<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278760</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="9.10048"
                        y3="1.22088"
                        z3="-2.7172"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="9.2085"
                        y3="2.4492"
                        z3="2.05857"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-8.62425"
                        y3="3.04094"
                        z3="0.2674"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.33313"
                        y3="-0.11815"
                        z3="-0.96173"/>
                  <atom elementType="N"
                        id="a5"
                        x3="7.12386"
                        y3="0.87972"
                        z3="-0.03747"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.95752"
                        y3="0.01488"
                        z3="-0.18235"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.21592"
                        y3="-1.76973"
                        z3="0.21393"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.99351"
                        y3="-1.14513"
                        z3="0.0409"/>
                  <atom elementType="C"
                        id="a9"
                        x3="7.29417"
                        y3="2.09015"
                        z3="-0.86894"/>
                  <atom elementType="C"
                        id="a10"
                        x3="8.34591"
                        y3="0.32563"
                        z3="0.58283"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.87311"
                        y3="0.2676"
                        z3="0.12344"/>
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                        id="a12"
                        x3="4.71766"
                        y3="0.8107"
                        z3="-0.4952"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.73689"
                        y3="-0.9032"
                        z3="0.91301"/>
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                        id="a14"
                        x3="7.4275"
                        y3="1.75411"
                        z3="-2.35614"/>
                  <atom elementType="C"
                        id="a15"
                        x3="8.51328"
                        y3="0.79748"
                        z3="2.02951"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.34575"
                        y3="-0.96209"
                        z3="0.45542"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.48083"
                        y3="0.20187"
                        z3="-0.3260"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.49092"
                        y3="-1.49997"
                        z3="1.06852"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.86621"
                        y3="-1.36496"
                        z3="-0.09696"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.60018"
                        y3="-2.00865"
                        z3="-0.23325"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.04777"
                        y3="-1.62567"
                        z3="0.64684"/>
                  <atom elementType="C"
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                        x3="-5.19767"
                        y3="0.74352"
                        z3="-0.09954"/>
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                        x3="-5.02394"
                        y3="-2.16363"
                        z3="0.15187"/>
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                        id="a24"
                        x3="-2.55458"
                        y3="-3.41741"
                        z3="-0.24531"/>
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                        id="a25"
                        x3="-1.37023"
                        y3="-1.19854"
                        z3="-0.40148"/>
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                        x3="-6.19731"
                        y3="0.57543"
                        z3="-1.06854"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.36327"
                        y3="1.66718"
                        z3="0.95514"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.92867"
                        y3="-3.5399"
                        z3="0.17298"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.69205"
                        y3="-4.18207"
                        z3="-0.0486"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.37682"
                        y3="1.32098"
                        z3="-0.99297"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.52646"
                        y3="2.41852"
                        z3="1.03573"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.52839"
                        y3="2.23571"
                        z3="0.05631"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-9.71454"
                        y3="2.9646"
                        z3="-0.68282"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.18494"
                        y3="2.66402"
                        z3="-0.51311"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.4214"
                        y3="2.77368"
                        z3="-0.72074"/>
                  <atom elementType="H"
                        id="a36"
                        x3="9.23826"
                        y3="0.60801"
                        z3="-0.02833"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.31141"
                        y3="-0.79149"
                        z3="0.55867"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.78153"
                        y3="1.71065"
                        z3="-1.09992"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.59981"
                        y3="-1.34956"
                        z3="1.39694"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.22143"
                        y3="2.63601"
                        z3="-2.99085"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.74661"
                        y3="0.93459"
                        z3="-2.66215"/>
                  <atom elementType="H"
                        id="a42"
                        x3="9.20385"
                        y3="0.14253"
                        z3="2.59218"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.54615"
                        y3="0.8374"
                        z3="2.56949"/>
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                        id="a44"
                        x3="2.59462"
                        y3="0.63086"
                        z3="-0.80714"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.40846"
                        y3="-2.40069"
                        z3="1.67795"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.06383"
                        y3="-2.50565"
                        z3="1.30657"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.12178"
                        y3="0.56928"
                        z3="-0.43684"/>
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                        id="a48"
                        x3="-5.98179"
                        y3="-1.67732"
                        z3="0.32733"/>
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                        id="a49"
                        x3="-1.60117"
                        y3="-3.91831"
                        z3="-0.42782"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.05457"
                        y3="-0.1359"
                        z3="-1.88392"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.57706"
                        y3="1.78799"
                        z3="1.70204"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.81791"
                        y3="-4.14563"
                        z3="0.35643"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.64219"
                        y3="-5.26636"
                        z3="-0.06438"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.3058"
                        y3="-2.61046"
                        z3="0.79532"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-8.14759"
                        y3="1.18564"
                        z3="-1.74499"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.68533"
                        y3="3.14224"
                        z3="1.8335"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-10.15214"
                        y3="1.96241"
                        z3="-0.68017"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-9.37324"
                        y3="3.26115"
                        z3="-1.67874"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-10.41824"
                        y3="3.70183"
                        z3="-0.2734"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a54" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
               </bondArray>
               <formula concise="C25H26Cl2N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">459.19909999999965</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/C25H26Cl2N4O2/c1-33-22-12-8-20(9-13-22)29-24-5-3-2-4-23(24)25(32)30-28-18-19-6-10-21(11-7-19)31(16-14-26)17-15-27/h2-13,18,29-30H,14-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,29,28,24,23,17,18,26,27,12,13,30,31,14,15,9,10,21,16,22,11,32,20,19,25,1,2,8,6,7,5,4,3/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,32.1/rA:59ClClOO1NNNN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s5;s11;s11;s1s9;s2s10;;s12s16;s13s16;s6;s19;s8s16;s6;s19;s20;s4s7s20;s22;s22;s23;s24s28;s26;s27;s3s30s31;s3;s9;s9;s10;s10;s12;s13;s14;s14;s15;s15;s17;s18;s21;s6;s23;s24;s26;s27;s28;s29;s7;s30;s31;s33;s33;s33;/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-18930.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=000278760.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">000278760</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="61">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 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 22 22 23 23 24 24 26 26 27 27 28 28 29 30 30 31 31 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">14 15 32 33 25 9 10 11 19 22 47 8 25 54 21 14 34 35 15 36 37 12 13 17 38 18 39 40 41 42 43 17 18 21 44 45 20 23 24 25 46 26 27 28 48 29 49 30 50 31 51 29 52 53 32 55 32 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.7926 1.7923 1.3762 1.4483 1.2176 1.4783 1.4782 1.4018 1.3855 1.4407 1.0347 1.3721 1.4274 1.0261 1.3075 1.5305 1.1178 1.1184 1.5309 1.1178 1.1179 1.4187 1.4187 1.3889 1.0861 1.3902 1.0854 1.1059 1.1085 1.1056 1.1084 1.4084 1.4059 1.4703 1.0959 1.0906 1.4268 1.4283 1.4095 1.4824 1.0999 1.4023 1.4117 1.3797 1.0885 1.3846 1.0923 1.3974 1.0914 1.3871 1.0911 1.4109 1.0915 1.0856 1.4002 1.0853 1.413 1.0888 1.0936 1.0938 1.0983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">32 9 9 10 19 19 22 8 8 25 7 5 5 5 14 14 34 5 5 5 15 15 36 5 5 12 11 11 17 11 11 18 1 1 1 9 9 40 2 2 2 10 10 42 17 17 18 12 12 16 13 13 16 6 6 20 19 19 24 8 8 16 6 6 26 19 19 28 20 20 29 4 4 7 22 22 30 22 22 31 23 23 29 24 24 28 26 26 32 27 27 32 3 3 30 3 3 3 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">3 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">33 10 11 11 22 47 47 25 54 54 21 14 34 35 34 35 35 15 36 37 36 37 37 12 13 13 17 38 38 18 39 39 9 40 41 40 41 41 10 42 43 42 43 43 18 21 21 16 44 44 16 45 45 20 23 23 24 25 25 16 46 46 26 27 27 28 48 48 29 49 49 7 20 20 30 50 50 31 51 51 29 52 52 28 53 53 32 55 55 32 56 56 30 31 31 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">117.9043 116.5944 121.6611 121.7211 123.8392 119.7064 116.0026 118.4419 121.4403 120.0874 119.0104 112.134 109.459 109.6316 110.6483 109.3248 105.4218 111.8019 109.6231 109.8759 110.5811 109.3781 105.3821 120.629 120.6586 118.7117 120.2875 120.8025 118.9079 120.1691 120.7432 119.0863 110.0188 107.1878 107.3207 111.491 112.1509 108.4598 109.9853 107.1809 107.2991 111.5078 112.0917 108.5661 118.6856 121.9979 119.3164 121.0146 119.6739 119.3115 121.1312 118.998 119.8708 120.126 120.9438 118.9202 118.7129 120.0349 121.2236 119.053 125.7156 115.2314 120.8809 118.3474 120.7335 120.2957 119.4417 120.2624 121.6102 119.2071 119.1774 121.926 124.2239 113.7892 120.0242 120.0743 119.9014 119.7477 119.9544 120.2978 120.805 119.9933 119.2006 119.4042 120.784 119.8117 118.7125 119.6984 121.588 118.9647 121.667 119.3682 125.6884 112.4961 121.8154 110.3633 110.3778 101.6761 112.0586 110.9687 