<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000148127</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="1.0658"
                        y3="-4.3535"
                        z3="-0.5516"/>
                  <atom elementType="O" id="a2" x3="4.9797" y3="0.8701" z3="0.1932"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.9504"
                        y3="-0.9703"
                        z3="0.8852"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.1319"
                        y3="-0.9694"
                        z3="0.2194"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5943"
                        y3="0.2901"
                        z3="0.0942"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.3116"
                        y3="-2.2328"
                        z3="0.4430"/>
                  <atom elementType="C" id="a7" x3="0.8977" y3="0.4448" z3="0.1210"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5953"
                        y3="-1.2172"
                        z3="0.2010"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4545"
                        y3="1.4523"
                        z3="-0.0644"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5812"
                        y3="0.3752"
                        z3="-1.0673"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.5102"
                        y3="0.6492"
                        z3="1.3320"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.0967"
                        y3="-2.8946"
                        z3="-0.8707"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.2154"
                        y3="-1.4643"
                        z3="-1.0070"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.2917"
                        y3="-1.1937"
                        z3="1.3925"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.8312"
                        y3="1.8722"
                        z3="-1.3401"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.9033"
                        y3="2.1465"
                        z3="1.0590"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.9684"
                        y3="0.5196"
                        z3="-1.0428"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.8974"
                        y3="0.7936"
                        z3="1.3565"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.6264"
                        y3="0.7288"
                        z3="0.1691"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.5906"
                        y3="-1.6978"
                        z3="-1.0244"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.6667"
                        y3="-1.4273"
                        z3="1.3752"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.6566"
                        y3="2.9864"
                        z3="-1.4925"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.7288"
                        y3="3.2606"
                        z3="0.9068"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.3161"
                        y3="-1.6792"
                        z3="0.1666"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.1054"
                        y3="3.6804"
                        z3="-0.3690"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.7224"
                        y3="0.1849"
                        z3="-0.8143"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.0970"
                        y3="-0.1547"
                        z3="-0.2708"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.8858"
                        y3="-2.9457"
                        z3="1.0507"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.5794"
                        y3="-2.0165"
                        z3="1.0435"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.0762"
                        y3="0.2225"
                        z3="-2.0164"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.9508"
                        y3="0.6994"
                        z3="2.2614"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.6997"
                        y3="-2.2373"
                        z3="-1.4997"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.7774"
                        y3="-3.2109"
                        z3="-1.4471"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.6615"
                        y3="-1.4787"
                        z3="-1.9415"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.7956"
                        y3="-0.9995"
                        z3="2.3394"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.4913"
                        y3="1.3424"
                        z3="-2.2269"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.6202"
                        y3="1.8327"
                        z3="2.0609"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.4947"
                        y3="0.4904"
                        z3="-1.9922"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.4048"
                        y3="0.9556"
                        z3="2.3035"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.0964"
                        y3="-1.8931"
                        z3="-1.9654"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.2317"
                        y3="-1.4128"
                        z3="2.3026"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.9503"
                        y3="3.3130"
                        z3="-2.4857"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.0786"
                        y3="3.8008"
                        z3="1.7816"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.3868"
                        y3="-1.8607"
                        z3="0.1531"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.7483"
                        y3="4.5476"
                        z3="-0.4874"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.8175"
                        y3="0.8253"
                        z3="-1.6978"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.2339"
                        y3="-0.7595"
                        z3="-1.0870"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.6904"
                        y3="-0.6988"
                        z3="-1.0107"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.6387"
                        y3="0.7491"
                        z3="0.0253"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.4114"
                        y3="-0.4752"
                        z3="1.5257"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
               </bondArray>
               <formula concise="C 24 H 23 Cl 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">355.70859999999976</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/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,20,21,22,23,13,14,15,16,10,11,17,18,6,12,27,26,8,9,7,19,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:50ClOOC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s7;s7;s1s6;s8;s8;s9;s9;s10;s11;s2s17s18;s13;s14;s15;s16;s20s21;s22s23;s2;s3s26;s6;s6;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s3;/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-25363.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=000148127.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000148127</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">12 19 26 27 50 5 6 8 7 9 12 28 29 10 11 13 14 15 16 17 30 18 31 32 33 20 34 21 35 22 36 23 37 19 38 19 39 24 40 24 41 25 42 25 43 44 45 27 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.7803 1.3609 1.4269 1.4223 0.9726 1.3751 1.5228 1.4843 1.5002 1.4546 1.5266 1.0987 1.096 1.3726 1.3724 1.3802 1.3803 1.3949 1.3948 1.3949 1.0859 1.3949 1.0859 1.0915 1.0938 1.395 1.0864 1.3948 1.0865 1.395 1.0875 1.3949 1.0874 1.3948 1.0859 1.3948 1.0865 1.3947 1.086 1.395 1.0861 1.3947 1.086 1.3949 1.086 1.0861 1.086 1.5167 1.0953 1.0977 1.0934 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">19 27 5 5 6 4 4 7 4 4 4 12 12 28 5 5 10 4 4 13 5 5 15 7 7 17 7 7 18 1 1 1 6 6 32 8 8 20 8 8 21 9 9 22 9 9 23 10 10 19 11 11 19 2 2 17 13 13 24 14 14 24 15 15 25 16 16 25 20 20 21 22 22 23 2 2 2 27 27 46 3 3 3 26 26 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">26 50 6 8 8 7 9 9 12 28 29 28 29 29 10 11 11 13 14 14 15 16 16 17 30 30 18 31 31 6 32 33 32 33 33 20 34 34 21 35 35 22 36 36 23 37 37 19 38 38 19 39 39 17 18 18 24 40 40 24 41 41 25 42 42 25 43 43 21 44 44 23 45 45 27 46 47 46 47 47 26 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">117.0795 107.4853 124.2388 122.4931 113.2273 118.7907 120.6995 120.5097 112.1709 109.7549 110.7701 109.5391 109.8531 104.469 118.3285 118.3575 123.314 118.9269 118.9384 122.1346 119.9969 120.0094 119.9937 118.3429 122.1558 119.4984 118.3431 122.1536 119.5032 110.2797 107.2213 107.008 112.4957 111.4147 108.1779 118.9343 121.7473 119.3182 118.9344 121.6677 119.3978 120.0103 120.9793 119.0105 120.0038 120.9782 119.018 119.9958 117.6354 122.3467 119.9996 119.6804 120.3201 120.0061 119.9892 120.0047 119.9948 120.0023 120.0029 119.9943 120.0012 120.0045 119.9883 120.0095 120.0021 119.9956 119.9994 120.005 120.0075 119.999 119.9934 120.0083 120.0004 119.9913 109.0405 109.5089 110.9108 109.9547 107.4413 109.9547 109.0403 108.6968 107.7368 111.1488 111.1379 108.9878</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">26 26 19 19 19 50 50 50 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 4 28 28 28 29 29 29 5 5 11 11 5 5 10 10 4 4 14 14 4 4 13 13 5 5 16 16 5 5 15 15 7 7 30 30 7 7 31 31 8 8 34 34 8 8 35 35 9 9 36 36 9 9 37 37 10 10 38 38 11 11 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 2 2 2 46 46 46 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">19 19 26 26 26 27 27 27 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">17 18 27 46 47 26 48 49 7 9 7 9 12 28 29 12 28 29 13 14 13 14 10 11 10 11 15 16 15 16 1 32 33 1 32 33 1 32 33 17 30 17 30 18 31 18 31 20 34 20 34 21 35 21 35 22 36 22 36 23 37 23 37 19 38 19 38 19 39 19 39 24 40 24 40 24 41 24 41 25 42 25 42 25 43 25 43 2 18 2 18 2 17 2 17 21 44 21 44 20 44 20 44 23 45 23 45 22 45 22 45 3 48 49 3 48 49 3 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-30.0189 149.9996 -150.9644 88.6849 -32.846 -57.961 -179.2751 62.7633 2.6139 -177.5206 -179.8693 -0.0038 -90.1364 147.8524 33.0089 92.1426 -29.8685 -144.712 90.0078 -90.0238 -92.2259 87.7424 89.8893 -90.1336 -89.9764 90.0006 -89.8587 90.1074 90.0045 -90.0294 179.3963 59.7499 -61.9263 -58.4696 -178.116 60.2078 55.7362 -63.9102 174.4137 179.9716 0.5941 -0.0042 -179.3817 -179.9716 0.1292 0.0042 -179.895 179.9714 -0.1987 0.0041 179.834 -179.9647 -0.0389 0.0026 179.9284 179.9729 0.0171 0.0068 -179.949 -179.9659 -0.017 0.0002 179.9491 0.0015 -178.3269 179.396 1.0676 -0.0015 -179.9556 179.9004 -0.0537 -0.0013 179.9395 -179.8354 0.1054 -0.012 -179.9955 -179.9396 0.077 -0.0126 -179.9681 179.944 -0.0114 -0.0014 179.9709 -179.9513 0.021 -179.9805 0.001 -1.7335 178.248 179.9805 -0.001 -0.0657 179.9528 -0.008 179.9826 -179.9488 0.0418 0.0148 -179.9758 179.9983 0.0077 0.0114 -179.976 179.9669 -0.0205 -0.0044 179.983 -179.9767 0.0107 59.1235 178.9325 -59.4937 179.1997 -60.9914 60.5824 -61.1543 58.6547 -179.7715</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">268</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22578 NPrTT= 114161 LenC2= 18733 LenP2D= 57490.