<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244513</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Jan-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="-6.44977"
                        y3="1.55017"
                        z3="2.26865"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-6.73526"
                        y3="-4.13737"
                        z3="-0.19358"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="7.72155"
                        y3="1.37455"
                        z3="2.1267"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="6.44497"
                        y3="-3.94705"
                        z3="-0.79545"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.73336"
                        y3="-0.63672"
                        z3="-1.6824"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.67977"
                        y3="0.03088"
                        z3="-1.00183"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.32601"
                        y3="2.0504"
                        z3="-0.72574"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.0990"
                        y3="1.58265"
                        z3="-1.50065"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.42603"
                        y3="2.21412"
                        z3="-0.30171"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.74047"
                        y3="0.62415"
                        z3="-0.0107"/>
                  <atom elementType="N"
                        id="a11"
                        x3="5.28685"
                        y3="0.93369"
                        z3="0.43466"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.66964"
                        y3="0.94443"
                        z3="-1.68072"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.43736"
                        y3="2.2536"
                        z3="0.26098"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.96558"
                        y3="1.29764"
                        z3="-2.4356"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.71652"
                        y3="2.63264"
                        z3="-0.51518"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.97164"
                        y3="1.77533"
                        z3="-0.03105"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.09376"
                        y3="2.31695"
                        z3="-0.94595"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.82587"
                        y3="0.42176"
                        z3="-1.08508"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.65246"
                        y3="-0.3498"
                        z3="0.47334"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.08588"
                        y3="0.9680"
                        z3="-0.33828"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.50468"
                        y3="-0.01952"
                        z3="1.5564"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.73634"
                        y3="-1.64812"
                        z3="-0.06749"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.1589"
                        y3="-0.18467"
                        z3="0.51637"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.64438"
                        y3="-2.55142"
                        z3="0.47715"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.4093"
                        y3="-0.94275"
                        z3="2.08376"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.48747"
                        y3="-2.22757"
                        z3="1.54493"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.33591"
                        y3="-0.08765"
                        z3="1.2993"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.8918"
                        y3="-1.40324"
                        z3="-0.13786"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.78511"
                        y3="-2.46068"
                        z3="0.00919"/>
                  <atom elementType="C"
                        id="a30"
                        x3="8.2172"
                        y3="-1.1626"
                        z3="1.42997"/>
                  <atom elementType="C"
                        id="a31"
                        x3="7.94728"
                        y3="-2.36837"
                        z3="0.78145"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.77723"
                        y3="-0.04553"
                        z3="-1.18405"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.1652"
                        y3="0.84275"
                        z3="-2.40959"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.15609"
                        y3="3.09148"
                        z3="0.93539"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.62423"
                        y3="1.36539"
                        z3="0.90212"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.24937"
                        y3="0.46408"
                        z3="-3.1206"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.82285"
                        y3="2.2094"
                        z3="-3.0588"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.54153"
                        y3="3.57161"
                        z3="-1.09633"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.5503"
                        y3="2.84727"
                        z3="0.18514"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.99893"
                        y3="2.29586"
                        z3="0.94892"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.14297"
                        y3="0.69662"
                        z3="0.18248"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.11184"
                        y3="1.75189"
                        z3="-1.90921"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.91138"
                        y3="3.38539"
                        z3="-1.20042"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.62352"
                        y3="2.89307"
                        z3="0.42642"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.82433"
                        y3="1.57238"
                        z3="0.37642"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.09343"
                        y3="-1.94325"
                        z3="-0.91156"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.60691"
                        y3="1.79953"
                        z3="0.87876"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-8.05418"
                        y3="-0.65734"
                        z3="2.91813"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.18772"
                        y3="-2.95891"
                        z3="1.94572"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.99079"
                        y3="-1.51797"
                        z3="-0.75999"/>
                  <atom elementType="H"
                        id="a51"
                        x3="9.11712"
                        y3="-1.05723"
                        z3="2.04056"/>
                  <atom elementType="H"
                        id="a52"
                        x3="8.62528"
                        y3="-3.2156"
                        z3="0.8743"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
               </bondArray>
               <formula concise="C20H21Cl4N5O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">484.05829999999975</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/C20H21Cl4N5O2/c21-13-1-3-15(23)17(11-13)26-19(30)25-5-6-28-7-9-29(10-8-28)20(31)27-18-12-14(22)2-4-16(18)24/h1-4,11-12,25-27H,5-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,26,30,25,17,16,12,13,14,15,28,22,29,24,27,21,23,19,20,18,4,2,3,1,9,11,10,7,8,6,5/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,30.1,31.1/rA:52ClClClClO1O1NNNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s7;s8s12;s8s13;s7;s9s16;s5s8s10;s10;s6s9s11;s1s19;s19;s11;s2s22;s21;s24s25;s3s23;s23;s4s28;s27;s29s30;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s9;s10;s22;s11;s25;s26;s28;s30;s31;/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-32432.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=000244513.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">000244513</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 35 35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 3 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 19 19 21 22 22 23 23 24 25 25 26 27 28 28 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">21 24 27 29 18 20 12 13 16 14 15 18 17 20 44 18 19 45 20 23 47 14 32 33 15 34 35 36 37 38 39 17 40 41 42 43 21 22 25 24 46 27 28 26 26 48 49 30 29 50 31 31 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.7246 1.7243 1.7238 1.7241 1.2189 1.218 1.5011 1.5 1.4974 1.4967 1.4899 1.4313 1.4834 1.4105 1.015 1.4254 1.4194 1.0276 1.4286 1.4205 1.0244 1.5408 1.1128 1.1129 1.5435 1.1117 1.1113 1.1156 1.1136 1.1181 1.1098 1.5458 1.11 1.1129 1.1169 1.1134 1.4172 1.409 1.396 1.3918 1.1013 1.4169 1.4086 1.3985 1.3954 1.0925 1.089 1.3962 1.3921 1.1009 1.3984 1.3955 1.0926 1.0891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">12 12 13 14 14 15 17 17 20 18 18 19 20 20 23 7 7 7 14 14 32 7 7 7 15 15 34 8 8 8 12 12 36 8 8 8 13 13 38 7 7 7 17 17 40 9 9 9 16 16 42 5 5 8 10 10 21 6 6 9 1 1 19 19 19 24 11 11 27 2 2 22 21 21 26 24 24 25 3 3 23 23 23 29 4 4 28 27 27 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">13 16 16 15 18 18 20 44 44 19 45 45 23 47 47 14 32 33 32 33 33 15 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 17 40 41 40 41 41 16 42 43 42 43 43 8 10 10 21 22 22 9 11 11 19 25 25 24 46 46 27 28 28 22 26 26 26 48 48 25 49 49 23 30 30 29 50 50 28 31 31 31 51 51 30 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">110.4079 110.9894 111.2096 110.6695 114.2993 120.6566 118.0416 116.0999 121.2356 124.8825 117.8601 116.8893 124.4791 118.4844 116.66 109.5927 113.1812 108.1953 109.9551 109.3307 106.4729 108.4518 108.282 113.3179 109.247 110.3065 107.1539 111.9967 109.4637 106.903 110.0898 110.7361 107.5026 111.8568 106.7519 111.1492 109.7494 110.6589 106.4488 106.8663 110.1672 113.6084 109.8995 109.9628 106.3419 111.7535 108.962 108.2343 110.1773 110.6462 106.9199 121.5662 122.777 115.4377 119.1496 122.6603 118.1841 122.5403 123.82 113.6062 120.571 117.8106 121.6182 119.1232 120.4224 120.4543 119.1975 122.5434 118.2527 118.6267 118.5673 122.806 119.9572 119.8849 120.1579 118.3111 120.8737 120.8152 120.6066 117.8373 121.5561 119.1036 120.5167 120.3795 118.6193 118.5948 122.7859 119.9787 119.8652 120.156 118.3229 120.8706 120.8065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">13 13 13 16 16 16 12 12 12 16 16 16 12 12 12 13 13 13 15 15 15 18 18 18 14 14 14 18 18 18 14 14 15 15 20 20 20 44 44 44 17 17 44 44 19 19 45 45 18 18 45 45 23 23 47 47 20 20 47 47 7 7 7 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 7 7 7 40 40 40 41 41 41 10 10 22 22 10 10 21 21 1 1 19 19 19 19 46 46 11 11 28 28 11 11 27 27 2 2 22 22 21 21 48 48 3 3 23 23 23 23 50 50 4 4 28 28 27 27 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 17 17 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 25 25 25 25 24 24 24 24 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 30 30 30 30 29 29 29 29 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">14 32 33 14 32 33 15 34 35 15 34 35 17 40 41 17 40 41 12 36 37 12 36 37 13 38 39 13 38 39 5 10 5 10 16 42 43 16 42 43 6 11 6 11 5 8 5 8 21 22 21 22 6 9 6 9 27 28 27 28 8 36 37 8 36 37 8 36 37 8 38 39 8 38 39 8 38 39 9 42 43 9 42 43 9 42 43 1 25 1 25 24 46 24 46 26 48 26 48 2 26 2 26 3 30 3 30 29 50 29 50 25 49 25 49 24 49 24 49 31 51 31 51 4 31 4 31 30 52 30 52 29 52 29 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">59.445 -63.6817 178.5789 -176.7629 60.1104 -57.629 -60.4052 -178.8433 62.429 175.93 57.4919 -61.2358 86.3978 -154.2449 -35.0588 -150.2694 -30.9121 88.2741 53.9429 176.3327 -67.5141 -86.2565 36.1332 152.2865 -55.5162 64.5468 -179.7629 81.7811 -158.1559 -42.4656 -16.5489 168.6876 -152.4245 32.812 80.9575 -41.0334 -156.9586 -75.2742 162.7349 46.8098 8.6441 -173.3882 163.6009 -18.4314 -1.0801 173.6131 -173.8792 0.814 179.6645 0.5758 -7.4732 173.4381 0.6176 -177.3202 173.3238 -4.614 178.8408 -2.1002 6.0136 -174.9274 -55.881 -177.9134 63.3435 69.1317 -52.9008 -171.6438 -174.3128 63.6548 -55.0883 58.6387 -59.6538 -176.841 176.4637 58.1712 -59.016 -66.0004 175.7072 58.52 174.6717 -64.0387 53.9832 55.1415 176.4312 -65.547 -61.5927 59.697 177.7189 0.6706 -179.21 179.8002 -0.0804 179.0576 -1.0838 -0.0394 179.8192 -179.753 0.2147 0.1308 -179.9015 -179.9396 0.1129 0.2018 -179.7457 -0.8642 179.0418 -179.9636 -0.0576 -178.9428 1.2557 0.1246 -179.6769 179.9888 -0.0432 -0.0637 179.9043 -0.0583 179.9737 179.9741 0.0061 179.8764 -0.1113 -0.0322 179.9802 179.9249 -0.1082 -0.2733 179.6936 179.9848 0.0199 0.0179 -179.9471 0.0525 -179.9825 -179.9599 0.0051</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">292</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 29890 NPrTT= 147863 LenC2= 19272 LenP2D= 56287.