1.6177 1.3287 1.3617 2.2027 1.6733 2.8039 1.4313 1.6950 1.7841 2.0621 3.6536 1.4882 5.0083 1.4286 3.5087 2.8905 3.4920 1.1135 1.0916 1.0880 1.0841 2.7972 1.1015 1.0888 1.0951 5.2131 7.7903 7.2012 7.9682 6.8728 9.9781 6.9459 5.9286 11.2998 1.0715 1.0700 1.0700 1.0624 1.0616 1.0611 1.0868 1.0908 1.0661 1.0911 1.0853 1.1033 1.1037 1.1060 1.0909 1.0865 1.0906 1.0899 1.0881 1.0922 1.0960 1.0972 1.1000</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="162">0.0004 0.0006 0.0003 0.0023 0.0039 0.0046 0.0082 0.0154 0.0183 0.0290 0.0330 0.0567 0.0716 0.0537 0.0940 0.0913 0.1293 0.0945 0.1040 0.1148 0.0784 0.1103 0.1111 0.1907 0.3724 0.1937 0.4402 0.2091 0.3659 0.5753 0.1820 0.6923 0.2559 0.3888 0.9055 0.5012 0.3794 0.3391 0.7430 0.5046 0.6770 0.6316 1.0797 0.4575 0.8856 1.3283 1.4745 1.7902 1.5818 2.0070 1.9110 0.9987 0.9355 1.2660 1.3488 1.3937 1.6956 0.6892 0.6028 0.5676 1.6936 0.5846 1.8839 0.8313 0.8458 2.9366 1.1870 0.9998 0.7278 1.1427 0.9788 3.2373 0.7041 0.7434 0.7678 1.6317 1.4569 3.0702 0.7934 1.3117 0.6869 2.5439 1.4740 1.8228 1.5856 1.4754 2.0147 1.7484 1.6726 1.1097 1.2641 1.1031 1.1648 1.9252 0.9915 1.5522 1.7994 1.7903 1.1917 1.5282 1.1208 2.3095 1.3823 1.4020 2.8050 1.6292 1.3476 1.4028 2.2950 1.7468 2.9557 1.5131 1.8100 1.9181 2.2450 4.0310 1.6510 5.6517 1.6274 4.0274 3.4695 4.2972 1.3723 1.3528 1.3654 1.3679 3.5436 1.3964 1.3978 1.4192 6.9848 10.8874 10.2486 11.7735 10.2769 15.2157 10.7663 9.4542 18.3798 5.0439 5.0670 5.2338 5.5155 5.5791 5.5781 5.8674 5.8984 5.7855 5.9294 5.9176 6.0372 6.0751 6.2815 6.2306 6.3013 6.3383 6.3790 6.3790 6.4110 6.4769 6.5148 6.5347</array>
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</module>