110.9382</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">33 33 32 32 32 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 22 22 47 47 19 19 47 47 25 54 8 8 54 54 7 7 5 5 5 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 5 5 13 13 5 5 12 12 11 11 38 38 11 11 39 39 18 18 21 21 17 17 21 21 17 17 18 18 6 6 23 23 6 6 20 20 19 19 25 25 19 19 24 24 6 6 27 27 6 6 26 26 19 19 48 48 20 20 49 49 22 22 50 50 22 22 51 51 23 23 52 52 26 26 55 55 27 27 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">32 32 33 33 33 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 19 19 19 19 22 22 22 22 8 8 25 25 25 25 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 29 29 29 29 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">30 31 57 58 59 14 34 35 14 34 35 15 36 37 15 36 37 12 13 12 13 20 23 20 23 26 27 26 27 21 21 4 20 4 20 16 46 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 43 17 38 17 38 18 39 18 39 16 44 16 44 16 45 16 45 12 44 12 44 13 45 13 45 8 46 8 46 24 25 24 25 28 48 28 48 29 49 29 49 4 7 4 7 30 50 30 50 31 51 31 51 29 52 29 52 28 53 28 53 32 55 32 55 32 56 32 56 24 53 24 53 3 31 3 31 3 30 3 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-1.1591 178.976 62.695 -61.7215 -179.4988 95.8731 -27.3196 -142.4998 -82.3932 154.4141 39.2338 96.9369 -26.0588 -141.4212 -84.7979 152.2064 36.844 -1.0863 179.2112 -179.2638 1.0337 177.9346 -3.2256 5.9644 -175.1958 -63.7206 118.5085 108.521 -69.2499 177.0668 -0.9268 -7.0486 175.678 170.9731 -6.3003 179.6227 -0.3142 -79.9596 161.2597 39.4096 42.5609 -76.2198 161.9301 158.2377 39.4571 -82.393 -80.4411 160.7979 38.8402 42.009 -76.7521 161.2902 157.6306 38.8696 -83.0882 -179.7041 -0.2368 0.004 179.4713 179.8342 -0.6173 0.1262 179.6747 -0.1426 179.9012 -179.6199 0.4239 -0.1204 179.8698 -179.6763 0.3139 0.149 -179.8947 -179.8779 0.0784 -0.0166 179.9933 -179.9904 0.0194 2.1243 -177.9323 -177.9027 2.0406 -175.1391 2.941 5.9977 -175.9221 176.9992 -3.16 -4.1473 175.6935 -3.9265 175.2263 178.0171 -2.8301 -31.4227 145.7784 146.6082 -36.1906 -178.0748 1.7863 -0.3572 179.5039 177.7425 -2.2026 -0.0318 -179.977 0.0501 -179.5571 -179.7894 0.6034 -0.1581 179.7627 -179.3111 0.6097 0.4673 -179.9138 -179.394 0.2248 0.2932 -179.7723 -179.7618 0.1727 2.1492 -177.7724 -178.2405 1.8379 179.9422 -0.2048 0.3308 -179.8161 179.693 -0.1778 -0.243 179.8862</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">307</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 33411 NPrTT= 168100 LenC2= 20543 LenP2D= 60886.</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= 398 RedAO= T EigKep= 4.76D-04 NBF= 398</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398</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 15 out of a maximum of 307</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"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="297">3.58094 3.58051 2.65698 2.76530 2.42036 2.77962 2.77840 2.65574 2.62225 2.68847 1.97252 2.61575 2.65084 1.94469 2.49568 2.90156 2.08297 2.09567 2.90207 2.08308 2.09598 2.71407 2.70604 2.64537 2.06663 2.65430 2.06627 2.08102 2.07698 2.08118 2.07721 2.69306 2.68483 2.75972 2.06921 2.07451 2.74618 2.70832 2.69476 2.81658 2.10004 2.68007 2.69189 2.64653 2.06451 2.65191 2.07314 2.67009 2.06755 2.65334 2.07035 2.68345 2.07120 2.06767 2.67616 2.06775 2.67888 2.06760 2.09377 2.09345 2.07862 2.04696 2.05339 2.11639 2.11338 2.25158 1.96530 2.06497 2.10417 2.09627 2.08042 2.03718 1.99874 1.89343 1.92310 1.91300 1.88359 1.84595 1.99759 1.89633 1.92235 1.91215 1.88359 1.84583 2.11860 2.12200 2.04258 2.11924 2.10428 2.05966 2.11227 2.10874 2.06216 1.93171 1.83638 1.83328 1.94612 1.97125 1.93710 1.93176 1.83549 1.83360 1.94745 1.96917 1.93838 2.05113 2.13170 2.10036 2.11715 2.10100 2.06503 2.12394 2.07379 2.08544 2.08563 2.13457 2.06239 2.06645 2.08936 2.12731 2.11746 2.13200 2.03373 2.15825 2.05653 2.06598 2.11719 2.07791 2.08782 2.13607 2.09304 2.05351 2.10282 2.15041 2.02938 2.11114 2.09346 2.07773 2.11196 2.07876 2.09245 2.10765 2.08189 2.09363 2.07172 2.10416 2.10730 2.09256 2.07578 2.11464 2.09581 2.11541 2.07191 2.17918 2.01539 2.08860 1.94433 1.94385 1.83612 1.91076 1.91359 1.91384 -0.00972 3.12617 1.06662 -1.07224 3.13875 1.77846 -0.36441 -2.37762 -1.35653 2.78378 0.77057 1.77211 -0.37106 -2.38537 -1.37606 2.76394 0.74964 -0.03065 3.11056 3.11777 -0.02421 3.06288 -0.11653 -0.02145 3.08232 -0.70036 2.51739 2.38118 -0.68425 3.06588 -0.00188 -0.10935 3.06747 2.95908 -0.14729 3.12893 -0.01146 -1.17972 3.06562 0.87015 0.95254 -1.08531 3.00241 2.95494 0.91709 -1.27838 -1.19963 3.04595 0.84934 0.93496 -1.10265 2.98393 2.93678 0.89917 -1.29744 3.13951 -0.00600 -0.00171 3.13596 -3.13119 0.00496 0.01003 -3.13700 -0.00679 3.13844 3.13863 0.00067 -0.01014 3.13563 3.13675 -0.00066 0.00688 -3.13827 -3.13461 0.00342 0.00152 3.13890 -3.14017 -0.00279 -0.00920 3.13125 3.13250 -0.01023 -3.07235 0.08132 0.10550 -3.02401 3.10770 -0.05873 -0.07123 3.04553 -0.06392 3.04057 3.06531 -0.11338 -0.18782 2.91749 2.96629 -0.21159 -3.08964 0.00684 -0.02460 3.07189 3.07998 -0.06725 0.01043 -3.13681 -0.00923 3.13913 -3.12585 0.02251 -0.01622 3.12940 -3.12150 0.02411 0.01714 3.13739 -3.07975 0.04051 0.01117 -3.14139 -3.12474 0.00589 0.05388 -3.09174 -3.09452 0.04304 3.14056 0.00488 0.02079 -3.11488 3.12808 -0.01889 -0.00282 3.13339</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">0.000033 0.000007 0.006454 0.001832</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">-5.541916e-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="61">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 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 22 22 23 23 24 24 26 26 27 27 28 28 29 30 30 31 31 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">14 15 32 33 25 9 10 11 19 22 47 8 25 54 21 14 34 35 15 36 37 12 13 17 38 18 39 40 41 42 43 17 18 21 44 45 20 23 24 25 46 26 27 28 48 29 49 30 50 31 51 29 52 53 32 55 32 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.8949 1.8947 1.406 1.4633 1.2808 1.4709 1.4703 1.4054 1.3876 1.4227 1.0438 1.3842 1.4027 1.0291 1.3207 1.5355 1.1023 1.109 1.5357 1.1023 1.1091 1.4362 1.432 1.3999 1.0936 1.4046 1.0934 1.1012 1.0991 1.1013 1.0992 1.4251 1.4208 1.4604 1.095 1.0978 1.4532 1.4332 1.426 1.4905 1.1113 1.4182 1.4245 1.4005 1.0925 1.4033 1.0971 1.413 1.0941 1.4041 1.0956 1.42 1.096 1.0942 1.4162 1.0942 1.4176 1.0941 1.108 1.1078 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">32 9 9 10 19 19 22 8 8 25 7 5 5 5 14 14 34 5 5 5 15 15 36 5 5 12 11 11 17 11 11 18 1 1 1 9 9 40 2 2 2 10 10 42 17 17 18 12 12 16 13 13 16 6 6 20 19 19 24 8 8 16 6 6 26 19 19 28 20 20 29 4 4 7 22 22 30 22 22 31 23 23 29 24 24 28 26 26 32 27 27 32 3 3 30 3 3 3 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">3 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">33 10 11 11 22 47 47 25 54 54 21 14 34 35 34 35 35 15 36 37 36 37 37 12 13 13 17 38 38 18 39 39 9 40 41 40 41 41 10 42 43 42 43 43 18 21 21 16 44 44 16 45 45 20 23 23 24 25 25 16 46 46 26 27 27 28 48 48 29 49 49 7 20 20 30 50 50 31 51 51 29 52 52 28 53 53 32 55 55 32 56 56 30 31 31 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">117.2805 117.6497 121.2655 121.0837 129.0034 112.6019 118.318 120.5574 120.1053 119.205 116.7218 114.5171 108.485 110.1875 109.6052 107.9248 105.7645 114.4515 108.6516 110.1408 109.5585 107.9239 105.7602 121.3932 121.5767 117.0301 121.4239 120.568 118.0077 121.0245 120.8212 118.1535 110.6775 105.2176 105.0438 111.5044 112.9421 110.9866 110.6822 105.1668 105.0607 111.5805 112.8223 111.0602 117.52 122.1364 120.3435 121.3044 120.3782 118.3171 121.6935 118.8194 119.4867 119.498 122.2992 118.1686 118.3961 119.7099 121.8903 121.3181 122.1563 116.5255 123.6574 117.8321 118.3715 121.3063 119.0557 119.6228 122.3899 119.9285 117.6493 120.4792 123.2058 116.2822 120.9598 119.946 119.0448 121.0064 119.1041 119.8887 120.7585 119.2834 119.957 118.7008 120.5581 120.7406 119.8943 118.9342 121.16 120.0803 121.2037 118.7131 124.8568 115.4733 119.6692 111.4012 111.374 105.2012 109.4794 109.6413 109.6552</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="134">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">33 33 32 32 32 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 22 22 47 47 19 19 47 47 25 54 8 8 54 54 7 7 5 5 5 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 5 5 13 13 5 5 12 12 11 11 38 38 11 11 39 39 18 18 21 21 17 17 21 21 17 17 18 18 6 6 23 23 6 6 20 20 19 19 25 25 19 19 24 24 6 6 27 27 6 6 26 26 19 19 48 48 20 20 49 49 22 22 50 50 22 22 51 51 23 23 52 52 26 26 55 55 27 27 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">32 32 33 33 33 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 19 19 19 19 22 22 22 22 8 8 25 25 25 25 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 29 29 29 29 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">30 31 57 58 59 14 34 35 14 34 35 15 36 37 15 36 37 12 13 12 13 20 23 20 23 26 27 26 27 21 21 4 20 4 20 16 46 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 43 17 38 17 38 18 39 18 39 16 44 16 44 16 45 16 45 12 44 12 44 13 45 13 45 8 46 8 46 24 25 24 25 28 48 28 48 29 49 29 49 4 7 4 7 30 50 30 50 31 51 31 51 29 52 29 52 28 53 28 53 32 55 32 55 32 56 32 56 24 53 24 53 3 31 3 31 3 30 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">-0.5449 179.1268 61.1044 -61.4434 179.8293 101.9179 -20.8557 -136.2047 -77.7095 159.5168 44.1678 101.519 -21.2748 -136.6874 -78.8528 158.3534 42.9408 -1.7472 178.2161 178.6381 -1.3986 175.4792 -6.6876 -1.237 176.5962 -40.1308 144.2326 136.4254 -39.2112 175.6846 -0.1018 -6.2395 175.7779 169.5845 -8.3982 179.2741 -0.6462 -67.5919 175.6482 49.8606 54.5741 -62.1858 172.0266 169.3034 52.5435 -73.2442 -68.744 174.509 48.6559 53.5577 -63.1894 170.9575 168.2572 51.5101 -74.343 179.8746 -0.3477 -0.0903 179.6874 -179.3992 0.2865 0.5656 -179.7487 -0.3902 179.8188 179.8266 0.0356 -0.5771 179.6599 179.729 -0.0339 0.39 -179.8147 -179.6007 0.1946 0.0899 179.8513 -179.9192 -0.1578 -0.5172 179.4074 179.4924 -0.5831 -176.0479 4.6438 6.0296 -173.2786 178.0673 -3.3563 -4.072 174.5045 -3.6521 174.2308 175.6403 -6.4769 -10.7077 167.2144 170.009 -12.0688 -177.0223 0.3953 -1.4078 176.0098 176.4687 -3.8558 0.5961 -179.7284 -0.5267 179.858 -179.0953 1.2894 -0.928 179.3074 -178.8566 1.3787 0.9812 179.7581 -176.4592 2.3177 0.6401 -179.989 -179.0328 0.3381 3.0797 -177.1561 -177.3076 2.4566 179.9383 0.2794 1.1892 -178.4697 179.2283 -1.0817 -0.1582</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="9.100478"
                                 y3="1.220877"
                                 z3="-2.7172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="9.208496"
                                 y3="2.449199"
                                 z3="2.058571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.62425"
                                 y3="3.040941"
                                 z3="0.267396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.333126"
                                 y3="-0.118148"
                                 z3="-0.961725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="7.12386"
                                 y3="0.879715"
                                 z3="-0.037474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.957521"
                                 y3="0.014875"
                                 z3="-0.182353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.215924"
                                 y3="-1.769727"
                                 z3="0.213931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.993507"
                                 y3="-1.145128"
                                 z3="0.040902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="7.29417"
                                 y3="2.090153"
                                 z3="-0.868936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="8.345912"
                                 y3="0.325627"
                                 z3="0.582827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.873108"
                                 y3="0.267601"
                                 z3="0.123437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.717664"
                                 y3="0.810695"
                                 z3="-0.4952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.736892"
                                 y3="-0.903199"
                                 z3="0.913006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.427504"
                                 y3="1.754108"
                                 z3="-2.356136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="8.513285"