</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= 324 RedAO= T EigKep= 5.34D-04 NBF= 324</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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 17 out of a maximum of 268</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="144">0.00306 0.00463 0.00553 0.00582 0.00657 0.00990 0.01071 0.01391 0.01737 0.01844 0.01891 0.01937 0.02059 0.02113 0.02140 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02159 0.02159 0.02162 0.02165 0.02174 0.02178 0.02191 0.02206 0.02239 0.02266 0.02280 0.02292 0.02313 0.02348 0.02414 0.02512 0.04308 0.04474 0.04827 0.05254 0.05426 0.05693 0.05719 0.05924 0.05986 0.09271 0.10970 0.11560 0.12930 0.13164 0.13872 0.14966 0.15072 0.15839 0.15992 0.15995 0.15999 0.16000 0.16000 0.16000 0.16002 0.16009 0.16014 0.16024 0.16040 0.16062 0.16122 0.16222 0.19538 0.20519 0.21782 0.21993 0.22001 0.22010 0.22044 0.22131 0.22221 0.22385 0.22491 0.23225 0.23548 0.23841 0.24026 0.24819 0.24988 0.25194 0.25555 0.27051 0.29447 0.29947 0.30588 0.30889 0.31784 0.32403 0.33726 0.33970 0.34106 0.34236 0.34353 0.34398 0.34576 0.34603 0.34942 0.35109 0.35129 0.35175 0.35243 0.35274 0.35274 0.35276 0.35278 0.35280 0.35312 0.35354 0.35391 0.35433 0.36076 0.37223 0.40327 0.42160 0.42256 0.42378 0.42422 0.42620 0.43576 0.43931 0.45583 0.46276 0.46391 0.46476 0.46487 0.46500 0.46832 0.47156 0.48282 0.48612 0.49907 0.50002 0.50887 0.52852 0.53057 0.54765</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.49776100D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00109446 0.00000072</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000042 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="258">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</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">0.000062 0.000012 0.005684 0.001094</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">-1.571579e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">12 19 26 27 50 5 6 8 7 9 12 28 29 10 11 13 14 15 16 17 30 18 31 32 33 20 34 21 35 22 36 23 37 19 38 19 39 24 40 24 41 25 42 25 43 44 45 27 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.8977 1.4042 1.478 1.4635 0.9919 1.3867 1.5311 1.4999 1.4989 1.5029 1.5353 1.1077 1.1011 1.4192 1.4259 1.4243 1.4234 1.4227 1.4224 1.4121 1.0956 1.4043 1.0953 1.1002 1.0994 1.4099 1.0951 1.4121 1.0962 1.4116 1.096 1.4105 1.0949 1.4159 1.0938 1.4177 1.0944 1.4151 1.0958 1.414 1.0959 1.4145 1.0959 1.415 1.0958 1.0957 1.0958 1.5276 1.1094 1.108 1.103 1.1101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">19 27 5 5 6 4 4 7 4 4 4 12 12 28 5 5 10 4 4 13 5 5 15 7 7 17 7 7 18 1 1 1 6 6 32 8 8 20 8 8 21 9 9 22 9 9 23 10 10 19 11 11 19 2 2 17 13 13 24 14 14 24 15 15 25 16 16 25 20 20 21 22 22 23 2 2 2 27 27 46 3 3 3 26 26 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">26 50 6 8 8 7 9 9 12 28 29 28 29 29 10 11 11 13 14 14 15 16 16 17 30 30 18 31 31 6 32 33 32 33 33 20 34 34 21 35 35 22 36 36 23 37 37 19 38 38 19 39 39 17 18 18 24 40 40 24 41 41 25 42 42 25 43 43 21 44 44 23 45 45 27 46 47 46 47 47 26 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">118.2314 107.4853 122.1248 122.892 114.9828 122.5624 122.4998 114.8885 112.2607 109.1597 110.9564 107.6583 109.7883 106.8114 122.0161 120.4823 117.4601 120.532 121.5023 117.8833 120.3582 121.357 118.2195 121.9233 119.2787 118.7767 121.4631 119.1829 119.3524 110.0489 105.0388 105.1559 112.9031 112.7034 110.4241 121.1029 119.0354 119.8613 121.0821 119.8689 119.0374 120.948 119.1878 119.8639 120.8902 119.1931 119.9148 119.2952 119.4003 121.3028 119.9055 121.2547 118.8395 124.441 115.6223 119.9315 120.3262 119.6498 120.0237 120.2905 119.6618 120.0477 120.1915 119.7656 120.0423 120.3029 119.6863 120.0104 119.305 120.3691 120.3251 119.4291 120.2856 120.2831 105.3074 110.146 109.5445 111.3267 110.5917 109.8323 111.6237 105.6529 111.276 109.843 109.4284 108.9243</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="119">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">26 26 19 19 19 50 50 50 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 4 28 28 28 29 29 29 5 5 11 11 5 5 10 10 4 4 14 14 4 4 13 13 5 5 16 16 5 5 15 15 7 7 30 30 7 7 31 31 8 8 34 34 8 8 35 35 9 9 36 36 9 9 37 37 10 10 38 38 11 11 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 2 2 2 46 46 46 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">19 19 26 26 26 27 27 27 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">17 18 27 46 47 26 48 49 7 9 7 9 12 28 29 12 28 29 13 14 13 14 10 11 10 11 15 16 15 16 1 32 33 1 32 33 1 32 33 17 30 17 30 18 31 18 31 20 34 20 34 21 35 21 35 22 36 22 36 23 37 23 37 19 38 19 38 19 39 19 39 24 40 24 40 24 41 24 41 25 42 25 42 25 43 25 43 2 18 2 18 2 17 2 17 21 44 21 44 20 44 20 44 23 45 23 45 22 45 22 45 3 48 49 3 48 49 3 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">-2.1306 178.7016 -176.9483 62.9162 -57.9947 -54.7103 -174.0692 67.8605 11.559 -165.7566 -168.6949 13.9895 -117.2376 123.4737 6.0259 62.9976 -56.2911 -173.7389 47.2841 -136.0872 -132.9531 43.6756 51.2774 -131.1254 -131.2183 46.3789 -138.1274 44.8642 44.3665 -132.6419 -177.0708 65.9268 -60.0464 -56.9069 -173.9093 60.1175 59.0125 -57.9899 176.0369 178.9285 0.6263 1.2621 -177.0401 -179.3857 1.0778 -1.6817 178.7818 177.5565 -2.2145 0.8083 -178.9627 -177.9307 3.315 -1.2158 -179.9701 -178.7374 1.4699 -1.6366 178.5707 178.182 -1.3311 1.1116 -178.4015 -0.0577 -179.5882 178.2527 -1.2778 0.8945 -179.2974 -179.5697 0.2383 -0.0241 -179.8201 179.7451 -0.051 0.8423 -179.2112 179.6068 -0.4467 1.0281 -179.2587 -179.1805 0.5327 0.0231 -179.7165 179.5327 -0.2069 -179.9149 -0.7808 -0.3936 178.7404 179.5784 0.3704 -0.2343 -179.4423 -0.3779 179.9545 179.4174 -0.2502 -0.0263 179.6415 -179.9725 -0.3048 0.1418 179.6097 -179.5706 -0.1027 -0.6624 179.8697 179.0763 -0.3916 64.3103 -178.8429 -59.3121 -176.3365 -59.4897 60.0411 -53.9417 62.9051</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.0658"
                                 y3="-4.3535"
                                 z3="-0.5516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="4.9797" y3="0.8701" z3="0.1932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.9504"
                                 y3="-0.9703"
                                 z3="0.8852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.1319"
                                 y3="-0.9694"
                                 z3="0.2194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.5943"
                                 y3="0.2901"
                                 z3="0.0942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.3116"
                                 y3="-2.2328"
                                 z3="0.4430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.8977" y3="0.4448" z3="0.1210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.5953"
                                 y3="-1.2172"
                                 z3="0.2010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.4545"
                                 y3="1.4523"
                                 z3="-0.0644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.5812"
                                 y3="0.3752"
                                 z3="-1.0673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.5102"
                                 y3="0.6492"
                                 z3="1.3320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.0967"
                                 y3="-2.8946"
                                 z3="-0.8707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.2154"
                                 y3="-1.4643"
                                 z3="-1.0070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.2917"
                                 y3="-1.1937"
                                 z3="1.3925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.8312"
                                 y3="1.8722"
                                 z3="-1.3401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.9033"
                                 y3="2.1465"
                                 z3="1.0590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.9684"
                                 y3="0.5196"
                                 z3="-1.0428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.8974"
                                 y3="0.7936"
                                 z3="1.3565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.6264"
                                 y3="0.7288"
                                 z3="0.1691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.5906"
                                 y3="-1.6978"
                                 z3="-1.0244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.6667"
                                 y3="-1.4273"
                                 z3="1.3752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.6566"
                                 y3="2.9864"
                                 z3="-1.4925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.7288"
                                 y3="3.2606"
                                 z3="0.9068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.3161"
                                 y3="-1.6792"
                                 z3="0.1666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.1054"
                                 y3="3.6804"
                                 z3="-0.3690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.7224"
                                 y3="0.1849"
                                 z3="-0.8143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.0970"
                                 y3="-0.1547"
                                 z3="-0.2708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.8858"
                                 y3="-2.9457"
                                 z3="1.0507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.5794"
                                 y3="-2.0165"
                                 z3="1.0435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.0762"
                                 y3="0.2225"
                                 z3="-2.0164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.9508"
                                 y3="0.6994"
                                 z3="2.2614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.6997"
                                 y3="-2.2373"
                                 z3="-1.4997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.7774"
                                 y3="-3.2109"
                                 z3="-1.4471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.6615"
                                 y3="-1.4787"
                                 z3="-1.9415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.7956"
                                 y3="-0.9995"
                                 z3="2.3394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.4913"
                                 y3="1.3424"
                                 z3="-2.2269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.6202"