</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= 384 RedAO= T EigKep= 4.80D-04 NBF= 384</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384</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 28 out of a maximum of 292</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00061 0.00165 0.00220 0.00296 0.00453 0.00494 0.00550 0.00705 0.00806 0.00971 0.01258 0.01327 0.01350 0.01405 0.01467 0.01629 0.01714 0.01790 0.01832 0.01909 0.01940 0.02023 0.02046 0.02068 0.02079 0.02113 0.02124 0.02127 0.02128 0.02138 0.02142 0.02145 0.02148 0.02155 0.02200 0.02555 0.03954 0.03998 0.04423 0.04618 0.04741 0.04931 0.05292 0.05343 0.05432 0.05479 0.05589 0.06011 0.06101 0.07827 0.08613 0.08762 0.08794 0.08918 0.08979 0.09064 0.09514 0.10105 0.12455 0.12535 0.13034 0.14823 0.14954 0.15878 0.15955 0.15971 0.15992 0.15999 0.16000 0.16004 0.16058 0.16250 0.17857 0.18641 0.21119 0.21650 0.21857 0.22378 0.22407 0.22628 0.22649 0.23178 0.23502 0.23607 0.24472 0.24562 0.24836 0.24912 0.24978 0.25008 0.25093 0.25391 0.26102 0.26969 0.27123 0.28194 0.28322 0.30232 0.30775 0.31781 0.31960 0.32010 0.32182 0.32213 0.32241 0.32306 0.32362 0.32415 0.32484 0.32531 0.32594 0.32714 0.32885 0.33038 0.33114 0.33158 0.33468 0.33553 0.33714 0.34364 0.34512 0.34562 0.34922 0.34947 0.37033 0.37723 0.38690 0.40753 0.40911 0.41290 0.41699 0.41841 0.41988 0.43126 0.43659 0.43769 0.44087 0.44551 0.45203 0.45291 0.45547 0.45954 0.46199 0.46710 0.47411 0.48897 0.62214 0.67255 0.87409 0.96016</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.65825201D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00199282 0.00000187 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000085 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="282">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000010 0.000003 0.009616 0.001993</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.875989e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 19 19 21 22 22 23 23 24 25 25 26 27 28 28 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">21 24 27 29 18 20 12 13 16 14 15 18 17 20 44 18 19 45 20 23 47 14 32 33 15 34 35 36 37 38 39 17 40 41 42 43 21 22 25 24 46 27 28 26 26 48 49 30 29 50 31 31 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.8406 1.8231 1.8388 1.822 1.2709 1.2679 1.4873 1.4792 1.4811 1.4815 1.4769 1.3978 1.4704 1.3923 1.0206 1.411 1.408 1.022 1.4111 1.4085 1.0248 1.5365 1.1181 1.1034 1.546 1.1057 1.1198 1.1011 1.1091 1.1097 1.1033 1.5502 1.107 1.1155 1.1027 1.104 1.4253 1.4241 1.4018 1.4034 1.0913 1.4244 1.4236 1.4082 1.4136 1.0933 1.0924 1.4019 1.4037 1.0914 1.4083 1.4135 1.0933 1.0924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">12 12 13 14 14 15 17 17 20 18 18 19 20 20 23 7 7 7 14 14 32 7 7 7 15 15 34 8 8 8 12 12 36 8 8 8 13 13 38 7 7 7 17 17 40 9 9 9 16 16 42 5 5 8 10 10 21 6 6 9 1 1 19 19 19 24 11 11 27 2 2 22 21 21 26 24 24 25 3 3 23 23 23 29 4 4 28 27 27 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">13 16 16 15 18 18 20 44 44 19 45 45 23 47 47 14 32 33 32 33 33 15 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 17 40 41 40 41 41 16 42 43 42 43 43 8 10 10 21 22 22 9 11 11 19 25 25 24 46 46 27 28 28 22 26 26 26 48 48 25 49 49 23 30 30 29 50 50 28 31 31 31 51 51 30 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">109.8139 113.3609 114.0504 114.158 118.0934 127.4287 120.3876 118.5935 120.9271 127.1581 118.8053 114.0108 127.3196 118.3491 114.3242 110.0205 111.0826 109.6139 109.4614 109.0025 107.604 110.3433 109.107 112.0469 108.5656 108.5947 108.0971 110.7933 107.5794 109.1958 111.1905 109.0512 108.9871 110.5519 109.8766 111.574 108.7815 107.4729 108.4979 110.6486 108.5206 112.4806 109.0722 108.7155 107.2999 112.6957 107.3122 109.4554 109.717 109.4712 108.0676 122.0708 122.6679 115.2609 118.7252 123.9536 117.3212 122.4331 124.2799 113.2853 118.7624 118.3843 122.8533 119.1037 118.4759 122.4193 118.9326 123.5591 117.5083 118.1481 118.451 123.4007 119.5411 120.0703 120.3886 117.7798 121.3706 120.8496 118.785 118.5027 122.7123 119.0443 118.707 122.2484 118.15 118.5281 123.3219 119.5615 120.0607 120.3778 117.8516 121.3281 120.8202</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">13 13 13 16 16 16 12 12 12 16 16 16 12 12 12 13 13 13 15 15 15 18 18 18 14 14 14 18 18 18 14 14 15 15 20 20 20 44 44 44 17 17 44 44 19 19 45 45 18 18 45 45 23 23 47 47 20 20 47 47 7 7 7 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 7 7 7 40 40 40 41 41 41 10 10 22 22 10 10 21 21 1 1 19 19 19 19 46 46 11 11 28 28 11 11 27 27 2 2 22 22 21 21 48 48 3 3 23 23 23 23 50 50 4 4 28 28 27 27 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 17 17 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 25 25 25 25 24 24 24 24 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 30 30 30 30 29 29 29 29 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">14 32 33 14 32 33 15 34 35 15 34 35 17 40 41 17 40 41 12 36 37 12 36 37 13 38 39 13 38 39 5 10 5 10 16 42 43 16 42 43 6 11 6 11 5 8 5 8 21 22 21 22 6 9 6 9 27 28 27 28 8 36 37 8 36 37 8 36 37 8 38 39 8 38 39 8 38 39 9 42 43 9 42 43 9 42 43 1 25 1 25 24 46 24 46 26 48 26 48 2 26 2 26 3 30 3 30 29 50 29 50 25 49 25 49 24 49 24 49 31 51 31 51 4 31 4 31 30 52 30 52 29 52 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">60.7962 -60.5705 -179.3528 -170.3388 68.2945 -50.4878 -60.5989 -179.7956 60.537 170.9144 51.7176 -67.9498 81.3658 -158.9971 -40.44 -151.9719 -32.3348 86.2223 52.0379 173.767 -68.0889 -133.9712 -12.2421 105.902 -51.5383 68.5393 -171.0805 135.1401 -104.7823 15.5979 8.9714 -170.8227 -177.9371 2.2688 89.4619 -31.4289 -148.4703 -87.0865 152.0227 34.9813 0.3508 179.8847 176.8178 -3.6483 4.5907 -175.6165 -173.4411 6.3516 179.492 -0.537 -2.396 177.5751 -1.4709 179.0052 177.5059 -2.018 179.8039 -0.266 0.7922 -179.2778 -55.5697 -175.1547 64.6434 66.761 -52.824 -173.0259 -175.7912 64.6238 -55.5781 55.1873 -65.5449 177.1731 174.7124 53.9802 -63.3019 -67.9827 171.2851 54.003 -175.8517 -56.3448 62.0894 64.8434 -175.6497 -57.2155 -51.858 67.6489 -173.9169 -0.0168 179.9658 -179.9897 -0.0071 179.9103 -0.462 -0.1183 179.5094 -179.9118 0.0284 0.1055 -179.9542 179.9591 0.1533 0.3468 -179.4589 -0.1024 179.9544 179.9634 0.0201 -179.8623 0.3273 0.0687 -179.7417 -179.8598 0.1096 -0.0546 179.9148 -0.0742 179.9562 179.9857 0.0162 179.9828 -0.0246 -0.0739 179.9187 179.9545 -0.1089 -0.2421 179.6945 179.9915 0.0277 0.0551 -179.9086 0.0363 -179.9998 -179.9563</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="-6.449771"
                                 y3="1.550169"
                                 z3="2.268649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.73526"
                                 y3="-4.137367"
                                 z3="-0.193575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="7.721551"
                                 y3="1.374547"
                                 z3="2.1267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="6.444969"
                                 y3="-3.947054"
                                 z3="-0.795446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.733355"
                                 y3="-0.63672"
                                 z3="-1.682404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.679767"
                                 y3="0.030875"
                                 z3="-1.001831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.326008"
                                 y3="2.050397"
                                 z3="-0.725737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.098996"
                                 y3="1.582646"
                                 z3="-1.50065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.426034"
                                 y3="2.214118"
                                 z3="-0.301706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.740467"
                                 y3="0.624146"
                                 z3="-0.010696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="5.286847"
                                 y3="0.933688"
                                 z3="0.434658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.669637"
                                 y3="0.944428"
                                 z3="-1.680723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.43736"
                                 y3="2.253602"
                                 z3="0.260975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.965584"
                                 y3="1.297641"
                                 z3="-2.435599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.716517"
                                 y3="2.632635"
                                 z3="-0.515175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.971636"
                                 y3="1.775331"
                                 z3="-0.031054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.093762"
                                 y3="2.316947"
                                 z3="-0.945952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.825865"
                                 y3="0.421758"
                                 z3="-1.085076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.652456"
                                 y3="-0.349799"
                                 z3="0.473338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.085877"
                                 y3="0.967999"
                                 z3="-0.338282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.504675"
                                 y3="-0.019516"
                                 z3="1.556399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.736343"
                                 y3="-1.648116"
                                 z3="-0.067489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.158902"
                                 y3="-0.184671"
                                 z3="0.51637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.644376"
                                 y3="-2.551419"
                                 z3="0.47715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.409296"
                                 y3="-0.942747"
                                 z3="2.083763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.487473"
                                 y3="-2.227572"
                                 z3="1.54493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.335907"
                                 y3="-0.087654"
                                 z3="1.299303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.891804"
                                 y3="-1.403243"
                                 z3="-0.137857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.785114"
                                 y3="-2.460683"
                                 z3="0.009192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="8.217197"
                                 y3="-1.162599"
                                 z3="1.42997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.947278"
                                 y3="-2.368365"
                                 z3="0.781447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.777229"
                                 y3="-0.045532"
                                 z3="-1.184054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.165197"
                                 y3="0.842745"
                                 z3="-2.409585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.156091"
                                 y3="3.091481"
                                 z3="0.935388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.624229"
                                 y3="1.365386"
                                 z3="0.902118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.249374"
                                 y3="0.464082"
                                 z3="-3.120595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.822848"
                                 y3="2.209404"
                                 z3="-3.058798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.541525"
                                 y3="3.571614"
                                 z3="-1.096326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.550301"
                                 y3="2.847273"
                                 z3="0.185139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.998932"
                                 y3="2.295864"
                                 z3="0.94892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.142969"
                                 y3="0.696619"
                                 z3="0.182475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.111844"
                                 y3="1.751892"
                                 z3="-1.909206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.911377"
                                 y3="3.385395"
                                 z3="-1.200422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.623519"
                                 y3="2.893066"
                                 z3="0.426421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.824327"
                                 y3="1.572376"
                                 z3="0.376415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.093432"
                                 y3="-1.943246"