                                 y3="0.797475"
                                 z3="2.02951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.345751"
                                 y3="-0.962089"
                                 z3="0.455419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.480826"
                                 y3="0.201869"
                                 z3="-0.325998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.490924"
                                 y3="-1.49997"
                                 z3="1.068519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.866205"
                                 y3="-1.364957"
                                 z3="-0.096962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.600183"
                                 y3="-2.00865"
                                 z3="-0.233253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.047774"
                                 y3="-1.625665"
                                 z3="0.646843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.197672"
                                 y3="0.743515"
                                 z3="-0.099535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.023941"
                                 y3="-2.163633"
                                 z3="0.151866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.554579"
                                 y3="-3.41741"
                                 z3="-0.245313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.370225"
                                 y3="-1.198541"
                                 z3="-0.401483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.197306"
                                 y3="0.575431"
                                 z3="-1.068542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.363273"
                                 y3="1.667184"
                                 z3="0.95514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.928673"
                                 y3="-3.539895"
                                 z3="0.172979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.692051"
                                 y3="-4.182066"
                                 z3="-0.048598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.376817"
                                 y3="1.32098"
                                 z3="-0.99297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.526462"
                                 y3="2.418519"
                                 z3="1.035729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.528385"
                                 y3="2.235707"
                                 z3="0.056305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-9.714542"
                                 y3="2.964596"
                                 z3="-0.68282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.184937"
                                 y3="2.664023"
                                 z3="-0.513107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.421402"
                                 y3="2.77368"
                                 z3="-0.720738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="9.23826"
                                 y3="0.608005"
                                 z3="-0.02833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.311413"
                                 y3="-0.791493"
                                 z3="0.558669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.781534"
                                 y3="1.710646"
                                 z3="-1.099919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.59981"
                                 y3="-1.34956"
                                 z3="1.39694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.221428"
                                 y3="2.636013"
                                 z3="-2.990848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.74661"
                                 y3="0.93459"
                                 z3="-2.66215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="9.203847"
                                 y3="0.142528"
                                 z3="2.592176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.546148"
                                 y3="0.837401"
                                 z3="2.56949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.594621"
                                 y3="0.630855"
                                 z3="-0.807143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.408459"
                                 y3="-2.400689"
                                 z3="1.677953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.063833"
                                 y3="-2.505652"
                                 z3="1.306571">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-3.12178"
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                                 z3="-0.436844">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-1.601171"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.054565"
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                                 z3="-1.883915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.577058"
                                 y3="1.787993"
                                 z3="1.702041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.817911"
                                 y3="-4.145632"
                                 z3="0.356429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.642193"
                                 y3="-5.266358"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.305803"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-8.147594"
                                 y3="1.185644"
                                 z3="-1.744986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.685333"
                                 y3="3.142236"
                                 z3="1.833495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-10.152143"
                                 y3="1.962412"
                                 z3="-0.68017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-9.373236"
                                 y3="3.261148"
                                 z3="-1.678744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-10.418241"
                                 y3="3.701829"
                                 z3="-0.273402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a54" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a33 a59" order="S"/>
                           <bond atomRefs2="a33 a58" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                        </bondArray>
                        <formula concise="C25H26Cl2N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">459.19909999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H26Cl2N4O2/c1-33-22-12-8-20(9-13-22)29-24-5-3-2-4-23(24)25(32)30-28-18-19-6-10-21(11-7-19)31(16-14-26)17-15-27/h2-13,18,29-30H,14-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,29,28,24,23,17,18,26,27,12,13,30,31,14,15,9,10,21,16,22,11,32,20,19,25,1,2,8,6,7,5,4,3/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,32.1/rA:59ClClOO1NNNN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s5;s11;s11;s1s9;s2s10;;s12s16;s13s16;s6;s19;s8s16;s6;s19;s20;s4s7s20;s22;s22;s23;s24s28;s26;s27;s3s30s31;s3;s9;s9;s10;s10;s12;s13;s14;s14;s15;s15;s17;s18;s21;s6;s23;s24;s26;s27;s28;s29;s7;s30;s31;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2089056 0.0259777 0.0246851</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5330 -2.0287 1.1075</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7735</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-170.2621 -194.4021 -209.2215</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.8856 18.6109 -13.5122</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.0331 -3.1068 -17.9263 -13.8856 18.6109 -13.5122</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1043.8848 -131.2621 39.7155 -165.8535 -69.6750 -43.2552 -178.0393 -22.2657 0.8887 -40.3804</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-45114.5814 -4574.2379 -1964.4987 -3182.7682 1912.7046 -850.2178 -7.6338 -39.2100 70.0271 -8646.1190 -8577.6296 -1136.0701 -701.5778 -121.0555 -492.4390</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="8.759927"
                                 y3="1.497451"
                                 z3="-2.939462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="9.13927"
                                 y3="1.942999"
                                 z3="2.490163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.64359"
                                 y3="3.338952"
                                 z3="-0.27857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.513885"
                                 y3="0.129302"
                                 z3="-0.231064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="7.238957"
                                 y3="0.898885"
                                 z3="-0.045077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.11102"
                                 y3="-0.055301"
                                 z3="-0.002974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.198591"
                                 y3="-1.735796"
                                 z3="0.240292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.975534"
                                 y3="-1.015903"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a9"
                                 x3="7.375476"
                                 y3="2.257367"
                                 z3="-0.592347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="8.46693"
                                 y3="0.201635"
                                 z3="0.364317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="5.980938"
                                 y3="0.284183"
                                 z3="0.075647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.774595"
                                 y3="0.969743"
                                 z3="-0.295181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.843777"
                                 y3="-1.051883"
                                 z3="0.572287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.273127"
                                 y3="2.341287"
                                 z3="-2.122082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="8.721613"
                                 y3="0.19898"
                                 z3="1.878772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
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                                 y3="-0.976484"
                                 z3="0.307708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.521393"
                                 y3="0.357138"
                                 z3="-0.17763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.581703"
                                 y3="-1.659518"
                                 z3="0.676399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.964757"
                                 y3="-1.428942"
                                 z3="0.128314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.635506"
                                 y3="-2.014541"
                                 z3="0.083411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.094503"
                                 y3="-1.63609"
                                 z3="0.429653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.304815"
                                 y3="0.715115"
                                 z3="-0.075974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.080432"
                                 y3="-2.299774"
                                 z3="0.353955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.518053"
                                 y3="-3.434771"
                                 z3="0.134646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.440111"
                                 y3="-1.128011"
                                 z3="0.001689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.455762"
                                 y3="0.31443"
                                 z3="-0.801333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.306485"
                                 y3="1.999114"