                                 y3="1.8327"
                                 z3="2.0609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.4947"
                                 y3="0.4904"
                                 z3="-1.9922">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.4048"
                                 y3="0.9556"
                                 z3="2.3035">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.0964"
                                 y3="-1.8931"
                                 z3="-1.9654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.2317"
                                 y3="-1.4128"
                                 z3="2.3026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.9503"
                                 y3="3.3130"
                                 z3="-2.4857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.0786"
                                 y3="3.8008"
                                 z3="1.7816">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.3868"
                                 y3="-1.8607"
                                 z3="0.1531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.7483"
                                 y3="4.5476"
                                 z3="-0.4874">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.8175"
                                 y3="0.8253"
                                 z3="-1.6978">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.2339"
                                 y3="-0.7595"
                                 z3="-1.0870">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.6904"
                                 y3="-0.6988"
                                 z3="-1.0107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.6387"
                                 y3="0.7491"
                                 z3="0.0253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.4114"
                                 y3="-0.4752"
                                 z3="1.5257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 23 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">355.70859999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,20,21,22,23,13,14,15,16,10,11,17,18,6,12,27,26,8,9,7,19,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:50ClOOC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s7;s7;s1s6;s8;s8;s9;s9;s10;s11;s2s17s18;s13;s14;s15;s16;s20s21;s22s23;s2;s3s26;s6;s6;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="324">0.74381 1.22407 0.97372 1.01172 1.08119 0.91666 1.79712 1.78966 1.80210 0.22785 0.22832 0.22758 0.85122 0.75771 0.91299 0.83404 0.67651 0.95788 1.13216 0.85954 0.93210 0.88736 1.02537 1.25127 1.21122 0.20107 0.42192 0.35190 1.13227 0.85957 0.94301 0.89060 1.26714 1.17535 1.02697 0.46097 0.42748 0.24728 1.17440 0.81380 0.74795 0.45308 0.89599 0.90075 0.77722 -0.11658 -0.06736 0.26288 1.17431 0.81374 0.74375 0.52094 0.90486 0.91889 0.78804 -0.08656 0.00233 0.30722 1.17423 0.81406 0.72182 0.68644 0.92986 0.88718 0.87554 0.16161 0.13948 0.10733 1.17426 0.81376 0.75189 0.41989 0.91064 0.80188 0.93639 -0.15845 0.19449 -0.24506 1.17428 0.81373 0.75432 0.43004 0.91814 0.78448 0.93780 -0.15997 0.19946 -0.23453 1.17428 0.81370 0.75465 0.44155 0.82748 0.87633 0.93437 0.05130 -0.01507 -0.24645 1.17432 0.81389 0.74972 0.54521 0.92851 0.77582 0.94285 0.08431 0.23938 0.17815 1.17433 0.81395 0.75136 0.53192 0.92753 0.77397 0.94499 0.07599 0.22976 0.16350 1.17433 0.81407 0.72972 0.78960 0.90798 0.81025 0.92710 0.23931 0.13325 0.16164 1.17433 0.81392 0.75190 0.53174 0.92815 0.78140 0.93570 0.08310 0.23229 0.19161 1.17433 0.81394 0.75150 0.53394 0.92717 0.77965 0.93831 0.06970 0.22913 0.19358 1.17435 0.81393 0.75261 0.53771 0.82623 0.87711 0.93116 0.18259 0.13619 0.16652 1.17435 0.81393 0.75273 0.53767 0.82486 0.87338 0.93661 0.17698 0.10596 0.19808 1.17427 0.81401 0.74687 0.53272 0.93563 0.79860 0.92540 0.06423 0.27027 0.13363 1.17431 0.81404 0.74878 0.53527 0.93146 0.78895 0.92714 0.08102 0.24612 0.14591 1.17436 0.81398 0.77548 0.26166 0.77721 0.82790 0.97031 -0.03309 0.18377 -0.11417 1.17438 0.81408 0.75578 0.50964 0.92618 0.76117 0.93799 0.02152 0.23898 0.10238 1.17438 0.81409 0.75593 0.50911 0.92727 0.75976 0.93765 0.03149 0.23052 0.09629 1.17437 0.81408 0.75520 0.51061 0.81775 0.86698 0.94155 0.16348 0.08324 0.11541 1.17438 0.81408 0.75521 0.51182 0.81831 0.87045 0.93745 0.17158 0.11925 0.07044 1.17437 0.81413 0.75484 0.51958 0.94048 0.77037 0.91713 0.15131 0.23429 -0.02647 1.17438 0.81413 0.75487 0.52371 0.82594 0.88087 0.91998 0.20800 0.17816 -0.03087 1.17432 0.81415 0.74930 0.58757 0.87976 0.91487 0.83341 0.06201 0.15781 0.11260 1.17432 0.81419 0.74429 0.60272 0.91445 0.89355 0.81611 0.11278 0.16691 0.11793 0.51429 0.23465 0.51421 0.22693 0.52035 0.22815 0.51929 0.22968 0.51757 0.18717 0.51652 0.19624 0.52086 0.23888 0.52011 0.23527 0.52059 0.25323 0.52039 0.25124 0.52028 0.22795 0.51651 0.23356 0.52132 0.24659 0.52119 0.24679 0.52116 0.24778 0.52108 0.24758 0.52051 0.24667 0.52071 0.24688 0.51995 0.27831 0.51492 0.25213 0.51781 0.26249 0.52031 0.27380 0.49242 0.15258</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9493 2.8473 -1.4249</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7333</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-163.4178 -182.4460 -145.8954</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.6367 -10.2878 2.3679</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.5019 -18.5263 18.0243 10.6367 -10.2878 2.3679</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-144.7533 183.1004 22.8362 -79.9949 107.4511 -71.0266 -15.5460 41.8334 7.4194 7.9728</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12213.9789 -4609.1476 -992.6982 772.2113 -572.6157 9.4988 -85.1189 57.2184 -55.6090 -2839.2348 -1967.1273 -872.8936 81.0456 16.7635 47.1549</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.324175"
                                 y3="-4.99385"
                                 z3="0.250721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.076768"
                                 y3="0.836057"
                                 z3="-0.071512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.749244"
                                 y3="0.164888"
                                 z3="0.732329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.261524"
                                 y3="-1.074769"
                                 z3="0.340278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.631968"
                                 y3="0.14722"
                                 z3="0.158037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.490258"
                                 y3="-2.337146"
                                 z3="0.735126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.858847"
                                 y3="0.28332"
                                 z3="0.082184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.740295"
                                 y3="-1.262162"
                                 z3="0.173142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.390098"
                                 y3="1.442534"
                                 z3="0.080505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.643398"
                                 y3="-0.511818"
                                 z3="-0.793254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.536175"
                                 y3="1.265544"
                                 z3="0.86302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.574232"
                                 y3="-3.430119"
                                 z3="-0.339849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.411297"
                                 y3="-0.739774"
                                 z3="-0.969481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.503743"
                                 y3="-2.021417"
                                 z3="1.104178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.032849"
                                 y3="2.428306"
                                 z3="-0.881064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.434732"
                                 y3="1.744797"
                                 z3="0.997395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.045346"
                                 y3="-0.366583"
                                 z3="-0.879245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.930545"
                                 y3="1.419461"
                                 z3="0.798414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.692574"
                                 y3="0.599746"
                                 z3="-0.071764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.791412"
                                 y3="-0.952626"
                                 z3="-1.164243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.88774"
                                 y3="-2.228376"
                                 z3="0.915101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.71928"
                                 y3="3.660029"
                                 z3="-0.947431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.114326"
                                 y3="2.979418"
                                 z3="0.939515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.539968"
                                 y3="-1.695352"
                                 z3="-0.220622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.765311"
                                 y3="3.941371"
                                 z3="-0.037706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.929952"
                                 y3="-0.006005"
                                 z3="-0.936124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.361619"
                                 y3="0.443961"
                                 z3="-0.650989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.921586"
                                 y3="-2.749757"
                                 z3="1.668241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.564548"
                                 y3="-2.103798"
                                 z3="0.947859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.147965"
                                 y3="-1.241882"
                                 z3="-1.442777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.955539"
                                 y3="1.908482"
                                 z3="1.533191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.071176"
                                 y3="-3.148568"
                                 z3="-1.276953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.606846"
                                 y3="-3.75011"
                                 z3="-0.539878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.838514"
                                 y3="-0.167407"
                                 z3="-1.706696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.020237"
                                 y3="-2.43837"