                                 z3="-0.911559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.60691"
                                 y3="1.799531"
                                 z3="0.878764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.054176"
                                 y3="-0.657338"
                                 z3="2.918129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.187715"
                                 y3="-2.958911"
                                 z3="1.945717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.990794"
                                 y3="-1.517974"
                                 z3="-0.759993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="9.117116"
                                 y3="-1.057233"
                                 z3="2.04056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.625281"
                                 y3="-3.2156"
                                 z3="0.874303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a45" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a47" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                        </bondArray>
                        <formula concise="C20H21Cl4N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">484.05829999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21Cl4N5O2/c21-13-1-3-15(23)17(11-13)26-19(30)25-5-6-28-7-9-29(10-8-28)20(31)27-18-12-14(22)2-4-16(18)24/h1-4,11-12,25-27H,5-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,26,30,25,17,16,12,13,14,15,28,22,29,24,27,21,23,19,20,18,4,2,3,1,9,11,10,7,8,6,5/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,30.1,31.1/rA:52ClClClClO1O1NNNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s7;s8s12;s8s13;s7;s9s16;s5s8s10;s10;s6s9s11;s1s19;s19;s11;s2s22;s21;s24s25;s3s23;s23;s4s28;s27;s29s30;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s9;s10;s22;s11;s25;s26;s28;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1670245 0.0303065 0.0279439</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="125">-18.74460 -14.05185 -14.04868 -14.03569 -14.03566 -14.00986 -10.04467 -10.03642 -9.97742 -9.97549 -9.96914 -9.96775 -9.96261 -9.96100 -9.95480 -9.94421 -9.94078 -9.93631 -9.93400 -9.93066 -9.92648 -9.92510 -9.91767 -9.91636 -9.91306 -9.91110 -9.20952 -9.20812 -9.18591 -9.18437 -7.03454 -7.03314 -7.02137 -7.02109 -7.01998 -7.01971 -7.01124 -7.00970 -6.99783 -6.99716 -6.99629 -6.99561 -1.00074 -0.99598 -0.88761 -0.88643 -0.87644 -0.85883 -0.84137 -0.83295 -0.82850 -0.82487 -0.82321 -0.76168 -0.76012 -0.71248 -0.70909 -0.70088 -0.68689 -0.66188 -0.65814 -0.64190 -0.60794 -0.60247 -0.58870 -0.57492 -0.56356 -0.55823 -0.55035 -0.54408 -0.52474 -0.52345 -0.49797 -0.49345 -0.47934 -0.46006 -0.45612 -0.44669 -0.44034 -0.43878 -0.43618 -0.42618 -0.42527 -0.42005 -0.41351 -0.41157 -0.40943 -0.40223 -0.39959 -0.39808 -0.39348 -0.38221 -0.37708 -0.37467 -0.37117 -0.36399 -0.35784 -0.35595 -0.35436 -0.35001 -0.34210 -0.34018 -0.33786 -0.33659 -0.33433 -0.32977 -0.32013 -0.30559 -0.29972 -0.29724 -0.29526 -0.29362 -0.27328 -0.27165 -0.27047 -0.26891 -0.24189 -0.23448 -0.23144 -0.22316 -0.22135 -0.21246 -0.20245 -0.19935 -0.18550</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.05157 -0.05080 -0.04813 -0.04704 0.00080 0.00218 0.00275 0.00367 0.02558 0.02886 0.03023 0.04162 0.05951 0.07022 0.07650 0.08308 0.08809 0.09256 0.09539 0.09733 0.10159 0.11007 0.11505 0.11997 0.12311 0.12407 0.13301 0.13473 0.14151 0.14347 0.14819 0.14897 0.15236 0.16096 0.16621 0.16925 0.17618 0.17982 0.18764 0.19047 0.19141 0.19762 0.19882 0.20066 0.20146 0.20464 0.21027 0.21340 0.21926 0.22114 0.22622 0.23380 0.23519 0.25376 0.25751 0.27747 0.28011 0.28419 0.29042 0.29395 0.29723 0.29880 0.30433 0.30723 0.30897 0.31799 0.32054 0.32569 0.32943 0.33278 0.33373 0.33670 0.34065 0.34444 0.34837 0.35150 0.35361 0.35435 0.35854 0.36137 0.36576 0.37407 0.37584 0.37769 0.38089 0.38478 0.38775 0.38926 0.39251 0.39404 0.39870 0.40014 0.40091 0.40555 0.41055 0.41849 0.43000 0.43549 0.44626 0.44833 0.45037 0.45743 0.47753 0.48172 0.49254 0.49470 0.49739 0.50222 0.50698 0.51778 0.52579 0.52892 0.53481 0.53951 0.55023 0.55599 0.56562 0.58409 0.60254 0.60463 0.61816 0.62380 0.62403 0.63126 0.63571 0.64474 0.65506 0.65635 0.66557 0.66999 0.68683 0.68902 0.69074 0.69210 0.69791 0.70737 0.71023 0.71225 0.73069 0.73838 0.74270 0.75850 0.76232 0.78426 0.78687 0.79792 0.80709 0.81121 0.82437 0.82893 0.84063 0.85738 0.86502 0.86956 0.87786 0.88677 0.89767 0.90713 0.91025 0.92664 0.93705 0.94453 0.95007 0.95561 0.97691 0.97938 0.98381 1.01126 1.01981 1.02259 1.02568 1.03660 1.03768 1.04836 1.05136 1.07479 1.07756 1.09290 1.11110 1.12000 1.12623 1.12716 1.14322 1.14468 1.15259 1.18068 1.18921 1.19561 1.19974 1.21588 1.23226 1.24584 1.25613 1.26207 1.31275 1.34517 1.35040 1.40373 1.41450 1.44466 1.45939 1.47206 1.50194 1.53761 1.57343 1.71980 1.74142 5.85393 5.85548 5.87335 5.87493 5.88546 5.88695 5.90292 5.90717 5.90828 5.90998 5.91715 5.92036 8.84157 8.84563 8.90176 8.90669 22.25565 22.25913 22.39338 22.40938 22.48164 22.52130 22.52404 22.53628 22.55631 22.57254 22.57439 22.59448 22.63385 22.64890 22.64992 22.65332 22.68481 22.68799 22.78298 22.78459 31.46321 31.49009 31.50943 31.52265 31.52946 41.54740 41.56031 217.75657 217.76059 217.82406 217.82923</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="384">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                        <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">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  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">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">7.7502</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-211.1543 -205.9895 -210.1062</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2547 -0.9068 -2.4689</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">60.0665 173.8386 -105.8552 20.7386 68.5239 143.4110 -27.1575 35.8417 -9.3463 14.0359</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 y3="2.242186"
                                 z3="1.277236">
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                              </property>
                           </atom>
                           <atom elementType="Cl"
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                                 x3="7.458413"
                                 y3="-3.773742"
                                 z3="-0.839971">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 y3="-1.11269"
                                 z3="-1.487695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.95391"
                                 y3="-0.149506"
                                 z3="-0.902449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
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                                 z3="-0.171421">
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                           </atom>
                           <atom elementType="N"
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                           </atom>
                           <atom elementType="N"
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                                 y3="2.066337"
                                 z3="-0.269011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                                 x3="5.698301"
                                 y3="1.10406"
                                 z3="0.097486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.432279"
                                 y3="0.248222"
                                 z3="-0.905415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.228294"
                                 y3="1.740525"
                                 z3="0.835488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.78236"
                                 y3="0.333851"
                                 z3="-1.633974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.608029"
                                 y3="1.854357"
                                 z3="0.14737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="1.60418"
                                 z3="0.369723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.199706"
                                 y3="2.055907"
                                 z3="-0.732127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.055471"
                                 y3="-0.075976"
                                 z3="-0.75984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.386558"
                                 y3="-0.178082"
                                 z3="0.204101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.386397"
                                 y3="0.927129"
                                 z3="-0.391126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.331743"
                                 y3="0.470175"
                                 z3="1.051372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.789901"
                                 y3="-1.396389"
                                 z3="-0.413284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.731101"
                                 y3="0.147211"
                                 z3="0.136947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.077049"
                                 y3="-1.895844"
                                 z3="-0.161394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-8.614892"
                                 y3="-0.041071"
                                 z3="1.290335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-9.008256"
                                 y3="-1.251958"
                                 z3="0.676037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.998223"
                                 y3="0.522468"
                                 z3="0.668549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.582793"
                                 y3="-1.190411"
                                 z3="-0.327184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.675556"
                                 y3="-2.067084"
                                 z3="-0.240009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="9.080166"
                                 y3="-0.365593"
                                 z3="0.746573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="8.927467"
                                 y3="-1.69303"
                                 z3="0.285425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.439699"
                                 y3="-0.626319"
                                 z3="-0.208832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.366221"
                                 y3="0.07703"
                                 z3="-1.647492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.022996"
                                 y3="2.68576"
                                 z3="1.371149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.273081"
                                 y3="0.915227"
                                 z3="1.590997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.037415"
                                 y3="-0.624056"
                                 z3="-2.113312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.724659"
                                 y3="1.122485"
                                 z3="-2.411734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.618006"
                                 y3="2.766561"
                                 z3="-0.484404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.365558"
                                 y3="1.969997"
                                 z3="0.941134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.214691"
                                 y3="2.347426"
                                 z3="1.190089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.561808"
                                 y3="0.636193"
                                 z3="0.795856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.143626"
                                 y3="1.364667"
                                 z3="-1.589435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.922316"
                                 y3="3.064012"
                                 z3="-1.086424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.951381"
                                 y3="2.905531"
                                 z3="0.189784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.007412"
                                 y3="1.306359"
                                 z3="0.508255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.083826"
                                 y3="-1.904413"
                                 z3="-1.072259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.963216"
                                 y3="2.0262"
                                 z3="0.457601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.304231"
                                 y3="0.494639"
                                 z3="1.948515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-10.002717"
                                 y3="-1.67003"