                                 z3="0.540877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.913986"
                                 y3="-3.687437"
                                 z3="0.443513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.629258"
                                 y3="-4.275433"
                                 z3="0.301484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.589594"
                                 y3="1.153212"
                                 z3="-0.886779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.422831"
                                 y3="2.845468"
                                 z3="0.44643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.57734"
                                 y3="2.422663"
                                 z3="-0.259222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-9.848313"
                                 y3="2.950734"
                                 z3="-1.012914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.342593"
                                 y3="2.671213"
                                 z3="-0.263119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.600431"
                                 y3="2.923247"
                                 z3="-0.161378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="9.32373"
                                 y3="0.663382"
                                 z3="-0.153163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.440076"
                                 y3="-0.852648"
                                 z3="0.020847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.811772"
                                 y3="1.994005"
                                 z3="-0.676575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.721062"
                                 y3="-1.629328"
                                 z3="0.876446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.304606"
                                 y3="3.384931"
                                 z3="-2.472123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.392953"
                                 y3="1.818373"
                                 z3="-2.521907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="9.59693"
                                 y3="-0.415686"
                                 z3="2.141255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.838372"
                                 y3="-0.103246"
                                 z3="2.459117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.612294"
                                 y3="0.896846"
                                 z3="-0.462634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.519017"
                                 y3="-2.687415"
                                 z3="1.056696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.102529"
                                 y3="-2.680515"
                                 z3="0.809219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.196615"
                                 y3="0.437466"
                                 z3="-0.106074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.075004"
                                 y3="-1.865886"
                                 z3="0.480871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.536411"
                                 y3="-3.907748"
                                 z3="0.007343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.457842"
                                 y3="-0.63802"
                                 z3="-1.339757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.421872"
                                 y3="2.322647"
                                 z3="1.100419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.790044"
                                 y3="-4.322236"
                                 z3="0.619114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.505907"
                                 y3="-5.362358"
                                 z3="0.325348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.171962"
                                 y3="-2.705922"
                                 z3="0.582558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-8.458151"
                                 y3="0.812645"
                                 z3="-1.458542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.427538"
                                 y3="3.83236"
                                 z3="0.918793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-10.303508"
                                 y3="2.034562"
                                 z3="-0.587442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-9.632159"
                                 y3="2.790999"
                                 z3="-2.087613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-10.54198"
                                 y3="3.796456"
                                 z3="-0.896756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a54" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a33 a58" order="S"/>
                           <bond atomRefs2="a33 a59" order="S"/>
                        </bondArray>
                        <formula concise="C25H26Cl2N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">459.19909999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H26Cl2N4O2/c1-33-22-12-8-20(9-13-22)29-24-5-3-2-4-23(24)25(32)30-28-18-19-6-10-21(11-7-19)31(16-14-26)17-15-27/h2-13,18,29-30H,14-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,29,28,24,23,17,18,26,27,12,13,30,31,14,15,9,10,21,16,22,11,32,20,19,25,1,2,8,6,7,5,4,3/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,32.1/rA:59ClClOO1NNNN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s5;s11;s11;s1s9;s2s10;;s12s16;s13s16;s6;s19;s8s16;s6;s19;s20;s4s7s20;s22;s22;s23;s24s28;s26;s27;s3s30s31;s3;s9;s9;s10;s10;s12;s13;s14;s14;s15;s15;s17;s18;s21;s6;s23;s24;s26;s27;s28;s29;s7;s30;s31;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1974752 0.0259143 0.0243828</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= 341 341 341 341 341 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 33411 NPrTT= 168100 LenC2= 20365 LenP2D= 60247.</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= 398 RedAO= T EigKep= 5.12D-04 NBF= 398</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398</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= 342 342 342 342 342 MxSgAt= 59 MxSgA2= 59.</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">-2255.38029143253</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.37212443530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008166997231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67395169430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.301827258994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.73030118091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056349486611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.85475024992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124449069015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.86057983206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005829582136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.86285619545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002276363392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.86320404058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000347845128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.86325196399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047923408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.86327390488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021940893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.86328254238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008637504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.86327372033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008822059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.86328849785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014777524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.86328885702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000359168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.86328886948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.86328887029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.86328887025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.86328887031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</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">-2255.86328887</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">2.247941557781e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.168239083069e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.986319466876e+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=      498656 IEndB=      498656 NGot=   939524096 MDV=   939200883</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939200883 LenY=   939042038</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">-6.03111940e-01 -7.98150292e-01 4.35714962e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033875592 -0.012427635 -0.011022195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013729603 0.034964685 0.004347613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007403127 0.008145862 0.004746407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003198814 0.065998391 -0.030964731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013507358 0.005890485 -0.002889407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003919919 0.012121197 -0.000689601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007205831 0.002830421 -0.006652755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004927155 0.001875545 -0.002678570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007322546 0.004745098 0.008208787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002748605 -0.008277966 -0.006158366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015707138 0.005526244 -0.000191428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001896770 0.001793906 -0.001462164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003860662 -0.000341790 0.000948027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031618050 0.011408841 -0.002496721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009859857 -0.031255408 0.008169312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015993872 -0.010439821 0.004380860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007935216 0.007785642 -0.006991725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000582548 -0.004916503 0.003313242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002307616 0.008932926 -0.002673045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002266635 -0.002380168 -0.000759872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015492456 0.007865791 -0.002299487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015840436 -0.007582295 0.001659805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000740056 0.014764549 0.000123926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013385750 0.000328821 0.002022665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005194634 -0.060916935 0.034272938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002942799 -0.004725242 -0.002746477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006540751 -0.001822080 0.001514936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002489409 -0.015337682 0.001663807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008564111 -0.012257846 0.000828915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005438992 -0.000522001 -0.003920266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001750401 0.001793354 -0.000736522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004389704 0.006233611 0.011750823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002531359 0.009448541 0.010214274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006822672 -0.005950905 -0.003427007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005544553 -0.004309451 -0.000952653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007938445 -0.001011781 0.005600557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000060398 0.006721498 -0.000001496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000232650 0.003026380 -0.003110611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003215837 -0.001881456 0.003057391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001068374 -0.000669045 