                                 z3="1.995309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.214336"
                                 y3="2.22137"
                                 z3="-1.57987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.704818"
                                 y3="1.008096"
                                 z3="1.761052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.608896"
                                 y3="-0.996767"
                                 z3="-1.573283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.448133"
                                 y3="2.166797"
                                 z3="1.407682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.283024"
                                 y3="-0.542314"
                                 z3="-2.053525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.455599"
                                 y3="-2.805879"
                                 z3="1.653375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.435951"
                                 y3="4.400728"
                                 z3="-1.703854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.912974"
                                 y3="3.193545"
                                 z3="1.658671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.612635"
                                 y3="-1.860554"
                                 z3="-0.370894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.294952"
                                 y3="4.899616"
                                 z3="-0.083736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.663422"
                                 y3="0.147714"
                                 z3="-2.002022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.795102"
                                 y3="-1.071795"
                                 z3="-0.664848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.065809"
                                 y3="-0.127853"
                                 z3="-1.278518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.463407"
                                 y3="1.523685"
                                 z3="-0.887821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.073718"
                                 y3="0.58837"
                                 z3="1.322335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 23 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">355.70859999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,20,21,22,23,13,14,15,16,10,11,17,18,6,12,27,26,8,9,7,19,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:50ClOOC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s7;s7;s1s6;s8;s8;s9;s9;s10;s11;s2s17s18;s13;s14;s15;s16;s20s21;s22s23;s2;s3s26;s6;s6;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 7.528532 0.000000 9.054069 2.870323 0.000000 4.228671 6.632856 9.104087 0.000000 5.230048 5.754725 8.400883 1.386654 0.000000 2.820643 6.458457 8.611015 1.531128 2.554445 0.000000 5.306864 4.256760 6.922015 2.531203 1.498934 3.018818 0.000000 4.829337 8.097460 10.600924 1.499938 2.536066 2.556185 3.917985 0.000000 6.662938 6.497021 9.251207 2.533935 1.502868 3.940079 2.530125 3.024400 0.000000 4.787363 3.758419 6.329826 3.168656 2.552759 3.196914 1.419211 4.551231 3.712822 0.000000 6.404988 3.686951 6.311161 3.684758 2.539388 4.135476 1.425918 5.015319 3.034259 2.431822 0.000000 1.897674 7.085624 9.129836 2.546098 3.612281 1.535321 4.002681 3.107253 4.958334 3.693228 5.286772 0.000000 5.791357 8.679680 11.325734 2.539531 3.127735 3.740288 4.515180 1.424332 3.154391 5.062900 5.644186 3.960218 0.000000 4.921048 9.119900 11.469434 2.550928 3.720922 3.052373 5.038698 1.423428 4.185016 5.689657 6.021881 3.556921 2.439512 0.000000 7.629604 6.365380 9.211475 3.716921 2.538462 5.061226 3.017834 4.200747 1.422669 3.976725 3.315679 5.901218 3.962519 5.463198 0.000000 7.319731 7.641401 10.309207 3.123807 2.550830 4.529020 3.717686 3.132821 1.422431 4.992983 4.001980 5.659455 3.315927 3.916446 2.441529 0.000000 5.485726 2.495086 5.000629 4.531875 3.855203 4.357730 2.475379 5.948380 4.885406 1.412072 2.824345 4.772583 6.468049 7.040100 4.943995 6.165303 0.000000 6.944328 2.388180 4.979778 4.899440 3.836688 5.081141 2.468954 6.304006 4.379940 2.814248 1.404326 6.090773 6.928687 7.302958 4.421188 5.378813 2.453094 0.000000 6.537463 1.404221 4.158394 5.245652 4.354222 5.174214 2.855493 6.701380 5.154322 2.440337 2.442779 5.875144 7.284586 7.748569 5.131104 6.324407 1.415882 1.417686 0.000000 6.671046 10.088331 12.732395 3.839090 4.501007 4.901472 5.916635 2.468095 4.342249 6.460551 7.004886 4.960060 1.409949 2.818889 5.063367 4.183623 7.863806 8.313088 8.693756 0.000000 5.937450 10.471656 12.862912 3.848464 4.932363 4.402508 6.326581 2.468926 5.138641 6.965688 7.312789 4.650316 2.819126 1.412101 6.306431 4.670131 8.343849 8.628204 9.088123 2.441411 0.000000 8.972230 7.411365 10.231841 4.928088 3.839810 6.348827 4.371385 5.150352 2.466232 5.360568 4.428237 7.207669 4.713987 6.298590 1.411643 2.821760 6.238584 5.448761 6.278559 5.546313 6.941288 0.000000 8.710381 8.527027 11.224155 4.497599 3.846317 5.932399 4.877505 4.326457 2.464320 6.150379 4.956851 7.012204 4.191043 5.018676 2.819712 1.410492 7.241904 6.244505 7.281444 4.764387 5.501519 2.443348 0.000000 6.744660 10.915373 13.452575 4.359452 5.256132 5.179279 6.704601 2.860223 5.211375 7.302699 7.746805 5.261384 2.450543 2.451046 6.144498 4.791730 8.712465 9.082405 9.514698 1.415062 1.413995 6.618611 5.392878 0.000000 9.458663 8.434591 11.198690 5.250325 4.357184 6.722568 5.150750 5.207864 2.854711 6.311772 5.145303 7.696167 4.816495 6.115883 2.449907 2.450644 7.282198 6.285054 7.271307 5.415291 6.593810 1.414543 1.414965 6.285287 0.000000 7.596837 1.478021 2.474422 7.381652 6.654281 7.031813 5.180422 8.830718 7.530932 4.318658 4.915184 7.374585 9.370083 9.859986 7.376280 8.761949 2.907611 3.746601 2.473845 10.765490 11.197698 8.482376 9.707200 11.615718 9.591482 0.000000 8.939155 2.389576 1.463457 8.811795 8.039901 8.444397 6.545945 10.278069 8.838822 5.799293 6.074785 8.836461 10.842434 11.278954 8.628885 10.018874 4.397646 4.763065 3.717749 12.243775 12.634905 9.638138 10.895121 13.084832 10.731388 1.527560 0.000000 2.932105 7.201740 9.195346 2.164401 3.279797 1.107698 3.858118 2.784953 4.507296 4.200771 4.776150 2.148482 4.146839 2.741566 5.772666 4.789641 5.282590 5.742637 5.961314 5.121347 4.070558 6.968746 6.177588 5.099905 7.147082 7.826523 9.175519 0.000000 2.982647 5.481058 7.537457 2.182337 2.668811 1.101055 2.556235 3.497216 4.141185 2.594184 3.507666 2.171206 4.619967 4.072127 5.141653 4.879531 3.537031 4.246602 4.258325 5.871327 5.453810 6.483032 6.274812 6.228748 6.971612 6.061162 7.432871 1.773360 0.000000 4.198075 4.651204 7.091331 3.002141 2.767738 2.937115 2.176084 4.210721 3.996028 1.095594 3.428497 2.995128 4.611181 5.360321 4.306013 5.264068 2.164203 3.909383 3.427289 5.952936 6.554578 5.700456 6.454596 6.813791 6.644853 4.965027 6.486793 4.029288 2.607377 0.000000 7.048797 4.550791 7.059457 3.903613 2.741034 4.555501 2.180807 5.055878 2.798109 3.426857 1.095279 5.860813 5.687344 5.959308 3.170572 3.436249 3.919574 2.163258 3.432205 6.963442 7.186066 4.046734 4.250077 7.632502 4.521623 5.874314 6.924834 5.024045 4.073558 4.337996 0.000000 2.427995 6.620548 8.727839 2.886695 3.638118 2.209638 3.806580 3.575682 4.965930 3.182165 5.162117 1.100228 4.129557 4.326982 5.673012 5.891017 4.196465 5.846739 5.446848 5.207254 5.371326 7.012976 7.192058 5.756333 7.685138 6.782728 8.279163 3.091346 2.538795 2.269196 5.875781 0.000000 2.429152 8.119298 10.221651 2.837493 4.077579 2.206552 4.768140 2.825418 5.234062 4.595086 6.083049 1.099408 3.535919 3.047871 6.214394 5.765640 5.762492 7.007382 6.871989 4.284531 3.898321 7.422190 7.053201 4.448978 7.794428 8.424883 9.901310 2.519142 3.104618 3.833460 6.548518 1.806493 0.000000 6.093328 8.144475 10.870138 2.738669 2.906040 4.023006 4.132036 2.177597 2.807830 4.586996 5.272068 4.200063 1.095066 3.432331 3.267999 3.336416 5.945096 6.486584 6.776182 2.173622 3.914172 4.059364 4.120802 3.441059 4.435420 8.803740 10.272828 4.661904 4.730445 4.137169 5.403797 4.090252 3.964118 0.000000 4.556222 8.975250 11.151403 2.773375 3.970475 2.828268 5.110277 2.186807 4.624418 5.765170 5.980130 3.524126 3.439206 1.096241 5.992309 4.340223 7.024718 7.192164 7.652763 3.915005 2.167606 6.895120 5.520505 3.436782 6.700689 9.727054 11.094758 2.146689 3.749636 5.534070 5.908931 4.461955 3.185202 4.346854 0.000000 7.463275 5.673625 8.543652 3.955769 2.738036 5.120099 2.769509 4.646345 2.178497 3.397096 3.153665 5.797112 4.400172 6.002129 1.095955 3.435051 4.220652 4.023626 4.490879 5.585394 6.918514 2.175909 3.915595 6.749121 3.441533 6.567182 7.836905 5.980179 5.069828 3.724081 3.340307 5.380380 6.219264 3.550867 6.509084 0.000000 6.890519 7.996310 10.538344 2.905172 2.758165 4.140947 4.005447 2.770702 2.177490 5.267030 4.342668 5.352656 3.318128 3.201204 3.434130 1.094919 6.474975 5.731772 6.667278 4.093367 3.994438 3.916620 2.174565 4.390186 3.441409 9.102879 10.366742 4.160527 4.586275 5.492801 3.776351 5.783027 5.398179 3.664009 3.468788 4.340080 0.000000 5.485714 2.787330 4.879321 5.233430 4.721345 4.891670 3.455715 6.590346 5.803029 2.169516 3.917881 4.994109 7.050796 7.668660 5.809999 7.116881 1.093804 3.453007 2.193265 8.410376 8.938777 7.104006 8.205237 9.274666 8.208150 2.602860 4.124227 5.840010 4.104842 2.476549 5.013078 4.273288 5.987720 6.501902 7.665408 4.997354 7.416215 0.000000 7.897629 2.571252 4.792003 5.816182 4.720967 6.020695 3.465377 7.181817 5.068968 3.908475 2.182773 7.110468 7.819901 8.121690 5.038447 5.912236 3.436610 1.094357 2.168909 9.178001 9.436471 5.871837 6.629133 9.917336 6.621567 4.046470 4.745699 6.582921 5.173441 5.003498 2.509085 6.917074 8.022194 7.393903 7.961953 4.726746 6.271066 4.349728 0.000000 7.521065 10.637367 13.345454 4.710230 5.196036 5.828259 6.554808 3.455676 4.862980 7.040209 7.633876 5.783496 2.171981 3.914674 5.316318 4.759386 8.412584 8.913183 9.262454 1.095838 3.436829 5.619911 5.105304 2.180607 5.523209 11.281270 12.760362 6.143817 6.755786 6.497694 7.602013 5.878689 5.108363 2.497294 5.010817 5.792573 4.858180 8.916468 9.775088 0.000000 6.337227 11.276954 13.566196 4.723477 5.850149 5.071243 7.203056 3.456447 6.086972 7.851399 8.129333 5.309459 3.915014 2.174107 7.306215 5.501327 9.199478 9.429308 9.912793 3.437246 1.095911 7.907733 6.281784 2.179967 7.458069 12.007313 13.422095 4.534385 6.101872 7.459176 7.958790 6.139729 4.529330 5.010065 2.486558 7.949714 4.703700 9.790264 10.201192 4.346794 0.000000 9.755845 7.601772 10.404093 5.847219 4.712256 7.227856 5.040741 6.106779 3.454989 5.868960 5.025112 7.995325 5.555722 7.307855 2.174839 3.917688 6.594639 5.849409 6.588851 6.341033 7.919520 1.095941 3.438672 7.497008 2.180426 8.617728 9.703698 7.922439 7.303591 6.211588 4.733812 7.683536 8.235302 4.778603 7.935177 2.501463 5.012539 7.389214 6.206963 6.273428 8.908633 0.000000 9.325728 9.453399 12.084627 5.194888 4.721970 6.569358 5.807322 4.841002 3.452760 7.114417 5.834678 7.682070 4.757086 5.260301 3.915477 2.172868 8.217892 7.121879 8.219888 5.092272 5.558804 3.438264 1.095844 5.484539 2.180382 10.670205 11.832632 6.653671 6.972468 7.409798 5.036819 7.974942 7.639777 4.876081 5.712160 5.011307 