                                 z3="0.847901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.621371"
                                 y3="-1.497691"
                                 z3="-0.742276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="10.034599"
                                 y3="-0.030859"
                                 z3="1.161717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="9.756875"
                                 y3="-2.402169"
                                 z3="0.336454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a45" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a47" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                        </bondArray>
                        <formula concise="C20H21Cl4N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">484.05829999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21Cl4N5O2/c21-13-1-3-15(23)17(11-13)26-19(30)25-5-6-28-7-9-29(10-8-28)20(31)27-18-12-14(22)2-4-16(18)24/h1-4,11-12,25-27H,5-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,26,30,25,17,16,12,13,14,15,28,22,29,24,27,21,23,19,20,18,4,2,3,1,9,11,10,7,8,6,5/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,30.1,31.1/rA:52ClClClClO1O1NNNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s7;s8s12;s8s13;s7;s9s16;s5s8s10;s10;s6s9s11;s1s19;s19;s11;s2s22;s21;s24s25;s3s23;s23;s4s28;s27;s29s30;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s9;s10;s22;s11;s25;s26;s28;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2245036 0.0246499 0.0227942</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= 335 335 335 335 335 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 29890 NPrTT= 147863 LenC2= 18440 LenP2D= 54362.</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= 384 RedAO= T EigKep= 5.58D-04 NBF= 384</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 312 314 314 314 316 MxSgAt= 52 MxSgA2= 52.</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">-3036.69200311394</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3036.51408970776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.177913406172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.08648058986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.572390882098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.07246610988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014014479978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.24098972096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168523611074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.28858511210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047595391138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.29002556444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001440452342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.29038307381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000357509374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.29040988308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026809265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.29044448363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034600554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.29045195564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007472009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.29044845203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003503613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.29045436033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005908303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.29045458488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000224542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.29045459064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.29045459131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.29045459122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.29045459122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-3037.29045459</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">3.027490484389e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.391604159055e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.474544238483e+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=      465630 IEndB=      465630 NGot=   939524096 MDV=   939222947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939222947 LenY=   939075050</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">5.34521492e-01 2.61839507e+00 1.46820831e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">17 17 17 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003781032 0.046289350 0.018460024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002140865 -0.041941157 -0.018051240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008534198 0.044005576 0.022864867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009325079 -0.039330593 -0.021532231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007725380 -0.057246488 -0.032530862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025135850 -0.048212895 -0.036523302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003098854 -0.012125187 0.015901622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005538790 -0.010658753 0.013460222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003189688 -0.012825531 -0.005690881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003075408 0.003251030 -0.005526310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004265054 -0.001832007 -0.006129513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003937079 0.007201253 -0.006030552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002774252 0.008951926 -0.006690804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005673120 0.000189120 -0.013547557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006493363 0.009430952 -0.003846155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001591744 0.007617527 -0.008313457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009138694 0.002888671 -0.002753029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010039257 0.059200273 0.026034839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010466675 0.010506267 -0.003389991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026103332 0.055606468 0.037081030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001521045 -0.030584038 -0.013269282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007054450 -0.005339357 -0.010918624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008948476 0.012693145 0.001670846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001014122 0.023713800 0.012551383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004398765 0.001621005 0.004952844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005479644 -0.005425604 0.003280975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006838557 -0.029296817 -0.016019684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010696739 -0.003308234 -0.008268792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007933337 0.021939993 0.013698761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005934227 0.000445120 0.003582860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005566000 -0.006414794 0.000940272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001608336 -0.000165584 0.003676934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004577025 0.000663057 0.002126189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000705798 -0.001899369 -0.002685085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000964652 -0.004746051 0.000236175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000249001 0.006000575 0.007843018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001360847 -0.003412909 0.004362835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000968518 -0.005927984 0.005294287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003780377 0.000317425 -0.002147758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001817649 0.002061034 -0.003035027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001149271 -0.000681561 -0.001876540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002454150 0.003318720 0.009044701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001391708 -0.005787944 0.003353312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004565079 0.003685310 0.003750602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001775820 -0.006757896 0.000082182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003859486 0.004084475 0.006558383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000505140 -0.001844294 0.000283805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000274898 0.000825981 0.000752782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001798725 -0.001976574 0.001039251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006129928 0.002736216 0.005032944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000544032 0.000671628 0.000639624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001653664 -0.002174278 0.000219108</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059200273</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014928820</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32350355871</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32549957096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001996012254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32549911568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000455281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32550346096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004345277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32573557698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000232116020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32574169687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006119887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32573809960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003597266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32574380710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005707503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32574401019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32574401206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32574401225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32574401236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</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">-3037.32574401</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.026411467340e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.372130409349e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.377638432662e+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=      465630 IEndB=      465630 NGot=   939524096 MDV=   939222947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939222947 LenY=   939075050</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="384">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="384">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="384">-100.730539 -100.726024 -100.705708 -100.700823 -18.748752 -18.736472 -14.060187 -14.051133 -14.045038 -14.040220 -14.008916 -10.049094 -10.037569 -9.988761 -9.983860 -9.982684 -9.978618 -9.977368 -9.972097 -9.958558 -9.947273 -9.943724 -9.939172 -9.936722 -9.935125 -9.934256 -9.931474 -9.930395 -9.925374 -9.925190 -9.918835 -9.209466 -9.204949 -9.184718 -9.179841 -7.034885 -7.030329 -7.021835 -7.021194 -7.017344 -7.016697 -7.010581 -7.005682 -6.996746 -6.996300 -6.991878 -6.991440 -0.980132 -0.969869 -0.891501 -0.884257 -0.879606 -0.863265 -0.844037 -0.822546 -0.817035 -0.802664 -0.797461 -0.758127 -0.752979 -0.719711 -0.715909 -0.706314 -0.692288 -0.672401 -0.666162 -0.652575 -0.615692 -0.609603 -0.593316 -0.578731 -0.567050 -0.562037 -0.557167 -0.545364 -0.530371 -0.524987 -0.503790 -0.497546 -0.484758 -0.464234 -0.456626 -0.449628 -0.442380 -0.438877 -0.438500 -0.430791 -0.428402 -0.424840 -0.413617 -0.411428 -0.408176 -0.401555 -0.400718 -0.398132 -0.395430 -0.384574 -0.377959 -0.372762 -0.365118 -0.364228 -0.359880 -0.356310 -0.353718 -0.350380 -0.343004 -0.337441 -0.333916 -0.331425 -0.328121 -0.322948 -0.322641 -0.310624 -0.299806 -0.299287 -0.295198 -0.292609 -0.276480 -0.271381 -0.271361 -0.266641 -0.238732 -0.232472 -0.229440 -0.227164 -0.220505 -0.215051 -0.210415 -0.202760 -0.184037 -0.061973 -0.058358 -0.056028 -0.053031 -0.043341 -0.039240 -0.017993 -0.013245 -0.003255 0.004033 0.017944 0.044177 0.058117 0.068312 0.075334 0.083499 0.085220 0.087580 0.089505 0.093222 0.097057 0.109730 0.114439 0.116606 0.121232 0.126775 0.130146 0.137987 0.139505 0.142750 0.144492 0.149139 0.152004 0.158296 0.165295 0.167514 0.171264 0.175028 0.185644 0.186740 0.189052 0.192410 0.195501 0.197140 0.199596 0.202056 0.207185 0.208540 0.214481 0.216188 0.219031 0.225029 0.231047 0.248130 0.254413 0.269155 0.274217 0.280336 0.283304 0.286292 0.291887 0.297899 0.299708 0.303589 0.308038 0.313496 0.314397 0.323636 0.326010 0.326485 0.328186 0.332130 0.334851 0.338129 0.340918 0.342847 0.345531 0.349860 0.355212 0.363280 0.366994 0.369200 0.370087 0.374274 0.375749 0.382788 0.383559 0.386098 0.389867 0.392946 0.395122 0.397993 0.400278 0.402896 0.409985 0.423759 0.430388 0.432485 0.438770 0.442526 0.447785 0.453822 0.460931 0.472441 