0.001746715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001861249 0.004172676 0.003419765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000098170 0.000945548 -0.001618607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003442126 -0.001730726 -0.004262026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000604858 -0.002006368 0.001201220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000976795 -0.003872096 0.002553934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004735697 -0.005665101 0.002694892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001188843 -0.010647459 0.000414791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002298449 0.001860863 -0.000012554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002855614 -0.001315312 -0.001084190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001780153 -0.001261681 -0.001423189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002456589 -0.001323850 0.000963801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003042334 -0.001008057 0.000626553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000854428 -0.006184612 -0.000468992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002052082 -0.002387499 0.001817528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004374018 -0.000263864 -0.003895983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002036015 0.002358849 0.001566505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005488353 -0.006823845 -0.003479415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000877880 0.000739407 -0.009114794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006113250 -0.000762649 -0.005645140</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065998391</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010712320</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">-2255.88974140138</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88976173301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020331626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88976108368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000649331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88976188935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000805677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88976192965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88976193873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88976193958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88976193971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88976193965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000063</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">-2255.88976194</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">2.246689131294e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.162134652613e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.956379734330e+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=      498656 IEndB=      498656 NGot=   939524096 MDV=   939200883</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939200883 LenY=   939042038</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="398">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398</array>
                     <array dataType="xsd:string" dictRef="x:label" size="398">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="398">-100.695313 -100.694369 -18.788691 -18.738513 -14.061931 -14.039810 -14.036160 -14.010072 -10.007105 -9.968116 -9.966746 -9.961536 -9.959238 -9.958785 -9.958486 -9.958038 -9.948859 -9.941575 -9.940855 -9.921315 -9.917281 -9.915206 -9.914395 -9.911631 -9.910807 -9.909746 -9.907346 -9.906496 -9.905567 -9.903369 -9.902403 -9.902136 -9.901375 -9.173993 -9.173047 -6.999634 -6.998676 -6.986316 -6.985905 -6.985377 -6.984967 -0.963828 -0.963309 -0.916129 -0.889108 -0.861605 -0.794461 -0.782440 -0.781985 -0.775071 -0.765225 -0.757474 -0.706576 -0.704234 -0.693196 -0.684924 -0.680484 -0.679819 -0.659009 -0.653876 -0.626890 -0.610013 -0.587898 -0.582520 -0.564918 -0.560822 -0.558558 -0.550653 -0.541828 -0.524967 -0.520834 -0.495806 -0.485430 -0.481629 -0.476240 -0.464816 -0.461810 -0.454359 -0.437608 -0.433356 -0.427780 -0.425106 -0.410015 -0.407846 -0.407196 -0.405938 -0.404270 -0.397018 -0.394720 -0.390928 -0.389016 -0.383500 -0.378144 -0.375998 -0.371390 -0.369962 -0.368034 -0.358426 -0.351906 -0.349942 -0.345880 -0.343488 -0.335425 -0.333505 -0.330564 -0.328635 -0.316354 -0.311276 -0.309320 -0.303623 -0.292745 -0.278015 -0.277332 -0.264883 -0.262256 -0.260595 -0.259774 -0.258901 -0.234966 -0.233403 -0.229198 -0.226021 -0.217873 -0.210878 -0.201359 -0.172926 -0.160373 -0.084982 -0.058849 -0.047943 -0.039857 -0.036895 -0.035464 -0.033531 -0.005219 0.004918 0.018365 0.043253 0.046449 0.064910 0.079835 0.082028 0.082209 0.088853 0.091660 0.093337 0.097650 0.099526 0.104753 0.107071 0.109428 0.114085 0.116293 0.120035 0.123361 0.129631 0.134655 0.141799 0.142770 0.144241 0.148502 0.155059 0.161653 0.164248 0.166624 0.169210 0.169835 0.172222 0.173937 0.180449 0.184118 0.190844 0.195105 0.199275 0.200441 0.205713 0.212123 0.214290 0.220066 0.225754 0.232991 0.233409 0.238354 0.240086 0.242540 0.250789 0.256572 0.260663 0.265436 0.270368 0.274524 0.276073 0.277933 0.280078 0.285055 0.291930 0.296362 0.296941 0.298657 0.299808 0.303681 0.306072 0.310545 0.314800 0.316749 0.322853 0.330491 0.330641 0.338172 0.343246 0.348304 0.352838 0.355618 0.359759 0.364853 0.365661 0.368870 0.372061 0.373431 0.375912 0.381304 0.387133 0.391037 0.394697 0.395669 0.398199 0.400781 0.406244 0.407318 0.408746 0.413113 0.419068 0.422203 0.423359 0.425441 0.429377 0.430192 0.436697 0.438165 0.439164 0.446803 0.449982 0.452561 0.460806 0.463235 0.473063 0.474913 0.480649 0.489639 0.491970 0.506455 0.514330 0.517814 0.519000 0.528981 0.542745 0.552438 0.558728 0.579192 0.581158 0.584962 0.587786 0.604226 0.610429 0.613996 0.614891 0.618815 0.624801 0.630701 0.632429 0.637309 0.650854 0.659544 0.661654 0.665569 0.667817 0.682125 0.692040 0.695502 0.702439 0.708210 0.732225 0.734277 0.743370 0.754543 0.761637 0.770611 0.779602 0.788706 0.789457 0.796214 0.802040 0.826788 0.853838 0.861886 0.863827 0.872052 0.884931 0.887583 0.899546 0.910221 0.916742 0.923420 0.936559 0.945045 0.947159 0.947719 0.954787 0.966036 0.972432 0.979805 0.983228 0.993725 1.008407 1.022356 1.025042 1.043867 1.045788 1.049245 1.053954 1.063853 1.074601 1.087839 1.099735 1.101049 1.103450 1.109740 1.116901 1.121891 1.130587 1.145757 1.150603 1.154456 1.158447 1.168303 1.182889 1.189961 1.216023 1.218236 1.225888 1.243475 1.274812 1.285560 1.309603 1.319904 1.348301 1.368120 1.408775 1.440471 1.471886 1.478006 1.484081 1.532452 1.547105 1.568963 1.712804 1.796205 5.898458 5.899219 5.905878 5.914659 5.932850 5.934013 8.627515 8.683100 22.271288 22.291601 22.324515 22.466539 22.476564 22.511931 22.514420 22.534961 22.537157 22.570015 22.573166 22.576249 22.576860 22.599610 22.609730 22.612706 22.627985 22.666234 22.673242 22.696758 22.712656 22.746327 22.778552 22.782212 22.786461 31.440506 31.543054 31.550128 31.567685 41.560647 41.566007 217.497681 217.559346</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
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               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                            dictRef="x:d"
                            size="3">1.28012683e-01 -1.43447715e+00 9.45853819e-02</array>
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                        id="a24"
                        x3="-2.51805349"
                        y3="-3.43477078"
                        z3="0.13464573"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.44011056"
                        y3="-1.12801093"
                        z3="0.00168892"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.4557617"
                        y3="0.31443007"
                        z3="-0.80133342"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.30648488"
                        y3="1.99911402"
                        z3="0.54087705"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.91398647"
                        y3="-3.68743749"
                        z3="0.44351315"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.62925832"
                        y3="-4.27543335"
                        z3="0.30148404"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.58959413"
                        y3="1.15321206"
                        z3="-0.88677931"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.42283097"
                        y3="2.84546842"
                        z3="0.44642958"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.57734031"
                        y3="2.42266272"
                        z3="-0.25922186"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-9.84831274"
                        y3="2.9507343"
                        z3="-1.0129141"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.34259302"
                        y3="2.67121346"
                        z3="-0.26311876"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.60043076"
                        y3="2.92324689"
                        z3="-0.16137768"/>
                  <atom elementType="H"
                        id="a36"
                        x3="9.32372999"
                        y3="0.66338168"
                        z3="-0.15316343"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.44007642"
                        y3="-0.85264848"
                        z3="0.02084739"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.81177158"
                        y3="1.99400513"
                        z3="-0.67657495"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.721062"
                        y3="-1.6293278"
                        z3="0.87644581"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.30460643"
                        y3="3.38493097"
                        z3="-2.47212344"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.39295251"
                        y3="1.81837284"
                        z3="-2.52190714"/>
                  <atom elementType="H"
                        id="a42"
                        x3="9.59692952"
                        y3="-0.41568576"
                        z3="2.14125542"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.83837178"
                        y3="-0.10324602"
                        z3="2.45911748"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.61229365"
                        y3="0.89684612"
                        z3="-0.4626342"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.51901738"
                        y3="-2.68741543"
                        z3="1.0566956"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.10252859"
                        y3="-2.6805147"
                        z3="0.80921912"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.19661514"
                        y3="0.43746619"
                        z3="-0.10607442"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.07500419"
                        y3="-1.86588581"
                        z3="0.48087077"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.53641093"
                        y3="-3.90774772"
                        z3="0.00734266"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.45784247"
                        y3="-0.63801954"
                        z3="-1.33975672"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.42187229"
                        y3="2.3226473"
                        z3="1.10041873"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.7900435"
                        y3="-4.32223642"
                        z3="0.61911392"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.50590709"
                        y3="-5.36235756"
                        z3="0.32534833"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.17196203"
                        y3="-2.70592235"
                        z3="0.58255766"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-8.45815125"
                        y3="0.81264504"
                        z3="-1.45854162"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.42753752"
                        y3="3.83236049"
                        z3="0.9187933"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-10.30350791"
                        y3="2.03456172"
                        z3="-0.58744207"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-9.63215894"
                        y3="2.79099872"