2.499263 9.196889 7.436606 5.441882 6.194580 4.347356 0.000000 7.636969 12.000145 14.545896 5.455054 6.330822 6.239705 7.786174 3.955890 6.195889 8.376130 8.814654 6.239135 3.444273 3.444839 7.056103 5.685564 9.786060 10.158644 10.599051 2.184168 2.182736 7.399605 6.113972 1.095667 6.969595 12.691545 14.165769 6.110384 7.301385 7.858664 8.666511 6.728344 5.353214 4.346850 4.340289 7.685178 5.295788 10.328192 10.981892 2.517314 2.515956 8.232769 6.078752 0.000000 10.539953 9.305824 12.043998 6.325179 5.453000 7.804330 6.212227 6.192022 3.950552 7.360322 6.119037 8.766549 5.709711 7.025341 3.443866 3.444082 8.280403 7.186549 8.204545 6.136417 7.371765 2.182953 2.183307 6.967958 1.095842 10.482869 11.564477 8.198487 8.062737 7.700942 5.443162 8.751558 8.824711 5.340136 7.631771 4.347599 4.346887 9.200500 7.427101 6.119403 8.189054 2.515861 2.515673 7.535872 0.000000 7.747134 2.131865 3.439131 7.411863 6.655659 7.178739 5.238917 8.794405 7.467638 4.249317 5.147056 7.380518 9.176290 9.919200 7.162241 8.782214 2.894728 4.114414 2.795437 10.545908 11.201895 8.243350 9.680912 11.492878 9.449546 1.109417 2.190188 8.076417 6.306316 4.757424 6.145096 6.654083 8.377810 8.512899 9.903152 6.247103 9.215662 2.390551 4.539855 10.968295 12.071382 8.281192 10.695098 12.545728 10.320507 0.000000 6.793514 2.123194 2.701880 7.127851 6.593206 6.562530 5.173105 8.578547 7.648824 4.191266 5.092740 6.799687 9.217420 9.513136 7.675831 8.855869 2.846831 4.068560 2.750713 10.598957 10.860803 8.884591 9.917874 11.360898 9.940112 1.108009 2.179835 7.305667 5.569969 4.714869 6.093833 6.253070 7.872600 8.743152 9.308822 6.913433 9.080726 2.368625 4.504678 11.177373 11.617206 9.127769 10.855349 12.436257 10.891489 1.814546 0.000000 9.270890 3.364573 2.056555 9.514005 8.819902 9.063224 7.345807 10.962019 9.681283 6.452153 7.011695 9.297116 11.497561 11.963167 9.459255 10.906327 5.041970 5.751414 4.594653 12.884155 13.304834 10.497888 11.813984 13.736571 11.636639 2.166556 1.103018 9.814838 8.070318 7.008895 7.912541 8.679588 10.355027 10.912798 11.787996 8.612227 11.248812 4.550382 5.814122 13.377734 14.092420 10.534344 12.773019 14.808199 12.480779 2.524056 2.534507 0.000000 9.733610 2.614429 2.133757 9.186110 8.277896 8.988924 6.789671 10.630246 8.906671 6.166419 6.185803 9.457488 11.108065 11.696760 8.544282 10.078497 4.805460 4.837468 3.967215 12.505563 13.033777 9.428111 10.832671 13.412499 10.544884 2.166511 1.110069 9.752121 8.007660 6.916729 6.954259 8.874193 10.497784 10.471864 11.572256 7.740377 10.520227 4.656156 4.669620 12.965290 13.860141 9.388390 11.776889 14.486381 11.304237 2.524814 3.093456 1.800863 0.000000 8.824163 2.447849 0.991857 8.556092 7.805625 8.131247 6.344734 10.052858 8.596971 5.930809 5.597670 8.797854 10.814431 10.896846 8.599811 9.584025 4.688994 4.258061 3.657290 12.220435 12.295380 9.586644 10.471862 12.911281 10.483263 2.600407 1.999437 8.671080 7.053885 6.790450 6.262529 8.471747 9.881418 10.392236 10.559449 8.012815 9.797367 4.785629 3.955196 12.859391 12.985156 9.803385 11.296347 14.006445 11.316943 3.637919 2.887888 2.874310 2.431350 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2290411 0.0965006 0.0719576</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= 303 303 303 303 304 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 22578 NPrTT= 114161 LenC2= 18371 LenP2D= 56036.</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= 324 RedAO= T EigKep= 5.89D-04 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 303 303 304 304 304 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.85744017295</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.99257113125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135130958305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.23042751605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.237856384801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.24037444772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009946931666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.26363966900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023265221285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.26673924021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003099571210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.26686065525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121415033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.26690553711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044881858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.26670442824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000201108867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.26671865387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014225628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.26671251867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006135195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.26672021239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007693719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.26672039911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.26672040341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.26672040410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.26672040418</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">-1537.26672040428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</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">-1537.26672040</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.532375587525e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.542649190492e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.002031822653e+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=      337466 IEndB=      337466 NGot=   402653184 MDV=   402437659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402437659 LenY=   402332242</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">-7.66906245e-01 1.12022004e+00 -5.60588647e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023351935 -0.035550019 0.005993500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023995815 0.008968864 0.029811576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010129041 -0.029873867 0.010634640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008507639 0.003464096 0.003591405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007596172 -0.041692453 0.004383252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003367653 0.006446807 0.004798108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060563517 -0.001890431 -0.002905328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035934027 0.012551159 -0.002434138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002897434 0.001863495 -0.001034622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019599982 0.000921211 -0.016768750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020988046 0.006914582 0.019513164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019212929 0.023024163 -0.006963196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012605604 -0.005462606 -0.018593322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013308185 -0.001559038 0.018926283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001157612 0.002729788 -0.012419451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001716302 0.005281716 0.011569303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004612280 -0.001496286 -0.019297151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006123023 0.004125963 0.018225425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013825903 -0.001513216 -0.007402331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006590224 -0.003169886 -0.011445822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006499986 -0.000294235 0.011480268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002474005 0.002922377 -0.009838960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002996687 0.005141913 0.008584635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013481942 -0.002322091 -0.000476840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007965153 0.010987474 -0.001409023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016194690 -0.005177587 -0.023643708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000714696 0.014309093 0.000584482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005087220 -0.003792334 -0.000662446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008090314 0.002640325 -0.000956968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004769372 -0.000221300 -0.003696141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004509739 -0.000032065 0.003290338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003524991 0.005548651 -0.000599885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005491108 -0.000915784 -0.001767948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005154728 0.001319265 -0.003904090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005144991 0.001618387 0.003722283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003001366 -0.004588887 -0.003054498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002783176 -0.003761454 0.004281993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006232207 -0.000121554 -0.002841624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005697286 0.000745825 0.003666603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003547218 -0.001180905 -0.005809145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003900916 0.000225750 0.005673174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002011712 0.001960491 -0.006205509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002354104 0.003272502 0.005433274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006670575 -0.001057561 -0.000086607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004106903 0.005480846 -0.000746726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030561 0.003172893 -0.010091164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005272615 -0.004264449 -0.002093069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001186656 -0.004077097 -0.003710902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005681069 0.012258682 -0.005049778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009766297 0.006118786 0.011745434</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060563517</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011554654</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31249300818</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31251140740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018399225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31251107123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000336167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31251158158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000510346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31251158657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31251160187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31251160215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31251160216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31251160219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1537.31251160</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.530418399796e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.412102011665e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.937852610901e+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=      