0.484529 0.486994 0.491253 0.494851 0.501221 0.508484 0.511047 0.514369 0.517403 0.524826 0.539900 0.546445 0.556334 0.582432 0.589201 0.596431 0.602531 0.611059 0.616162 0.621502 0.624369 0.636904 0.640604 0.644915 0.659363 0.677127 0.685948 0.687835 0.691323 0.695945 0.699357 0.701358 0.705399 0.719587 0.726149 0.736195 0.747552 0.754832 0.767765 0.775752 0.782651 0.800180 0.803399 0.811799 0.813872 0.829661 0.840756 0.844065 0.845115 0.854919 0.866426 0.872030 0.880330 0.889178 0.908423 0.931306 0.931777 0.934408 0.942848 0.952580 0.960514 0.967513 0.971576 0.991199 1.003106 1.009686 1.014897 1.024405 1.035358 1.039791 1.049983 1.065155 1.067276 1.083004 1.113480 1.120720 1.126660 1.129622 1.136970 1.143934 1.148654 1.174263 1.184899 1.187216 1.198932 1.206535 1.209307 1.229990 1.256141 1.288491 1.298751 1.335716 1.349595 1.393592 1.409493 1.430730 1.438332 1.478292 1.492317 1.497111 1.565379 1.715767 1.716538 5.851546 5.856133 5.872476 5.877258 5.886648 5.891714 5.900508 5.907211 5.909295 5.912976 5.914403 5.919296 8.795159 8.801440 8.841663 8.851879 22.243422 22.250194 22.381109 22.392872 22.476748 22.503643 22.509803 22.531892 22.551067 22.560893 22.566491 22.591555 22.626766 22.630509 22.635687 22.657846 22.665367 22.672581 22.756081 22.761442 31.454179 31.479981 31.500350 31.513932 31.525167 41.544554 41.558550 217.696916 217.703075 217.747296 217.757938</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="384">137.016882 137.016880 137.016876 137.016879 29.117567 29.117560 22.044765 22.044467 22.046100 22.046658 22.049286 15.959931 15.959846 15.956632 15.955441 15.956675 15.955429 15.956229 15.956215 15.957728 15.958276 15.957722 15.954973 15.957975 15.957289 15.954975 15.957361 15.954958 15.954961 15.953369 15.953329 21.398277 21.398290 21.398109 21.398099 20.479799 20.479851 20.496602 20.498130 20.496566 20.498109 20.478950 20.478963 20.497559 20.497717 20.497533 20.497692 2.319414 2.282530 2.138822 2.083773 1.824181 1.978751 1.935002 2.007326 2.014382 2.536267 2.542443 2.540379 2.538369 1.556440 1.538458 1.691390 1.693911 2.195683 2.264711 1.852780 1.696487 1.520983 1.614448 1.540746 1.598138 1.608665 1.648805 1.577202 1.510320 1.511277 1.385072 1.735313 1.615202 1.443481 1.479332 1.376018 1.279619 1.454667 1.365993 1.369980 1.345396 1.319327 1.437666 1.337834 1.463372 1.654380 1.525665 1.483487 1.868808 1.196359 1.284160 1.910867 1.959175 1.461082 1.647316 1.458526 1.649231 1.360671 1.840626 1.823152 1.387776 1.266863 1.691035 1.719445 1.435012 1.403615 2.347565 1.844651 2.358331 1.876183 1.860668 2.403771 1.829044 2.406508 1.988576 2.201592 1.938699 1.740817 2.408664 1.970697 1.706027 1.694224 1.678629 1.591771 1.691693 1.568323 1.694034 2.661382 2.653897 2.745306 2.749003 2.221673 2.189957 1.370423 1.557921 1.541527 1.317094 1.325701 1.880976 1.554410 1.563186 1.613962 1.775178 1.725626 1.607097 1.387543 1.359762 1.323498 1.339733 1.519510 1.392518 1.418440 1.299340 1.512841 1.505286 1.421213 1.692635 1.435333 1.415380 1.565200 1.670587 1.433136 1.773578 1.534223 1.271088 1.257832 1.310096 1.459033 1.620918 1.569036 1.518514 1.484335 1.725742 1.722886 1.581561 1.552052 1.335402 1.336264 1.402325 1.940737 1.587666 1.636071 1.263352 1.449416 1.792244 1.536711 1.625657 1.817573 1.702723 1.958112 1.619972 1.649827 1.517109 1.835959 1.716779 1.877293 1.758190 2.019383 2.182037 1.583236 1.619574 2.289042 1.948340 1.639018 1.709194 2.085852 1.701120 1.535910 1.565784 2.098330 1.925977 2.255204 2.268494 2.159793 2.237058 2.142526 2.177238 2.153738 2.017666 2.146104 1.976628 2.327462 2.166590 2.360926 2.168385 1.875188 2.119242 2.394776 2.351737 2.554131 2.011550 2.365792 2.697005 2.614031 2.801339 2.344683 2.433115 2.064695 2.109604 2.212901 2.283005 2.857071 2.868507 2.594095 2.644358 2.213393 2.480294 2.442922 3.183763 3.095307 2.529758 2.433807 2.803437 2.945185 2.976770 3.131397 2.790812 2.898777 2.759336 2.799027 2.527384 2.751110 2.763397 2.594026 2.821476 2.896167 2.566626 2.648833 2.873379 2.778586 2.853659 2.636150 2.677228 2.721282 2.747117 2.835915 2.864809 2.668912 2.794594 2.608342 2.969484 2.818913 2.922029 2.978368 2.942229 2.913630 2.860171 2.938767 2.947693 2.869658 2.843255 3.052082 3.069515 2.931966 2.947134 2.925389 2.805894 2.900287 2.738442 2.924628 2.789817 2.744756 2.928808 2.855233 2.799757 2.670345 2.756794 3.031662 2.872023 3.346855 3.160501 3.045051 3.113300 3.203020 3.102388 3.011682 3.046510 3.279607 3.087943 3.016917 3.273734 3.330527 3.473130 3.655284 3.896029 3.150954 3.966247 3.492151 5.075138 5.015193 16.517398 16.517447 16.518808 16.518947 16.579406 16.580444 16.517446 16.517912 16.577944 16.515999 16.578495 16.515024 34.860229 34.859435 34.879033 34.881058 57.408250 57.408390 57.394859 57.394564 57.403761 57.406199 57.406256 57.411945 57.411901 57.407297 57.407405 57.377395 57.385082 57.393155 57.394323 57.389826 57.397906 57.397999 57.383687 57.383683 80.071986 80.071830 80.073326 80.072279 80.072823 105.845665 105.845003 561.921156 561.921318 561.980126 561.988342</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.026411467340D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT22463.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-24T11:58:51.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="384">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="384">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  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>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="384">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="384">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="384">0.74383 1.22402 0.97474 1.01000 1.08589 0.93653 1.80124 1.78767 1.79858 0.22746 0.22868 0.22800 0.90312 0.72900 0.86625 0.93882 0.69054 0.90101 0.74383 1.22402 0.97465 1.01025 1.08859 0.92941 1.80174 1.78716 1.79861 0.22741 0.22868 0.22796 0.91030 0.72325 0.86712 0.93866 0.67404 0.89827 0.74383 1.22402 0.97473 1.01004 1.08631 0.93611 1.80212 1.78482 1.80055 0.22735 0.22877 0.22795 0.91478 0.69413 0.89031 0.95383 0.63064 0.93915 0.74383 1.22402 0.97467 1.01022 1.08897 0.92939 1.80310 1.78411 1.80027 0.22725 0.22880 0.22795 0.92821 0.68572 0.88702 0.96340 0.60899 0.93422 1.13249 0.85923 0.96809 0.86586 1.27938 1.03553 1.07490 0.44863 0.28836 0.35671 1.13250 0.85922 0.97027 0.85963 1.24784 1.07240 1.06819 0.41670 0.28187 0.38071 1.15938 0.83092 0.82851 0.75001 0.89665 1.07810 1.04127 0.06276 0.22709 0.21477 1.15915 0.83116 0.81445 0.69351 0.98019 1.03757 1.07041 0.16250 0.16996 0.25536 1.15911 0.83124 0.81758 0.70988 0.97890 0.98471 1.15797 0.18532 0.14989 0.43321 1.15906 0.83120 0.81544 0.74883 0.98020 1.04167 1.11905 0.18898 0.24725 0.36564 1.15907 0.83121 0.81679 0.74164 0.97749 1.00137 1.15940 0.16625 0.19887 0.43732 1.17432 0.81418 0.73218 0.63173 0.90890 0.82534 0.90377 0.09092 0.10728 0.16877 1.17434 0.81419 0.73279 0.62619 0.82910 0.94507 0.85708 0.03992 0.20224 0.12716 1.17428 0.81418 0.73125 0.64187 0.81304 0.97674 0.85694 0.03350 0.20863 0.12260 1.17430 0.81419 0.73144 0.64688 0.91100 0.83924 0.89031 0.10454 0.13601 0.14737 1.17436 0.81419 0.73604 0.61729 0.79862 0.94301 0.88528 0.02082 0.20552 0.12471 1.17433 0.81420 0.73434 0.63171 0.75479 0.96550 0.91159 0.03058 0.23694 0.14076 1.17446 0.81442 0.78981 0.12561 0.84183 0.84297 0.81578 0.11895 0.06507 0.11805 1.17436 0.81407 0.76605 0.26532 0.82681 0.89422 0.85753 -0.07964 -0.13835 -0.01724 1.17447 0.81441 0.79217 0.12016 0.84001 0.85908 0.79664 0.12857 0.04671 0.14278 1.17443 0.81392 0.73557 0.73755 0.93135 0.76052 0.85663 0.17405 0.04966 0.16575 1.17431 0.81403 0.75011 0.54633 0.91423 0.86700 0.85677 0.01013 0.10504 0.21514 1.17436 0.81407 0.76609 0.26387 0.85251 0.88900 0.83786 -0.18076 -0.15660 0.10005 1.17450 0.81393 0.74785 0.67319 0.92794 0.77214 0.83373 -0.00784 0.02653 0.14098 1.17438 0.81410 0.75553 0.51030 0.89359 0.88275 0.84161 0.04324 0.08768 0.19948 1.17435 0.81413 0.75124 0.52495 0.92344 0.87181 0.82911 0.15647 0.08422 0.13438 1.17442 0.81393 0.73530 0.73684 0.93335 0.74955 0.86708 0.13410 0.03140 0.22318 1.17431 0.81404 0.74966 0.54643 0.95321 0.86945 0.81639 0.11879 0.00115 0.21614 1.17449 0.81393 0.74806 0.67148 0.94155 0.77014 0.82256 -0.00950 -0.03361 0.20435 1.17438 0.81410 0.75576 0.51081 0.92010 0.89569 0.80168 0.11056 0.00326 0.21343 1.17435 0.81413 0.75147 0.52524 0.90992 0.90711 0.80685 0.08448 0.09765 0.19015 0.50950 0.28283 0.51531 0.26003 0.51523 0.27009 0.50933 0.30052 0.50496 0.23020 0.51181 0.26645 0.51064 0.25803 0.51846 0.28452 0.51642 0.28930 0.51107 0.26142 0.51043 0.23418 0.51332 0.25096 0.49752 0.20995 0.49051 0.20343 0.49659 0.16035 0.48933 0.21325 0.51062 0.23165 0.51048 0.22747 0.49745 0.16375 0.51042 0.23048 0.51026 0.22649</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl Cl Cl Cl O O N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">-0.075386 -0.053946 -0.069407 -0.050149 -0.309175 -0.289315 -0.089458 -0.174260 -0.407809 -0.497308 -0.489404 -0.357378 -0.348075 -0.373035 -0.395276 -0.319823 -0.394735 0.293064 0.636868 0.284992 -0.399414 -0.253107 0.639557 -0.102937 -0.202670 -0.264111 -0.399158 -0.259572 -0.103463 -0.199759 -0.261363 0.207664 0.224662 0.214684 0.190153 0.264837 0.221741 0.231330 0.197017 0.194278 0.227508 0.255394 0.235725 0.292524 0.306066 0.343059 0.297423 0.257736 0.262052 0.338806 0.259103 0.263248</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.05561911e+00 3.00732823e+00 1.51177989e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6831 7.6439 3.8426</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.9662</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-211.4146 -210.5500 -214.7214</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8685 -4.8464 -2.8453</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.8141 1.6786 -2.4927 -0.8685 -4.8464 -2.8453</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">163.6389 91.7997 -13.7506 48.7534 135.0145 184.6318 -4.4804 15.9110 12.0627 10.7095</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-46147.7387 -4395.6129 -1323.8308 -1127.0699 -358.3785 -360.7027 -509.4677 75.5341 -541.5203 -9618.3291 -8822.1448 -963.7143 -456.6938 49.3618 -167.5290</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-3037.325744</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.856E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.509E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.6052514,1.2480251,-1.8532765,-0.6457051,-3.6032162,-2.1154286</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H21Cl4N5O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0556191 3.0073282 1.5117799</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-6.85202802"
                        y3="2.04768759"
                        z3="1.86945183">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002382 -0.000000027 0.000006166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000744 0.000005311 -0.000006119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000028 0.000003597 0.000005491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000582 0.000000247 -0.000007730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006133 0.000006183 -0.000002897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001852 0.000002833 -0.000000197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000473 0.000017998 -0.000014097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007072 0.000005635 -0.000005616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001035 -0.000012860 0.000005788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014385 -0.000005217 -0.000001166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002963 -0.000002190 -0.000002276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001089 -0.000018138 0.000001422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010750 -0.000005761 0.000018771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001016 0.000002589 0.000002991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000082 -0.000003355 0.000004698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008537 -0.000007689 0.000007929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004001 0.000005601 0.000003705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000014256 0.000002492 0.000001990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006403 0.000005806 -0.000000750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002931 0.000005141 0.000000030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007355 -0.000011723 -0.000005993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002878 -0.000007258 -0.000001862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002665 0.000010192 0.000002719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002654 0.000004538 -0.000001758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004092 0.000004329 0.000002026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000049 -0.000005081 -0.000006861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002342 -0.000020314 -0.000002264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001402 -0.000005267 -0.000007954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001907 0.000008898 -0.000000919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000951 0.000006386 0.000000754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003491 -0.000008274 -0.000006924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001456 0.000004594 -0.000003785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000466 0.000005786 -0.000001938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003914 -0.000003241 0.000003561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001911 -0.000000225 -0.000002022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000328 0.000002287 -0.000001903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001493 0.000005312 0.000000714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001264 0.000003592 0.000003826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002030 -0.000003360 0.000004076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000161 0.000000142 0.000002895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000002497 0.000000105 0.000002737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000005517 0.000001372 0.000002500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000005554 0.000003284 0.000005315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000002075 -0.000000797 0.000002111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000000324 0.000002652 0.000004568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000000165 0.000003731 -0.000005688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000000149 -0.000001478 0.000005505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000000456 -0.000003908 -0.000000109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000000941 -0.000000824 -0.000003811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000001988 0.000000044 -0.000001987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000000073 -0.000003618 -0.000000644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000001116 -0.000000072 -0.000005016</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-8.5665947"