                        z3="-2.08761299"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-10.54198"
                        y3="3.79645626"
                        z3="-0.89675628"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a54" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">459.19909999999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H26Cl2N4O2/c1-33-22-12-8-20(9-13-22)29-24-5-3-2-4-23(24)25(32)30-28-18-19-6-10-21(11-7-19)31(16-14-26)17-15-27/h2-13,18,29-30H,14-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,29,28,24,23,17,18,26,27,12,13,30,31,14,15,9,10,21,16,22,11,32,20,19,25,1,2,8,6,7,5,4,3/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,32.1/rA:59ClClOO1NNNN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s5;s11;s11;s1s9;s2s10;;s12s16;s13s16;s6;s19;s8s16;s6;s19;s20;s4s7s20;s22;s22;s23;s24s28;s26;s27;s3s30s31;s3;s9;s9;s10;s10;s12;s13;s14;s14;s15;s15;s17;s18;s21;s6;s23;s24;s26;s27;s28;s29;s7;s30;s31;s33;s33;s33;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278760</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-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">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H26Cl2N4O2)]</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="8.75993"
                        y3="1.49745"
                        z3="-2.93946"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="9.13927"
                        y3="1.9430"
                        z3="2.49016"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-8.64359"
                        y3="3.33895"
                        z3="-0.27857"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.51389"
                        y3="0.1293"
                        z3="-0.23106"/>
                  <atom elementType="N"
                        id="a5"
                        x3="7.23896"
                        y3="0.89889"
                        z3="-0.04508"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.11102"
                        y3="-0.0553"
                        z3="-0.00297"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.19859"
                        y3="-1.7358"
                        z3="0.24029"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.97553"
                        y3="-1.0159"
                        z3="0.10192"/>
                  <atom elementType="C"
                        id="a9"
                        x3="7.37548"
                        y3="2.25737"
                        z3="-0.59235"/>
                  <atom elementType="C"
                        id="a10"
                        x3="8.46693"
                        y3="0.20164"
                        z3="0.36432"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.98094"
                        y3="0.28418"
                        z3="0.07565"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.7746"
                        y3="0.96974"
                        z3="-0.29518"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.84378"
                        y3="-1.05188"
                        z3="0.57229"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.27313"
                        y3="2.34129"
                        z3="-2.12208"/>
                  <atom elementType="C"
                        id="a15"
                        x3="8.72161"
                        y3="0.19898"
                        z3="1.87877"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.39172"
                        y3="-0.97648"
                        z3="0.30771"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.52139"
                        y3="0.35714"
                        z3="-0.17763"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.5817"
                        y3="-1.65952"
                        z3="0.6764"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.96476"
                        y3="-1.42894"
                        z3="0.12831"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.63551"
                        y3="-2.01454"
                        z3="0.08341"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.0945"
                        y3="-1.63609"
                        z3="0.42965"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.30482"
                        y3="0.71512"
                        z3="-0.07597"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.08043"
                        y3="-2.29977"
                        z3="0.35396"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.51805"
                        y3="-3.43477"
                        z3="0.13465"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.44011"
                        y3="-1.12801"
                        z3="0.00169"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.45576"
                        y3="0.31443"
                        z3="-0.80133"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.30649"
                        y3="1.99911"
                        z3="0.54088"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.91399"
                        y3="-3.68744"
                        z3="0.44351"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.62926"
                        y3="-4.27543"
                        z3="0.30148"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.58959"
                        y3="1.15321"
                        z3="-0.88678"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.42283"
                        y3="2.84547"
                        z3="0.44643"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.57734"
                        y3="2.42266"
                        z3="-0.25922"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-9.84831"
                        y3="2.95073"
                        z3="-1.01291"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.34259"
                        y3="2.67121"
                        z3="-0.26312"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.60043"
                        y3="2.92325"
                        z3="-0.16138"/>
                  <atom elementType="H"
                        id="a36"
                        x3="9.32373"
                        y3="0.66338"
                        z3="-0.15316"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.44008"
                        y3="-0.85265"
                        z3="0.02085"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.81177"
                        y3="1.99401"
                        z3="-0.67658"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.72106"
                        y3="-1.62933"
                        z3="0.87645"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.30461"
                        y3="3.38493"
                        z3="-2.47212"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.39295"
                        y3="1.81837"
                        z3="-2.52191"/>
                  <atom elementType="H"
                        id="a42"
                        x3="9.59693"
                        y3="-0.41569"
                        z3="2.14126"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.83837"
                        y3="-0.10325"
                        z3="2.45912"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.61229"
                        y3="0.89685"
                        z3="-0.46263"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.51902"
                        y3="-2.68742"
                        z3="1.0567"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.10253"
                        y3="-2.68052"
                        z3="0.80922"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.19661"
                        y3="0.43747"
                        z3="-0.10607"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.0750"
                        y3="-1.86589"
                        z3="0.48087"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.53641"
                        y3="-3.90775"
                        z3="0.00734"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.45784"
                        y3="-0.63802"
                        z3="-1.33976"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.42187"
                        y3="2.32265"
                        z3="1.10042"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.79004"
                        y3="-4.32224"
                        z3="0.61911"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.50591"
                        y3="-5.36236"
                        z3="0.32535"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.17196"
                        y3="-2.70592"
                        z3="0.58256"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-8.45815"
                        y3="0.81265"
                        z3="-1.45854"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.42754"
                        y3="3.83236"
                        z3="0.91879"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-10.30351"
                        y3="2.03456"
                        z3="-0.58744"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-9.63216"
                        y3="2.7910"
                        z3="-2.08761"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-10.54198"
                        y3="3.79646"
                        z3="-0.89676"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a54" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
               </bondArray>
               <formula concise="C25H26Cl2N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">459.19909999999965</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/C25H26Cl2N4O2/c1-33-22-12-8-20(9-13-22)29-24-5-3-2-4-23(24)25(32)30-28-18-19-6-10-21(11-7-19)31(16-14-26)17-15-27/h2-13,18,29-30H,14-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,29,28,24,23,17,18,26,27,12,13,30,31,14,15,9,10,21,16,22,11,32,20,19,25,1,2,8,6,7,5,4,3/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,32.1/rA:59ClClOO1NNNN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s5;s11;s11;s1s9;s2s10;;s12s16;s13s16;s6;s19;s8s16;s6;s19;s20;s4s7s20;s22;s22;s23;s24s28;s26;s27;s3s30s31;s3;s9;s9;s10;s10;s12;s13;s14;s14;s15;s15;s17;s18;s21;s6;s23;s24;s26;s27;s28;s29;s7;s30;s31;s33;s33;s33;/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-19973.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=000278760-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">000278760</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000243 0.000058 0.105448 0.022444</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.867718e-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">3162.3879543400</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">398</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">920</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">398</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">127</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">127</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">C25H26Cl2N4O2</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="7.991118"
                                 y3="-1.642069"
                                 z3="2.740083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="8.459236"
                                 y3="-0.962449"
                                 z3="-2.65827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-9.306399"
                                 y3="-3.398417"
                                 z3="-0.586326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.282882"
                                 y3="-0.044552"
                                 z3="0.161067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.491807"
                                 y3="-0.510616"
                                 z3="-0.002356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.881201"
                                 y3="0.108567"
                                 z3="-0.076643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.02147"
                                 y3="1.914121"
                                 z3="0.104457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.173034"
                                 y3="1.214866"
                                 z3="0.117262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.664102"
                                 y3="-1.947588"
                                 z3="0.260404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.702402"