337466 IEndB=      337466 NGot=   402653184 MDV=   402437659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402437659 LenY=   402332242</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="324">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="324">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="324">-100.678539 -18.804988 -18.759146 -9.975515 -9.965523 -9.954254 -9.952562 -9.923861 -9.922713 -9.922103 -9.920095 -9.919630 -9.917564 -9.916822 -9.913969 -9.912156 -9.911189 -9.910512 -9.910379 -9.909850 -9.909621 -9.909196 -9.908671 -9.907803 -9.907769 -9.906606 -9.906068 -9.157239 -6.982802 -6.969483 -6.969307 -0.980600 -0.926949 -0.799366 -0.784409 -0.777097 -0.766240 -0.741971 -0.712265 -0.697900 -0.685565 -0.679215 -0.676115 -0.673770 -0.664335 -0.634007 -0.589923 -0.579055 -0.561737 -0.554233 -0.545953 -0.545859 -0.539816 -0.527038 -0.499148 -0.490852 -0.473396 -0.460813 -0.453162 -0.440340 -0.435371 -0.429070 -0.415569 -0.414073 -0.409026 -0.404372 -0.400482 -0.396349 -0.387000 -0.383887 -0.380437 -0.377392 -0.376742 -0.373907 -0.368787 -0.363579 -0.344766 -0.341258 -0.333579 -0.328271 -0.328188 -0.324625 -0.323840 -0.307622 -0.304962 -0.300084 -0.294769 -0.293132 -0.286602 -0.280437 -0.255549 -0.246441 -0.245116 -0.238459 -0.237973 -0.229663 -0.225912 -0.221737 -0.212655 -0.184627 -0.078636 -0.051543 -0.046455 -0.039637 -0.036603 -0.031319 -0.019340 0.016421 0.026760 0.068037 0.071113 0.082809 0.084572 0.089183 0.093425 0.096657 0.098881 0.100886 0.105096 0.115635 0.123466 0.126532 0.128481 0.129864 0.135804 0.137940 0.139323 0.144763 0.147064 0.151480 0.154549 0.158307 0.158532 0.166265 0.169450 0.174048 0.175737 0.190970 0.191804 0.196815 0.200349 0.202767 0.207005 0.209757 0.215018 0.220497 0.222875 0.237015 0.247736 0.251006 0.254748 0.256424 0.266254 0.270846 0.272566 0.275082 0.281894 0.287279 0.289490 0.293485 0.300924 0.307147 0.310637 0.315682 0.317146 0.322452 0.325908 0.330282 0.334922 0.337894 0.344580 0.350135 0.354755 0.356984 0.360899 0.363477 0.369025 0.372885 0.377498 0.378424 0.380532 0.389493 0.390919 0.399083 0.401295 0.404205 0.405534 0.408431 0.416573 0.418729 0.424600 0.428631 0.433802 0.440793 0.443937 0.445815 0.451435 0.454876 0.460420 0.461238 0.466297 0.487671 0.494672 0.498888 0.502784 0.519661 0.528410 0.535514 0.549059 0.562334 0.568210 0.575918 0.582560 0.593874 0.604088 0.606676 0.614993 0.617002 0.622233 0.628133 0.631039 0.638848 0.641412 0.650106 0.652418 0.660552 0.671136 0.682901 0.694029 0.697276 0.717447 0.723313 0.727455 0.740602 0.748593 0.762717 0.779521 0.791273 0.813767 0.843588 0.857668 0.861462 0.876809 0.881654 0.888110 0.894007 0.902563 0.911395 0.923567 0.925995 0.939838 0.947737 0.961589 0.964638 0.971355 0.972997 0.984236 0.996538 1.000775 1.011635 1.017547 1.045489 1.053323 1.069937 1.085332 1.094538 1.101617 1.107246 1.123333 1.127291 1.133221 1.147421 1.153844 1.163864 1.172993 1.195423 1.212929 1.227854 1.237068 1.249938 1.262449 1.283928 1.296920 1.304868 1.348620 1.395826 1.414666 1.458578 1.488220 1.503385 1.520449 1.627880 1.794544 5.914412 5.915435 5.936550 8.702637 22.270307 22.392500 22.421111 22.470407 22.508164 22.537349 22.552528 22.558858 22.567569 22.574533 22.588293 22.592042 22.611838 22.641700 22.654635 22.674621 22.680146 22.691558 22.692545 22.719108 22.775215 22.778403 22.784863 22.796789 41.474222 41.554481 217.581375</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="324">137.017120 29.116201 29.119167 15.956835 15.958175 15.958939 15.957992 15.954820 15.954125 15.954147 15.953562 15.953985 15.953992 15.954121 15.954274 15.954276 15.955545 15.955814 15.955975 15.954514 15.955760 15.955864 15.955821 15.954235 15.955656 15.954288 15.954158 21.398323 20.479950 20.497270 20.497533 2.508195 2.561207 1.475779 1.515540 1.509590 2.050138 1.795233 1.714870 1.667155 1.632949 1.631493 1.632952 1.690504 1.817223 1.806849 1.646571 1.623254 1.476532 1.524511 1.460542 1.481643 1.548181 1.516152 1.201244 1.387090 1.014015 1.365445 1.288323 1.270497 1.304427 1.224078 1.351425 1.357652 1.330437 1.339292 1.320420 1.391517 1.226726 1.224354 1.394661 1.321833 1.273387 1.206650 1.503120 1.318814 1.196831 1.476206 1.461438 1.216631 1.464537 1.357282 1.078282 1.412962 1.361964 1.409156 1.804988 1.645297 1.574918 2.067251 1.432336 2.099829 2.253255 1.160321 1.201066 1.184829 1.176127 2.240406 1.534961 1.443421 1.483130 1.337069 1.429573 1.453701 1.470878 1.529843 2.302886 1.725336 1.954613 1.361911 1.591471 1.374159 1.264394 1.536077 1.383776 1.434333 1.256134 1.573492 1.206916 1.303690 1.361738 1.211671 1.273013 1.138579 1.162848 1.192880 1.205152 1.269959 1.422964 1.484735 1.328894 1.294437 1.200009 1.386033 1.661932 1.334799 1.547398 1.223283 1.489706 1.202649 1.334635 1.228086 1.591825 1.070091 1.341676 1.366796 1.159949 1.235188 1.183484 1.486897 1.298092 1.311084 1.364780 1.363651 1.480283 1.404827 1.541798 1.624358 1.670307 1.583330 1.567525 1.488499 1.597582 1.791189 1.561644 1.666746 1.666229 1.606850 1.679383 1.511410 1.729166 1.666854 1.581212 1.896931 1.544262 1.519610 1.761579 1.716396 1.618602 1.907719 1.438682 1.888013 2.132269 1.926427 1.681963 1.994863 1.732952 2.218415 2.009202 1.865477 2.254805 1.942794 1.967222 1.957588 2.178510 1.761831 1.937847 2.061195 1.987674 2.122763 1.983122 1.778548 1.969555 2.237798 2.231779 2.253935 2.086522 2.161027 2.076044 2.660905 1.849646 2.429821 2.364685 1.878768 2.348613 2.086456 2.558318 2.508565 2.854306 2.790347 2.100150 2.751008 2.140413 2.458572 2.164410 2.314017 2.381088 2.044282 2.318495 2.567255 2.855277 2.720324 2.734785 2.736242 2.396042 2.647812 2.629452 2.568807 2.419113 2.762623 2.621297 2.823265 2.682198 2.842516 2.736462 2.846904 2.901127 2.882047 2.820197 2.774284 2.885374 2.860004 2.734324 2.823173 2.682614 2.924613 2.984579 2.960688 2.968601 3.149828 2.996241 3.098736 3.087102 2.963298 2.773047 2.668305 2.786149 2.791551 2.633485 2.630186 2.745349 2.831521 2.811465 2.675086 2.969627 2.679404 2.841909 3.002820 2.988584 2.801855 2.682272 2.729634 2.911122 2.826360 2.829221 2.804117 2.817119 2.895736 2.941180 2.978241 2.927820 4.724320 5.400865 16.522144 16.533049 16.562334 34.778533 57.409772 57.406266 57.406164 57.407807 57.412945 57.404351 57.405679 57.405762 57.405978 57.403367 57.385842 57.398076 57.401786 57.381155 57.397768 57.398566 57.396797 57.403252 57.403521 57.400012 57.381473 57.378234 57.382382 57.406687 105.852947 105.841379 561.752827</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.530418399796D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15812.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-23T08:35:56.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">Cl O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.014178 -0.273908 -0.430639 0.157860 -0.087527 -0.497557 0.400322 0.382238 0.387857 -0.432169 -0.387294 -0.687270 -0.424152 -0.411249 -0.398379 -0.394538 -0.395648 -0.393003 0.362590 -0.242101 -0.236493 -0.242673 -0.242963 -0.250035 -0.249153 -0.285793 -0.357264 0.251064 0.258863 0.251493 0.251036 0.295259 0.287245 0.240257 0.244616 0.226182 0.228377 0.251772 0.249931 0.232090 0.232016 0.231058 0.231341 0.232825 0.232411 0.201738 0.232955 0.219699 0.205894 0.355000</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-9.95425 -9.95256 -9.92386 -9.92271 -9.92210 -9.92009 -9.91963 -9.91756 -9.91682 -9.91397 -9.91216 -9.91119 -9.91051 -9.91038 -9.90985 -9.90962 -9.90920 -9.90867 -9.90780 -9.90777 -9.90661 -9.90607 -9.15724 -6.98280 -6.96948 -6.96931 -0.98060 -0.92695 -0.79937 -0.78441 -0.77710 -0.76624 -0.74197 -0.71226 -0.69790 -0.68556 -0.67921 -0.67611 -0.67377 -0.66433 -0.63401 -0.58992 -0.57906 -0.56174 -0.55423 -0.54595 -0.54586 -0.53982 -0.52704 -0.49915 -0.49085 -0.47340 -0.46081 -0.45316 -0.44034 -0.43537 -0.42907 -0.41557 -0.41407 -0.40903 -0.40437 -0.40048 -0.39635 -0.38700 -0.38389 -0.38044 -0.37739 -0.37674 -0.37391 -0.36879 -0.36358 -0.34477 -0.34126 -0.33358 -0.32827 -0.32819 -0.32463 -0.32384 -0.30762 -0.30496 -0.30008 -0.29477 -0.29313 -0.28660 -0.28044 -0.25555 -0.24644 -0.24512 -0.23846 -0.23797 -0.22966 -0.22591 -0.22174 -0.21265 -0.18463</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.07864 -0.05154 -0.04645 -0.03964 -0.03660 -0.03132 -0.01934 0.01642 0.02676 0.06804 0.07111 0.08281 0.08457 0.08918 0.09342 0.09666 0.09888 0.10089 0.10510 0.11564 0.12347 0.12653 0.12848 0.12986 0.13580 0.13794 0.13932 0.14476 0.14706 0.15148 0.15455 0.15831 0.15853 0.16626 0.16945 0.17405 0.17574 0.19097 0.19180 0.19682 0.20035 0.20277 0.20700 0.20976 0.21502 0.22050 0.22287 0.23702 0.24774 0.25101 0.25475 0.25642 0.26625 0.27085 0.27257 0.27508 0.28189 0.28728 0.28949 0.29349 0.30092 0.30715 0.31064 0.31568 0.31715 0.32245 0.32591 0.33028 0.33492 0.33789 0.34458 0.35014 0.35476 0.35698 0.36090 0.36348 0.36902 0.37289 0.37750 0.37842 0.38053 0.38949 0.39092 0.39908 0.40130 0.40420 0.40553 0.40843 0.41657 0.41873 0.42460 0.42863 0.43380 0.44079 0.44394 0.44581 0.45143 0.45488 0.46042 0.46124 0.46630 0.48767 0.49467 0.49889 0.50278 0.51966 0.52841 0.53551 0.54906 0.56233 0.56821 0.57592 0.58256 0.59387 0.60409 0.60668 0.61499 0.61700 0.62223 0.62813 0.63104 0.63885 0.64141 0.65011 0.65242 0.66055 0.67114 0.68290 0.69403 0.69728 0.71745 0.72331 0.72745 0.74060 0.74859 0.76272 0.77952 0.79127 0.81377 0.84359 0.85767 0.86146 0.87681 0.88165 0.88811 0.89401 0.90256 0.91139 0.92357 0.92600 0.93984 0.94774 0.96159 0.96464 0.97136 0.97300 0.98424 0.99654 1.00077 1.01164 1.01755 1.04549 1.05332 1.06994 1.08533 1.09454 1.10162 1.10725 1.12333 1.12729 1.13322 1.14742 1.15384 1.16386 1.17299 1.19542 1.21293 1.22785 1.23707 1.24994 1.26245 1.28393 1.29692 1.30487 1.34862 1.39583 1.41467 1.45858 1.48822 1.50338 1.52045 1.62788 1.79454 5.91441 5.91544 5.93655 8.70264 22.27031 22.39250 22.42111 22.47041 22.50816 22.53735 22.55253 22.55886 22.56757 22.57453 22.58829 22.59204 22.61184 22.64170 22.65463 22.67462 22.68015 22.69156 22.69255 22.71911 22.77521 22.77840 22.78486 22.79679 41.47422 41.55448 217.58137</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="324">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               size="324">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  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  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|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</array>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.06848945e-01 1.01514862e+00 -8.24753838e-01</array>
                  </module>
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0454</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.4759 -16.0157 1.2579</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.2769 -8.9067 11.1836 4.4759 -16.0157 1.2579</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1537.3125116</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.416E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.574E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.6928562,-6.6219024,8.3147586,3.3276892,-11.9072806,0.9351979</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C24H23Cl1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9068489 1.0151486 -0.8247538</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        id="a1"