                        y3="-3.45673032"
                        z3="-0.9661008"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="8.22891149"
                        y3="2.24218621"
                        z3="1.27723625"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="7.4584131"
                        y3="-3.77374193"
                        z3="-0.83997055"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.15889368"
                        y3="-1.11269018"
                        z3="-1.4876948"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.95391032"
                        y3="-0.14950641"
                        z3="-0.90244917"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.16856336"
                        y3="1.51459957"
                        z3="-0.17142102"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.87174126"
                        y3="0.66371371"
                        z3="-0.68565928"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.59526334"
                        y3="2.06633715"
                        z3="-0.26901053"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-5.12137341"
                        y3="0.41324522"
                        z3="0.02468269"/>
                  <atom elementType="N"
                        id="a11"
                        x3="5.69830118"
                        y3="1.10405969"
                        z3="0.09748562"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.43227945"
                        y3="0.24822217"
                        z3="-0.90541493"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.22829372"
                        y3="1.74052505"
                        z3="0.83548781"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.78236012"
                        y3="0.33385054"
                        z3="-1.63397354"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.60802858"
                        y3="1.85435707"
                        z3="0.14737039"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.20721159"
                        y3="1.60417999"
                        z3="0.36972286"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.19970553"
                        y3="2.05590716"
                        z3="-0.73212725"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.05547101"
                        y3="-0.07597583"
                        z3="-0.75984043"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.38655789"
                        y3="-0.17808216"
                        z3="0.20410089"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.38639657"
                        y3="0.92712866"
                        z3="-0.39112578"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.33174263"
                        y3="0.47017459"
                        z3="1.05137235"/>
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                        id="a22"
                        x3="-6.78990116"
                        y3="-1.39638887"
                        z3="-0.41328447"/>
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                        id="a23"
                        x3="6.73110097"
                        y3="0.14721085"
                        z3="0.13694709"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-8.07704939"
                        y3="-1.89584404"
                        z3="-0.16139425"/>
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                        id="a25"
                        x3="-8.61489182"
                        y3="-0.04107127"
                        z3="1.29033546"/>
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                        id="a26"
                        x3="-9.00825614"
                        y3="-1.25195849"
                        z3="0.67603738"/>
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                        id="a27"
                        x3="7.99822316"
                        y3="0.52246836"
                        z3="0.66854944"/>
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                        id="a28"
                        x3="6.58279311"
                        y3="-1.19041105"
                        z3="-0.32718383"/>
                  <atom elementType="C"
                        id="a29"
                        x3="7.67555622"
                        y3="-2.06708387"
                        z3="-0.24000886"/>
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                        id="a30"
                        x3="9.08016624"
                        y3="-0.36559334"
                        z3="0.74657289"/>
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                        id="a31"
                        x3="8.92746655"
                        y3="-1.69303028"
                        z3="0.28542462"/>
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                        id="a32"
                        x3="-0.43969941"
                        y3="-0.62631928"
                        z3="-0.20883233"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.36622135"
                        y3="0.07703031"
                        z3="-1.64749236"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.02299558"
                        y3="2.68576012"
                        z3="1.37114882"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.27308133"
                        y3="0.91522663"
                        z3="1.59099737"/>
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                        id="a36"
                        x3="-2.03741475"
                        y3="-0.62405642"
                        z3="-2.11331241"/>
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                        id="a37"
                        x3="-1.724659"
                        y3="1.1224852"
                        z3="-2.41173366"/>
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                        id="a38"
                        x3="-2.6180055"
                        y3="2.76656079"
                        z3="-0.48440362"/>
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                        id="a39"
                        x3="-3.36555846"
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                        z3="0.94113449"/>
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                        id="a40"
                        x3="1.21469061"
                        y3="2.34742627"
                        z3="1.19008937"/>
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                        id="a41"
                        x3="1.56180775"
                        y3="0.63619333"
                        z3="0.79585619"/>
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                        id="a42"
                        x3="2.14362637"
                        y3="1.36466721"
                        z3="-1.58943469"/>
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                        id="a43"
                        x3="1.92231584"
                        y3="3.06401174"
                        z3="-1.08642433"/>
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                        id="a44"
                        x3="3.95138135"
                        y3="2.90553077"
                        z3="0.18978418"/>
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                        id="a45"
                        x3="-5.00741184"
                        y3="1.30635876"
                        z3="0.50825502"/>
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                        id="a46"
                        x3="-6.08382573"
                        y3="-1.9044133"
                        z3="-1.07225856"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.9632162"
                        y3="2.02620046"
                        z3="0.4576007"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-9.3042308"
                        y3="0.49463895"
                        z3="1.94851499"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-10.0027174"
                        y3="-1.67003021"
                        z3="0.84790074"/>
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                        id="a50"
                        x3="5.62137098"
                        y3="-1.49769087"
                        z3="-0.74227649"/>
                  <atom elementType="H"
                        id="a51"
                        x3="10.03459889"
                        y3="-0.03085864"
                        z3="1.16171738"/>
                  <atom elementType="H"
                        id="a52"
                        x3="9.75687544"
                        y3="-2.40216886"
                        z3="0.33645414"/>
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               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">484.05829999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H21Cl4N5O2/c21-13-1-3-15(23)17(11-13)26-19(30)25-5-6-28-7-9-29(10-8-28)20(31)27-18-12-14(22)2-4-16(18)24/h1-4,11-12,25-27H,5-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,26,30,25,17,16,12,13,14,15,28,22,29,24,27,21,23,19,20,18,4,2,3,1,9,11,10,7,8,6,5/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,30.1,31.1/rA:52ClClClClO1O1NNNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s7;s8s12;s8s13;s7;s9s16;s5s8s10;s10;s6s9s11;s1s19;s19;s11;s2s22;s21;s24s25;s3s23;s23;s4s28;s27;s29s30;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s9;s10;s22;s11;s25;s26;s28;s30;s31;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244513</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Jan-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">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H21Cl4N5O2)]</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="-6.85203"
                        y3="2.04769"
                        z3="1.86945"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-8.56659"
                        y3="-3.45673"
                        z3="-0.9661"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="8.22891"
                        y3="2.24219"
                        z3="1.27724"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="7.45841"
                        y3="-3.77374"
                        z3="-0.83997"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.15889"
                        y3="-1.11269"
                        z3="-1.4877"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.95391"
                        y3="-0.14951"
                        z3="-0.90245"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.16856"
                        y3="1.5146"
                        z3="-0.17142"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.87174"
                        y3="0.66371"
                        z3="-0.68566"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.59526"
                        y3="2.06634"
                        z3="-0.26901"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-5.12137"
                        y3="0.41325"
                        z3="0.02468"/>
                  <atom elementType="N"
                        id="a11"
                        x3="5.6983"
                        y3="1.10406"
                        z3="0.09749"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.43228"
                        y3="0.24822"