                                 y3="0.290032"
                                 z3="-0.237092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.216576"
                                 y3="0.079712"
                                 z3="-0.020908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.027756"
                                 y3="-0.701032"
                                 z3="0.178877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.043659"
                                 y3="1.484425"
                                 z3="-0.238665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.543429"
                                 y3="-2.343913"
                                 z3="1.738907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.977702"
                                 y3="0.608055"
                                 z3="-1.714087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.591849"
                                 y3="1.286969"
                                 z3="-0.043936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.757362"
                                 y3="-0.113265"
                                 z3="0.163103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.764373"
                                 y3="2.06434"
                                 z3="-0.242468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.777097"
                                 y3="1.48378"
                                 z3="0.076561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.467975"
                                 y3="2.0856"
                                 z3="0.265935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.276029"
                                 y3="1.920375"
                                 z3="-0.055351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.050669"
                                 y3="-0.69426"
                                 z3="-0.185399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.916807"
                                 y3="2.350176"
                                 z3="0.010129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.395254"
                                 y3="3.489297"
                                 z3="0.50639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.24611"
                                 y3="1.235397"
                                 z3="0.189879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.223708"
                                 y3="-0.482501"
                                 z3="0.583048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.002828"
                                 y3="-1.82539"
                                 z3="-1.049934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.793555"
                                 y3="3.731194"
                                 z3="0.207435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.530343"
                                 y3="4.314328"
                                 z3="0.491491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-8.331237"
                                 y3="-1.353062"
                                 z3="0.473798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.092764"
                                 y3="-2.704694"
                                 z3="-1.151559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-8.269798"
                                 y3="-2.467378"
                                 z3="-0.397986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-10.532907"
                                 y3="-3.202218"
                                 z3="0.187312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.648387"
                                 y3="-2.258069"
                                 z3="-0.126583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.916731"
                                 y3="-2.533634"
                                 z3="-0.312145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.566307"
                                 y3="-0.242765"
                                 z3="0.192906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.637157"
                                 y3="1.251164"
                                 z3="0.312612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.092376"
                                 y3="-1.77999"
                                 z3="0.345101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.906156"
                                 y3="2.136424"
                                 z3="-0.4017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.603406"
                                 y3="-3.435622"
                                 z3="1.870389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.641578"
                                 y3="-1.93858"
                                 z3="2.218881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.836469"
                                 y3="1.287944"
                                 z3="-1.828807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.093333"
                                 y3="0.996774"
                                 z3="-2.238535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.862129"
                                 y3="-0.725341"
                                 z3="0.31441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.674127"
                                 y3="3.145906"
                                 z3="-0.40739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.255914"
                                 y3="3.019981"
                                 z3="-0.21479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.953029"
                                 y3="-0.368626"
                                 z3="-0.057461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.895169"
                                 y3="1.923049"
                                 z3="-0.222055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.431068"
                                 y3="3.954232"
                                 z3="0.746629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.263626"
                                 y3="0.340005"
                                 z3="1.303434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.10071"
                                 y3="-2.002969"
                                 z3="-1.64571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.686942"
                                 y3="4.363234"
                                 z3="0.14687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.441458"
                                 y3="5.386431"
                                 z3="0.691208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.021133"
                                 y3="2.933953"
                                 z3="-0.033174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.218021"
                                 y3="-1.160841"
                                 z3="1.085317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.059438"
                                 y3="-3.574543"
                                 z3="-1.814399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-11.011233"
                                 y3="-2.231979"
                                 z3="-0.052353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-10.336786"
                                 y3="-3.258424"
                                 z3="1.276162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-11.197539"
                                 y3="-4.026012"
                                 z3="-0.111919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a54" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a33 a58" order="S"/>
                           <bond atomRefs2="a33 a59" order="S"/>
                        </bondArray>
                        <formula concise="C25H26Cl2N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">459.19909999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H26Cl2N4O2/c1-33-22-12-8-20(9-13-22)29-24-5-3-2-4-23(24)25(32)30-28-18-19-6-10-21(11-7-19)31(16-14-26)17-15-27/h2-13,18,29-30H,14-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,29,28,24,23,17,18,26,27,12,13,30,31,14,15,9,10,21,16,22,11,32,20,19,25,1,2,8,6,7,5,4,3/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,32.1/rA:59ClClOO1NNNN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s5;s11;s11;s1s9;s2s10;;s12s16;s13s16;s6;s19;s8s16;s6;s19;s20;s4s7s20;s22;s22;s23;s24s28;s26;s27;s3s30s31;s3;s9;s9;s10;s10;s12;s13;s14;s14;s15;s15;s17;s18;s21;s6;s23;s24;s26;s27;s28;s29;s7;s30;s31;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1974752 0.0259143 0.0243828</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= 33411 NPrTT= 168100 LenC2= 20365 LenP2D= 60247.</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= 398 RedAO= T EigKep= 5.12D-04 NBF= 398</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398</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= 342 342 342 342 342 MxSgAt= 59 MxSgA2= 59.</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">-2255.42617510157</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.56784403361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141668932044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.65515110388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087307070263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.88045104606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.774700057820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.82681015933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.946359113275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88127366856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054463509229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88871592818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007442259616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88948133840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000765410221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88960826607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126927674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88963624357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027977496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88974302892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106785353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88975413015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011101234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88974208731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012042843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88975776275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015675441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88975825695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000494196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88975826227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88975826268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.88975826263</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">-2255.88975826276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</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">-2255.88975826</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.246689149680e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.162134718935e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.956380327065e+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=      499312 IEndB=      499312 NGot=   939524096 MDV=   939200227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939200227 LenY=   939041382</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=111111111</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= 939523104 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= 490000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 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 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 3.44D-14 1.00D-09 XBig12= 2.37D+03 3.20D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 3.44D-14 1.00D-09 XBig12= 6.20D+02 7.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 3.44D-14 1.00D-09 XBig12= 1.33D+00 7.84D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 3.44D-14 1.00D-09 XBig12= 9.74D-04 1.87D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">133 vectors produced by pass 4 Test12= 3.44D-14 1.00D-09 XBig12= 1.49D-07 2.