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.22" size="3">0.000013706 -0.000015910 0.000005936</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                        x3="-2.43473232"
                        y3="1.7447968"
                        z3="0.99739452"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.04534638"
                        y3="-0.36658339"
                        z3="-0.87924493"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.93054463"
                        y3="1.41946053"
                        z3="0.79841401"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.69257437"
                        y3="0.59974554"
                        z3="-0.07176425"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.79141186"
                        y3="-0.95262605"
                        z3="-1.16424281"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.88774027"
                        y3="-2.22837626"
                        z3="0.91510082"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.71928046"
                        y3="3.66002932"
                        z3="-0.9474306"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.11432615"
                        y3="2.97941778"
                        z3="0.93951481"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.53996849"
                        y3="-1.69535211"
                        z3="-0.22062206"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.76531099"
                        y3="3.9413714"
                        z3="-0.03770557"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.92995206"
                        y3="-0.00600512"
                        z3="-0.93612387"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.36161867"
                        y3="0.44396137"
                        z3="-0.65098943"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.92158598"
                        y3="-2.749757"
                        z3="1.66824148"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.56454785"
                        y3="-2.1037982"
                        z3="0.94785901"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.14796498"
                        y3="-1.24188226"
                        z3="-1.44277731"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.95553885"
                        y3="1.90848181"
                        z3="1.53319059"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.07117585"
                        y3="-3.14856798"
                        z3="-1.27695332"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.60684603"
                        y3="-3.75010986"
                        z3="-0.53987787"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.83851418"
                        y3="-0.16740711"
                        z3="-1.70669637"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.02023715"
                        y3="-2.43837013"
                        z3="1.99530914"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.21433563"
                        y3="2.22137037"
                        z3="-1.57986995"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.70481823"
                        y3="1.00809551"
                        z3="1.7610518"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.60889591"
                        y3="-0.99676674"
                        z3="-1.57328283"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.44813344"
                        y3="2.16679719"
                        z3="1.40768223"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.28302445"
                        y3="-0.54231388"
                        z3="-2.05352455"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.45559889"
                        y3="-2.80587914"
                        z3="1.65337514"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.43595104"
                        y3="4.40072776"
                        z3="-1.70385428"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.91297379"
                        y3="3.19354544"
                        z3="1.65867086"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.61263483"
                        y3="-1.86055382"
                        z3="-0.37089353"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.29495247"
                        y3="4.89961556"
                        z3="-0.08373625"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.66342227"
                        y3="0.14771381"
                        z3="-2.00202218"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.79510247"
                        y3="-1.07179493"
                        z3="-0.66484772"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.06580902"
                        y3="-0.12785256"
                        z3="-1.27851827"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.46340724"
                        y3="1.52368451"
                        z3="-0.88782147"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.0737176"
                        y3="0.58836964"
                        z3="1.32233457"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">355.70859999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,20,21,22,23,13,14,15,16,10,11,17,18,6,12,27,26,8,9,7,19,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:50ClOOC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s7;s7;s1s6;s8;s8;s9;s9;s10;s11;s2s17s18;s13;s14;s15;s16;s20s21;s22s23;s2;s3s26;s6;s6;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s3;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000148127</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H23ClO2)]</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="0.32418"
                        y3="-4.99385"
                        z3="0.25072"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.07677"
                        y3="0.83606"
                        z3="-0.07151"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.74924"
                        y3="0.16489"
                        z3="0.73233"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.26152"
                        y3="-1.07477"
                        z3="0.34028"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.63197"
                        y3="0.14722"
                        z3="0.15804"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.49026"
                        y3="-2.33715"
                        z3="0.73513"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.85885"
                        y3="0.28332"
                        z3="0.08218"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7403"
                        y3="-1.26216"
                        z3="0.17314"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3901"
                        y3="1.44253"
                        z3="0.08051"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6434"
                        y3="-0.51182"
                        z3="-0.79325"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.53618"
                        y3="1.26554"
                        z3="0.86302"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.57423"
                        y3="-3.43012"
                        z3="-0.33985"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.4113"
                        y3="-0.73977"
                        z3="-0.96948"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.50374"
                        y3="-2.02142"
                        z3="1.10418"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.03285"
                        y3="2.42831"
                        z3="-0.88106"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.43473"
                        y3="1.7448"
                        z3="0.9974"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.04535"
                        y3="-0.36658"
                        z3="-0.87925"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.93055"
                        y3="1.41946"
                        z3="0.79841"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.69257"
                        y3="0.59975"
                        z3="-0.07176"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.79141"
                        y3="-0.95263"
                        z3="-1.16424"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.88774"
                        y3="-2.22838"
                        z3="0.9151"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.71928"
                        y3="3.66003"
                        z3="-0.94743"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.11433"
                        y3="2.97942"
                        z3="0.93952"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.53997"
                        y3="-1.69535"
                        z3="-0.22062"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.76531"
                        y3="3.94137"
                        z3="-0.03771"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.92995"
                        y3="-0.00601"
                        z3="-0.93612"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.36162"
                        y3="0.44396"
                        z3="-0.65099"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.92159"
                        y3="-2.74976"
                        z3="1.66824"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.56455"
                        y3="-2.1038"
                        z3="0.94786"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.14797"
                        y3="-1.24188"
                        z3="-1.44278"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.95554"
                        y3="1.90848"
                        z3="1.53319"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.07118"
                        y3="-3.14857"
                        z3="-1.27695"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.60685"
                        y3="-3.75011"
                        z3="-0.53988"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.83851"
                        y3="-0.16741"
                        z3="-1.7067"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.02024"
                        y3="-2.43837"
                        z3="1.99531"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.21434"
                        y3="2.22137"
                        z3="-1.57987"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.70482"
                        y3="1.0081"
                        z3="1.76105"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.6089"
                        y3="-0.99677"
                        z3="-1.57328"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.44813"
                        y3="2.1668"
                        z3="1.40768"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.28302"
                        y3="-0.54231"