                        z3="-0.90542"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.22829"
                        y3="1.74053"
                        z3="0.83549"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.78236"
                        y3="0.33385"
                        z3="-1.63397"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.60803"
                        y3="1.85436"
                        z3="0.14737"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.20721"
                        y3="1.60418"
                        z3="0.36972"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.19971"
                        y3="2.05591"
                        z3="-0.73213"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.05547"
                        y3="-0.07598"
                        z3="-0.75984"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.38656"
                        y3="-0.17808"
                        z3="0.2041"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.3864"
                        y3="0.92713"
                        z3="-0.39113"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.33174"
                        y3="0.47018"
                        z3="1.05137"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.7899"
                        y3="-1.39639"
                        z3="-0.41328"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.7311"
                        y3="0.14721"
                        z3="0.13695"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-8.07705"
                        y3="-1.89584"
                        z3="-0.16139"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-8.61489"
                        y3="-0.04107"
                        z3="1.29034"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-9.00826"
                        y3="-1.25196"
                        z3="0.67604"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.99822"
                        y3="0.52247"
                        z3="0.66855"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.58279"
                        y3="-1.19041"
                        z3="-0.32718"/>
                  <atom elementType="C"
                        id="a29"
                        x3="7.67556"
                        y3="-2.06708"
                        z3="-0.24001"/>
                  <atom elementType="C"
                        id="a30"
                        x3="9.08017"
                        y3="-0.36559"
                        z3="0.74657"/>
                  <atom elementType="C"
                        id="a31"
                        x3="8.92747"
                        y3="-1.69303"
                        z3="0.28543"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.4397"
                        y3="-0.62632"
                        z3="-0.20883"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.36622"
                        y3="0.07703"
                        z3="-1.64749"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.0230"
                        y3="2.68576"
                        z3="1.37115"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.27308"
                        y3="0.91523"
                        z3="1.5910"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.03742"
                        y3="-0.62406"
                        z3="-2.11331"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.72466"
                        y3="1.12248"
                        z3="-2.41173"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.61801"
                        y3="2.76656"
                        z3="-0.4844"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.36556"
                        y3="1.9700"
                        z3="0.94113"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.21469"
                        y3="2.34743"
                        z3="1.19009"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.56181"
                        y3="0.63619"
                        z3="0.79586"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.14363"
                        y3="1.36467"
                        z3="-1.58944"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.92232"
                        y3="3.06401"
                        z3="-1.08642"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.95138"
                        y3="2.90553"
                        z3="0.18978"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.00741"
                        y3="1.30636"
                        z3="0.50826"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.08383"
                        y3="-1.90441"
                        z3="-1.07226"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.96322"
                        y3="2.0262"
                        z3="0.4576"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-9.30423"
                        y3="0.49464"
                        z3="1.94852"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-10.00272"
                        y3="-1.67003"
                        z3="0.8479"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.62137"
                        y3="-1.49769"
                        z3="-0.74228"/>
                  <atom elementType="H"
                        id="a51"
                        x3="10.0346"
                        y3="-0.03086"
                        z3="1.16172"/>
                  <atom elementType="H"
                        id="a52"
                        x3="9.75688"
                        y3="-2.40217"
                        z3="0.33645"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
               </bondArray>
               <formula concise="C20H21Cl4N5O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">484.05829999999975</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/C20H21Cl4N5O2/c21-13-1-3-15(23)17(11-13)26-19(30)25-5-6-28-7-9-29(10-8-28)20(31)27-18-12-14(22)2-4-16(18)24/h1-4,11-12,25-27H,5-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,26,30,25,17,16,12,13,14,15,28,22,29,24,27,21,23,19,20,18,4,2,3,1,9,11,10,7,8,6,5/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,30.1,31.1/rA:52ClClClClO1O1NNNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s7;s8s12;s8s13;s7;s9s16;s5s8s10;s10;s6s9s11;s1s19;s19;s11;s2s22;s21;s24s25;s3s23;s23;s4s28;s27;s29s30;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s9;s10;s22;s11;s25;s26;s28;s30;s31;/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-1465.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=000244513-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">000244513</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 35 35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 3 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000109 0.000035 0.104988 0.023928</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.429516e-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">3279.9284625502</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">876</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">130</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">C20H21Cl4N5O2</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="-6.815769"
                                 y3="-2.675702"
                                 z3="-1.082183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-8.641498"
                                 y3="3.394984"
                                 z3="-0.0371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="8.267411"
                                 y3="-2.382016"
                                 z3="-0.597725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="7.372461"
                                 y3="3.976287"
                                 z3="-0.401086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.182589"
                                 y3="1.408191"
                                 z3="1.131316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.947555"
                                 y3="0.473731"
                                 z3="0.791665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.139856"
                                 y3="-1.415211"
                                 z3="0.638686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.859426"
                                 y3="-0.502054"
                                 z3="0.895003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.635303"
                                 y3="-1.836465"
                                 z3="0.864618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.115903"
                                 y3="-0.523957"
                                 z3="0.162884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="5.715966"
                                 y3="-0.98959"
                                 z3="0.203777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.428953"
                                 y3="0.008846"
                                 z3="0.95569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.1972"
                                 y3="-1.957417"
                                 z3="-0.242207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.774854"
                                 y3="0.121934"
                                 z3="1.688227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.572247"
                                 y3="-1.884071"
                                 z3="0.460643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.236047"
                                 y3="-1.637719"
                                 z3="0.137687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.241125"
                                 y3="-1.713453"
                                 z3="1.315506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.058709"
                                 y3="0.201576"
                                 z3="0.75187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.394101"
                                 y3="-0.040328"
                                 z3="-0.176033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.401881"
                                 y3="-0.698579"
                                 z3="0.627606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.32733"
                                 y3="-0.934018"
                                 z3="-0.777599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.82207"
                                 y3="1.299735"
                                 z3="0.045765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.727663"
                                 y3="-0.069714"
                                 z3="-0.133995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.120432"
                                 y3="1.673396"
                                 z3="-0.334085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-8.621914"
                                 y3="-0.545118"
                                 z3="-1.148752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-9.039754"
                                 y3="0.787137"
                                 z3="-0.927732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.001159"
                                 y3="-0.563582"
                                 z3="-0.538121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.551659"
                                 y3="1.342478"
                                 z3="-0.096795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.624912"
                                 y3="2.172675"
                                 z3="-0.456221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="9.063373"
                                 y3="0.280029"
                                 z3="-0.892189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="8.883192"
                                 y3="1.681526"
                                 z3="-0.854696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.457248"
                                 y3="0.6300"
                                 z3="0.026457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.367682"
                                 y3="0.413257"
                                 z3="1.60331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.972925"
                                 y3="-3.01647"
                                 z3="-0.467278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.261947"
                                 y3="-1.401816"
                                 z3="-1.212275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.049303"
                                 y3="1.174954"
                                 z3="1.856247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.69793"
                                 y3="-0.391726"
                                 z3="2.668237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.560706"
                                 y3="-2.561139"
                                 z3="1.339733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.329267"
                                 y3="-2.250464"
                                 z3="-0.253472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.257388"