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 3.44D-14 1.00D-09 XBig12= 1.58D-11 2.47D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 3.44D-14 1.00D-09 XBig12= 4.05D-15 3.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 861 with 180 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 442.21 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">755.221 13.571 380.798 -9.251 22.793 190.620</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1196.712 30.649 770.202 -23.061 73.087 315.364</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">PT10835.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T10:56:59.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="127">-100.69532 -100.69437 -18.78868 -18.73851 -14.06193 -14.03980 -14.03616 -14.01006 -10.00711 -9.96812 -9.96674 -9.96154 -9.95923 -9.95879 -9.95848 -9.95803 -9.94886 -9.94157 -9.94084 -9.92131 -9.91728 -9.91521 -9.91439 -9.91163 -9.91081 -9.90975 -9.90735 -9.90647 -9.90555 -9.90336 -9.90240 -9.90214 -9.90137 -9.17400 -9.17305 -6.99965 -6.99867 -6.98633 -6.98591 -6.98538 -6.98497 -0.96382 -0.96331 -0.91613 -0.88910 -0.86160 -0.79446 -0.78244 -0.78198 -0.77507 -0.76522 -0.75747 -0.70658 -0.70423 -0.69319 -0.68492 -0.68048 -0.67982 -0.65901 -0.65387 -0.62689 -0.61001 -0.58790 -0.58252 -0.56492 -0.56082 -0.55856 -0.55065 -0.54183 -0.52496 -0.52083 -0.49581 -0.48542 -0.48162 -0.47624 -0.46481 -0.46181 -0.45436 -0.43761 -0.43336 -0.42778 -0.42510 -0.41001 -0.40784 -0.40720 -0.40594 -0.40427 -0.39702 -0.39472 -0.39093 -0.38901 -0.38350 -0.37814 -0.37599 -0.37139 -0.36996 -0.36803 -0.35842 -0.35191 -0.34994 -0.34588 -0.34349 -0.33542 -0.33350 -0.33056 -0.32863 -0.31635 -0.31127 -0.30932 -0.30362 -0.29274 -0.27801 -0.27733 -0.26489 -0.26225 -0.26060 -0.25977 -0.25891 -0.23497 -0.23340 -0.22920 -0.22601 -0.21787 -0.21087 -0.20135 -0.17292 -0.16037</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="271">-0.08498 -0.05884 -0.04794 -0.03985 -0.03690 -0.03546 -0.03353 -0.00521 0.00492 0.01837 0.04325 0.04646 0.06490 0.07983 0.08203 0.08221 0.08885 0.09166 0.09334 0.09765 0.09952 0.10475 0.10709 0.10943 0.11410 0.11629 0.12003 0.12337 0.12963 0.13468 0.14180 0.14277 0.14425 0.14851 0.15507 0.16165 0.16425 0.16662 0.16923 0.16984 0.17224 0.17394 0.18045 0.18412 0.19085 0.19510 0.19928 0.20044 0.20572 0.21213 0.21430 0.22009 0.22576 0.23299 0.23342 0.23836 0.24008 0.24256 0.25078 0.25658 0.26065 0.26543 0.27037 0.27453 0.27609 0.27793 0.28008 0.28508 0.29194 0.29636 0.29691 0.29865 0.29982 0.30367 0.30607 0.31053 0.31478 0.31675 0.32284 0.33050 0.33063 0.33821 0.34326 0.34831 0.35286 0.35562 0.35978 0.36484 0.36566 0.36889 0.37206 0.37344 0.37591 0.38131 0.38712 0.39104 0.39473 0.39564 0.39820 0.40078 0.40624 0.40732 0.40871 0.41311 0.41903 0.42221 0.42337 0.42544 0.42940 0.43023 0.43671 0.43816 0.43917 0.44676 0.44997 0.45256 0.46080 0.46323 0.47304 0.47489 0.48064 0.48964 0.49197 0.50645 0.51432 0.51779 0.51899 0.52896 0.54275 0.55243 0.55872 0.57919 0.58116 0.58496 0.58780 0.60421 0.61044 0.61395 0.61489 0.61881 0.62479 0.63077 0.63243 0.63729 0.65087 0.65952 0.66168 0.66556 0.66788 0.68220 0.69205 0.69550 0.70244 0.70820 0.73227 0.73428 0.74335 0.75454 0.76164 0.77059 0.77960 0.78873 0.78945 0.79620 0.80203 0.82678 0.85385 0.86190 0.86383 0.87206 0.88494 0.88758 0.89955 0.91024 0.91675 0.92342 0.93658 0.94506 0.94714 0.94773 0.95478 0.96602 0.97243 0.97983 0.98325 0.99373 1.00839 1.02235 1.02502 1.04390 1.04582 1.04923 1.05402 1.06387 1.07460 1.08782 1.09973 1.10104 1.10347 1.10973 1.11687 1.12189 1.13057 1.14574 1.15060 1.15446 1.15844 1.16831 1.18290 1.18998 1.21606 1.21826 1.22592 1.24351 1.27483 1.28556 1.30964 1.31989 1.34833 1.36814 1.40879 1.44049 1.47189 1.47802 1.48410 1.53243 1.54712 1.56897 1.71281 1.79622 5.89841 5.89922 5.90586 5.91464 5.93282 5.93406 8.62751 8.68309 22.27130 22.29160 22.32452 22.46654 22.47657 22.51193 22.51442 22.53496 22.53717 22.57001 22.57317 22.57625 22.57687 22.59961 22.60973 22.61271 22.62800 22.66623 22.67325 22.69677 22.71267 22.74633 22.77856 22.78222 22.78646 31.44051 31.54306 31.55013 31.56770 41.56065 41.56601 217.49767 217.55934</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">Cl Cl O O N N N N C C C C C C C C C C C C C C C C C C C C C C 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.064714 -0.062695 -0.266208 -0.302461 -0.129428 -0.507821 -0.415846 0.049066 -0.419563 -0.420393 0.459169 -0.347670 -0.365030 -0.554621 -0.554869 0.475528 -0.406969 -0.421339 0.300589 0.078946 -0.400188 0.427663 -0.372542 -0.302924 0.215063 -0.389021 -0.410339 -0.225263 -0.300044 -0.352505 -0.332205 0.316392 -0.537978 0.274018 0.239683 0.275779 0.236582 0.224491 0.221497 0.265490 0.292481 0.263893 0.290284 0.279635 0.219519 0.199892 0.372151 0.265997 0.192372 0.263271 0.251049 0.226726 0.228563 0.283896 0.239110 0.250325 0.218988 0.220128 0.244401</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 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.064714 -0.062695 -0.266208 -0.302461 -0.129428 -0.135670 -0.131951 0.049066 0.094137 0.091969 0.459169 -0.123180 -0.143533 0.003350 -0.000693 0.475528 -0.127334 -0.201820 0.300589 0.078946 -0.200296 0.427663 -0.106545 -0.110551 0.215063 -0.125750 -0.159291 0.001463 -0.071481 -0.113395 -0.081880 0.316392 0.145539</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">8.36848363e-02 1.42699073e+00 2.00987101e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.55220727e+02 1.35712261e+01 3.80797523e+02 -9.25068871e+00 2.27928251e+01 1.90620435e+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">-6.8917 -1.7293 -0.0018 -0.0010 -0.0009 1.8859 6.8501 13.5978 17.7712</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="171">4.4138 13.5465 17.2997 22.4743 35.3060 36.8819 42.0439 51.5459 55.9154 73.2420 82.7960 91.2978 95.4715 103.8094 116.7825 123.4469 138.3080 149.3117 173.3690 178.0974 187.6738 212.4533 217.3417 235.4648 239.5565 254.4655 271.9671 304.9066 329.8215 343.9496 375.5378 379.5545 385.8708 394.5069 414.3298 421.1647 427.2200 430.4262 445.0866 454.0884 485.5655 502.6957 514.8943 515.6693 518.9258 541.8633 557.4052 573.1669 599.6211 600.9246 605.9834 614.1360 634.5385 635.7940 669.2704 674.0841 700.2548 712.2035 736.8551 738.1695 746.8093 761.8563 802.1387 806.0119 806.5725 823.2213 829.8405 829.9285 853.3843 855.2263 865.8126 871.7355 878.3623 904.3505 919.5069 921.4679 924.4793 938.5912 947.8196 951.4465 957.2645 982.3908 984.4240 988.9352 996.3559 999.4959 1008.4725 1020.5425 1028.6225 1049.8920 1050.9236 1099.3005 1112.8008 1113.0439 1138.0401 1147.6828 1156.3913 1162.2898 1175.3299 1176.1608 1180.3028 1180.5053 1201.4457 1215.5854 1230.7620 1234.5462 1241.6122 1254.4149 1260.7075 1275.6513 1297.0934 1306.3066 1306.6368 1319.5270 1332.2731 1344.3610 1353.2857 1354.1596 1362.3666 1377.8884 1385.6886 1391.4722 1422.0770 1429.7835 1436.5761 1438.8812 1441.3954 1444.5946 1451.5022 1465.9010 1469.2837 1473.0925 1493.9447 1500.3270 1509.6688 1517.3292 1527.7906 1548.8384 1565.1884 1577.1393 1585.1316 1613.5221 1628.7912 1630.0205 1634.0867 2947.4035 2955.2548 2978.4081 2980.9805 3041.3804 3054.7128 3056.4524 3075.2773 3082.7464 3113.4192 3114.2310 3122.9883 3133.0228 3140.2324 3144.0115 3144.6377 3145.7279 3146.9499 3148.7689 3161.7602 3162.0146 3166.0215 3168.4039 3170.7111 3176.9161 3409.0218</array>
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                        x3="-7.589594"
                        y3="1.153212"
                        z3="-0.886779"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.422831"
                        y3="2.845468"
                        z3="0.44643"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.57734"
                        y3="2.422663"
                        z3="-0.259222"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-9.848313"
                        y3="2.950734"
                        z3="-1.012914"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.342593"
                        y3="2.671213"
                        z3="-0.263119"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.600431"
                        y3="2.923247"
                        z3="-0.161378"/>
                  <atom elementType="H"
                        id="a36"
                        x3="9.32373"
                        y3="0.663382"
                        z3="-0.153163"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.440076"
                        y3="-0.852648"
                        z3="0.020847"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.811772"
                        y3="1.994005"
                        z3="-0.676575"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.721062"
                        y3="-1.629328"
                        z3="0.876446"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.304606"
                        y3="3.384931"
                        z3="-2.472123"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.392953"
                        y3="1.818373"
                        z3="-2.521907"/>
                  <atom elementType="H"
                        id="a42"
                        x3="9.59693"
                        y3="-0.415686"
                        z3="2.141255"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.838372"
                        y3="-0.103246"
                        z3="2.459117"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.612294"
                        y3="0.896846"
                        z3="-0.462634"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.519017"
                        y3="-2.687415"
                        z3="1.056696"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.102529"
                        y3="-2.680515"
                        z3="0.809219"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.196615"
                        y3="0.437466"
                        z3="-0.106074"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.075004"
                        y3="-1.865886"
                        z3="0.480871"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.536411"
                        y3="-3.907748"
                        z3="0.007343"/>
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                        id="a50"
                        x3="-6.457842"
                        y3="-0.63802"
                        z3="-1.339757"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.421872"
                        y3="2.322647"
                        z3="1.100419"/>
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                        id="a52"
                        x3="-5.790044"
                        y3="-4.322236"
                        z3="0.619114"/>
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                        id="a53"
                        x3="-3.505907"
                        y3="-5.362358"
                        z3="0.325348"/>
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                        id="a54"
                        x3="-0.171962"
                        y3="-2.705922"
                        z3="0.582558"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-8.458151"
                        y3="0.812645"
                        z3="-1.458542"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.427538"
                        y3="3.83236"
                        z3="0.918793"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-10.303508"
                        y3="2.034562"
                        z3="-0.587442"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-9.632159"
                        y3="2.790999"
                        z3="-2.087613"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-10.54198"
                        y3="3.796456"
                        z3="-0.896756"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a54" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">459.19909999999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H26Cl2N4O2/c1-33-22-12-8-20(9-13-22)29-24-5-3-2-4-23(24)25(32)30-28-18-19-6-10-21(11-7-19)31(16-14-26)17-15-27/h2-13,18,29-30H,14-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,29,28,24,23,17,18,26,27,12,13,30,31,14,15,9,10,21,16,22,11,32,20,19,25,1,2,8,6,7,5,4,3/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,32.1/rA:59ClClOO1NNNN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s5;s11;s11;s1s9;s2s10;;s12s16;s13s16;s6;s19;s8s16;s6;s19;s20;s4s7s20;s22;s22;s23;s24s28;s26;s27;s3s30s31;s3;s9;s9;s10;s10;s12;s13;s14;s14;s15;s15;s17;s18;s21;s6;s23;s24;s26;s27;s28;s29;s7;s30;s31;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