                                 y3="-2.594823"
                                 z3="-0.41816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.568398"
                                 y3="-0.83819"
                                 z3="-0.565607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.172424"
                                 y3="-0.79562"
                                 z3="1.922794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.986634"
                                 y3="-2.571494"
                                 z3="1.961839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.008273"
                                 y3="-2.768165"
                                 z3="0.679176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.983931"
                                 y3="-1.519346"
                                 z3="-0.027554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.12537"
                                 y3="1.99789"
                                 z3="0.512742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.999825"
                                 y3="-1.972114"
                                 z3="0.138385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.30128"
                                 y3="-1.26907"
                                 z3="-1.606715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-10.043515"
                                 y3="1.113404"
                                 z3="-1.209314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.584944"
                                 y3="1.74225"
                                 z3="0.214168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="10.023696"
                                 y3="-0.146048"
                                 z3="-1.194796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="9.696885"
                                 y3="2.357912"
                                 z3="-1.126368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a45" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a47" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                        </bondArray>
                        <formula concise="C20H21Cl4N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">484.05829999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21Cl4N5O2/c21-13-1-3-15(23)17(11-13)26-19(30)25-5-6-28-7-9-29(10-8-28)20(31)27-18-12-14(22)2-4-16(18)24/h1-4,11-12,25-27H,5-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,26,30,25,17,16,12,13,14,15,28,22,29,24,27,21,23,19,20,18,4,2,3,1,9,11,10,7,8,6,5/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,30.1,31.1/rA:52ClClClClO1O1NNNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s7;s8s12;s8s13;s7;s9s16;s5s8s10;s10;s6s9s11;s1s19;s19;s11;s2s22;s21;s24s25;s3s23;s23;s4s28;s27;s29s30;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s9;s10;s22;s11;s25;s26;s28;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2245036 0.0246499 0.0227942</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= 29890 NPrTT= 147863 LenC2= 18440 LenP2D= 54362.</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= 384 RedAO= T EigKep= 5.58D-04 NBF= 384</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384</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= 314 314 314 315 316 MxSgAt= 52 MxSgA2= 52.</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">-3036.73824240206</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3035.72707891777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.011163484294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3036.81553139353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.088452475764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.23628914358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.420757750046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.27484408099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038554937415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32134237508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046498294083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32505820211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003715827033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32561950448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000561302373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32576384524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144340755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32577976600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015920763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32577493086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004835139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32576869841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006232453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32578133563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012637220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32578476187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003426245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32578548201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000720137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32578550380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32578550469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32578550476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3037.32578550476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-3037.32578550</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">3.026411312547e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.372130417627e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.377638615667e+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=      466258 IEndB=      466258 NGot=   939524096 MDV=   939222319</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939222319 LenY=   939074422</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11</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= 939523188 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= 500000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 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 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 3.30D-14 1.00D-09 XBig12= 6.74D+02 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 3.30D-14 1.00D-09 XBig12= 1.85D+02 2.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 3.30D-14 1.00D-09 XBig12= 1.11D+00 1.40D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 3.30D-14 1.00D-09 XBig12= 1.48D-03 4.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">124 vectors produced by pass 4 Test12= 3.30D-14 1.00D-09 XBig12= 6.20D-07 5.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 3.30D-14 1.00D-09 XBig12= 8.13D-11 1.48D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.30D-14 1.00D-09 XBig12= 1.87D-14 2.24D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 771 with 159 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 316.18 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">432.260 -18.435 351.574 2.542 14.983 164.703</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">619.125 -45.085 710.743 2.379 45.439 274.406</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">PT8460.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-24T12:34:26.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="130">-100.73054 -100.72602 -100.70571 -100.70082 -18.74874 -18.73646 -14.06019 -14.05112 -14.04504 -14.04020 -14.00893 -10.04909 -10.03756 -9.98877 -9.98387 -9.98268 -9.97862 -9.97737 -9.97210 -9.95856 -9.94727 -9.94373 -9.93918 -9.93672 -9.93512 -9.93426 -9.93148 -9.93040 -9.92538 -9.92520 -9.91884 -9.20947 -9.20495 -9.18472 -9.17984 -7.03489 -7.03033 -7.02184 -7.02119 -7.01735 -7.01670 -7.01058 -7.00568 -6.99675 -6.99630 -6.99187 -6.99144 -0.98013 -0.96986 -0.89150 -0.88426 -0.87961 -0.86326 -0.84403 -0.82255 -0.81704 -0.80267 -0.79746 -0.75813 -0.75298 -0.71971 -0.71591 -0.70631 -0.69229 -0.67240 -0.66616 -0.65257 -0.61569 -0.60960 -0.59331 -0.57873 -0.56705 -0.56204 -0.55717 -0.54536 -0.53037 -0.52499 -0.50379 -0.49755 -0.48476 -0.46423 -0.45663 -0.44963 -0.44238 -0.43888 -0.43850 -0.43079 -0.42840 -0.42484 -0.41362 -0.41143 -0.40817 -0.40155 -0.40072 -0.39813 -0.39543 -0.38457 -0.37796 -0.37276 -0.36512 -0.36422 -0.35988 -0.35631 -0.35372 -0.35038 -0.34301 -0.33744 -0.33391 -0.33142 -0.32812 -0.32295 -0.32264 -0.31062 -0.29981 -0.29929 -0.29520 -0.29261 -0.27648 -0.27138 -0.27136 -0.26664 -0.23873 -0.23246 -0.22944 -0.22716 -0.22050 -0.21504 -0.21042 -0.20275 -0.18404</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.06198 -0.05836 -0.05603 -0.05303 -0.04334 -0.03924 -0.01799 -0.01324 -0.00325 0.00404 0.01794 0.04418 0.05811 0.06833 0.07534 0.08350 0.08522 0.08758 0.08951 0.09322 0.09706 0.10972 0.11443 0.11661 0.12125 0.12677 0.13014 0.13799 0.13951 0.14275 0.14449 0.14913 0.15201 0.15830 0.16530 0.16752 0.17126 0.17504 0.18564 0.18674 0.18905 0.19241 0.19551 0.19714 0.19959 0.20205 0.20718 0.20857 0.21447 0.21620 0.21903 0.22503 0.23103 0.24812 0.25441 0.26918 0.27422 0.28032 0.28330 0.28628 0.29189 0.29789 0.29971 0.30360 0.30800 0.31349 0.31438 0.32363 0.32601 0.32648 0.32819 0.33213 0.33485 0.33812 0.34091 0.34283 0.34553 0.34985 0.35521 0.36329 0.36699 0.36919 0.37009 0.37426 0.37575 0.38279 0.38355 0.38606 0.38986 0.39292 0.39512 0.39797 0.40027 0.40289 0.40997 0.42375 0.43038 0.43246 0.43878 0.44253 0.44779 0.45382 0.46096 0.47242 0.48454 0.48702 0.49128 0.49485 0.50123 0.50850 0.51105 0.51437 0.51741 0.52482 0.53989 0.54646 0.55633 0.58242 0.58920 0.59643 0.60254 0.61103 0.61615 0.62150 0.62438 0.63690 0.64059 0.64492 0.65936 0.67713 0.68595 0.68783 0.69130 0.69597 0.69937 0.70136 0.70540 0.71959 0.72616 0.73620 0.74755 0.75486 0.76775 0.77574 0.78266 0.80019 0.80339 0.81181 0.81387 0.82965 0.84074 0.84405 0.84510 0.85491 0.86643 0.87202 0.88033 0.88917 0.90844 0.93130 0.93178 0.93441 0.94285 0.95259 0.96052 0.96753 0.97158 0.99120 1.00309 1.00968 1.01490 1.02441 1.03536 1.03976 1.04997 1.06515 1.06727 1.08300 1.11348 1.12073 1.12665 1.12961 1.13696 1.14391 1.14864 1.17426 1.18488 1.18721 1.19893 1.20653 1.20930 1.23001 1.25614 1.28849 1.29875 1.33571 1.34960 1.39359 1.40948 1.43074 1.43832 1.47830 1.49233 1.49710 1.56538 1.71577 1.71653 5.85153 5.85613 5.87246 5.87725 5.88665 5.89171 5.90053 5.90719 5.90929 5.91300 5.91440 5.91927 8.79516 8.80143 8.84167 8.85187 22.24342 22.25019 22.38111 22.39288 22.47675 22.50364 22.50980 22.53189 22.55107 22.56089 22.56649 22.59155 22.62676 22.63050 22.63568 22.65784 22.66536 22.67258 22.75608 22.76144 31.45418 31.48000 31.50035 31.51394 31.52517 41.54457 41.55856 217.69692 217.70308 217.74729 217.75794</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl Cl Cl Cl O O N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.075377 -0.053909 -0.069369 -0.050121 -0.309142 -0.289374 -0.089452 -0.174408 -0.407716 -0.497157 -0.489442 -0.357188 -0.348164 -0.373199 -0.395248 -0.319766 -0.394841 0.293061 0.636724 0.284976 -0.399409 -0.253028 0.639626 -0.103013 -0.202622 -0.264070 -0.399160 -0.259618 -0.103538 -0.199692 -0.261366 0.207632 0.224638 0.214703 0.190192 0.264842 0.221792 0.231340 0.197034 0.194276 0.227502 0.255404 0.235754 0.292518 0.306037 0.343011 0.297429 0.257731 0.262054 0.338792 0.259084 0.263240</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl Cl Cl O O N N N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.075377 -0.053909 -0.069369 -0.050121 -0.309142 -0.289374 -0.089452 -0.174408 -0.115197 -0.191120 -0.192014 0.075082 0.056731 0.113435 0.033127 0.102012 0.096317 0.293061 0.636724 0.284976 -0.399409 0.089983 0.639626 -0.103013 0.055109 -0.002016 -0.399160 0.079174 -0.103538 0.059392 0.001874</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.11666412e+00 -3.30280561e+00 -5.36395755e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.32259772e+02 -1.84347501e+01 3.51573523e+02 2.54159026e+00 1.49826358e+01 1.64702983e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.0524 -1.3485 -0.0005 0.0013 0.0016 1.9421 6.0160 7.8644 10.6067</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">10.2506 17.2080 7.8972 6.0496 4.3121 6.9026 5.3821 6.2904 4.9743 8.1323 6.5335 8.1680 9.7149 7.6015 4.5395 6.3207 9.6975 4.5031 4.3321 4.3404 4.9163 4.1458 3.8202 2.8451 4.8848 5.2755 5.7759 9.2142 11.1731 4.9895 4.5740 3.0813 3.0074 2.1561 3.1081 2.5577 4.4576 5.1211 3.1993 3.0209 2.8821 5.4757 9.3418 7.9944 2.4805 3.6333 3.9628 4.8283 1.6623 5.1028 1.3209 2.8268 3.1738 9.1980 6.4401 6.2080 5.2589 4.8398 5.5386 3.5152 1.3238 1.3246 1.6070 4.3297 1.6579 6.3958 6.2733 1.3616 1.3362 1.3454 1.3519 2.8088 3.1948 3.2774 3.0436 6.8791 5.0783 2.7687 2.1267 2.3774 1.8589 1.8324 2.1464 2.6098 3.7924 1.3821 1.3969 2.5709 2.6798 1.7716 1.1540 1.9941 1.6872 1.6636 1.8270 1.7300 1.7068 1.7885 1.3881 1.3839 1.2062 1.3035 1.2564 1.3320 2.5727 2.9067 1.9385 1.5245 1.8468 1.7690 4.0452 3.9756 1.9282 1.2935 1.9637 1.3470 1.0864 1.1031 1.0979 1.0983 1.7577 2.7097 2.8302 5.2340 4.9038 7.1699 7.9553 4.6027 4.1983 1.0704 1.0706 1.0677 1.0654 1.0680 1.0920 1.0605 1.0896 1.0904 1.0958 1.1048 1.0942 1.0892 1.0892 1.0958 1.0954 1.0951 1.0952 1.0760 1.0749 1.0779</array>
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</module>