                        z3="-2.05353"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.4556"
                        y3="-2.80588"
                        z3="1.65338"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.43595"
                        y3="4.40073"
                        z3="-1.70385"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.91297"
                        y3="3.19355"
                        z3="1.65867"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.61264"
                        y3="-1.86055"
                        z3="-0.37089"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.29495"
                        y3="4.89962"
                        z3="-0.08374"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.66342"
                        y3="0.14771"
                        z3="-2.00202"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.7951"
                        y3="-1.0718"
                        z3="-0.66485"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.06581"
                        y3="-0.12785"
                        z3="-1.27852"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.46341"
                        y3="1.52369"
                        z3="-0.88782"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.07372"
                        y3="0.58837"
                        z3="1.32234"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
               </bondArray>
               <formula concise="C 24 H 23 Cl 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">355.70859999999976</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/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,20,21,22,23,13,14,15,16,10,11,17,18,6,12,27,26,8,9,7,19,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:50ClOOC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s7;s7;s1s6;s8;s8;s9;s9;s10;s11;s2s17s18;s13;s14;s15;s16;s20s21;s22s23;s2;s3s26;s6;s6;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s3;/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-26442.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=000148127-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000148127</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000188 0.000049 0.088747 0.021943</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">-8.658243e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2406.5185427990</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">752</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.324175"
                                 y3="-4.99385"
                                 z3="0.250721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.076768"
                                 y3="0.836057"
                                 z3="-0.071512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.749244"
                                 y3="0.164888"
                                 z3="0.732329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.261524"
                                 y3="-1.074769"
                                 z3="0.340278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.631968"
                                 y3="0.14722"
                                 z3="0.158037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.490258"
                                 y3="-2.337146"
                                 z3="0.735126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.858847"
                                 y3="0.28332"
                                 z3="0.082184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.740295"
                                 y3="-1.262162"
                                 z3="0.173142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.390098"
                                 y3="1.442534"
                                 z3="0.080505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.643398"
                                 y3="-0.511818"
                                 z3="-0.793254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.536175"
                                 y3="1.265544"
                                 z3="0.86302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.574232"
                                 y3="-3.430119"
                                 z3="-0.339849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.411297"
                                 y3="-0.739774"
                                 z3="-0.969481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.503743"
                                 y3="-2.021417"
                                 z3="1.104178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.032849"
                                 y3="2.428306"
                                 z3="-0.881064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.434732"
                                 y3="1.744797"
                                 z3="0.997395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.045346"
                                 y3="-0.366583"
                                 z3="-0.879245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.930545"
                                 y3="1.419461"
                                 z3="0.798414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.692574"
                                 y3="0.599746"
                                 z3="-0.071764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.791412"
                                 y3="-0.952626"
                                 z3="-1.164243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.88774"
                                 y3="-2.228376"
                                 z3="0.915101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.71928"
                                 y3="3.660029"
                                 z3="-0.947431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.114326"
                                 y3="2.979418"
                                 z3="0.939515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.539968"
                                 y3="-1.695352"
                                 z3="-0.220622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.765311"
                                 y3="3.941371"
                                 z3="-0.037706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.929952"
                                 y3="-0.006005"
                                 z3="-0.936124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.361619"
                                 y3="0.443961"
                                 z3="-0.650989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.921586"
                                 y3="-2.749757"
                                 z3="1.668241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.564548"
                                 y3="-2.103798"
                                 z3="0.947859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.147965"
                                 y3="-1.241882"
                                 z3="-1.442777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.955539"
                                 y3="1.908482"
                                 z3="1.533191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.071176"
                                 y3="-3.148568"
                                 z3="-1.276953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.606846"
                                 y3="-3.75011"
                                 z3="-0.539878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.838514"
                                 y3="-0.167407"
                                 z3="-1.706696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.020237"
                                 y3="-2.43837"
                                 z3="1.995309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.214336"
                                 y3="2.22137"
                                 z3="-1.57987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.704818"
                                 y3="1.008096"
                                 z3="1.761052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.608896"
                                 y3="-0.996767"
                                 z3="-1.573283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.448133"
                                 y3="2.166797"
                                 z3="1.407682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.283024"
                                 y3="-0.542314"
                                 z3="-2.053525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.455599"
                                 y3="-2.805879"
                                 z3="1.653375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.435951"
                                 y3="4.400728"
                                 z3="-1.703854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.912974"
                                 y3="3.193545"
                                 z3="1.658671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.612635"
                                 y3="-1.860554"
                                 z3="-0.370894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.294952"
                                 y3="4.899616"
                                 z3="-0.083736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.663422"
                                 y3="0.147714"
                                 z3="-2.002022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.795102"
                                 y3="-1.071795"
                                 z3="-0.664848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.065809"
                                 y3="-0.127853"
                                 z3="-1.278518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.463407"
                                 y3="1.523685"
                                 z3="-0.887821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.073718"
                                 y3="0.58837"
                                 z3="1.322335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 23 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">355.70859999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,20,21,22,23,13,14,15,16,10,11,17,18,6,12,27,26,8,9,7,19,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:50ClOOC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s7;s7;s1s6;s8;s8;s9;s9;s10;s11;s2s17s18;s13;s14;s15;s16;s20s21;s22s23;s2;s3s26;s6;s6;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.295789 10.328193 10.981892 2.517314 2.515956 8.232769 6.078752 0.000000 10.539953 9.305824 12.043998 6.325179 5.453000 7.804330 6.212227 6.192022 3.950552 7.360322 6.119037 8.766550 5.709711 7.025342 3.443866 3.444083 8.280402 7.186549 8.204544 6.136418 7.371765 2.182954 2.183307 6.967958 1.095843 10.482869 11.564478 8.198487 8.062738 7.700942 5.443162 8.751558 8.824711 5.340136 7.631771 4.347599 4.346887 9.200500 7.427101 6.119404 8.189054 2.515861 2.515673 7.535873 0.000000 7.747134 2.131865 3.439131 7.411863 6.655659 7.178738 5.238916 8.794404 7.467638 4.249317 5.147055 7.380517 9.176290 9.919200 7.162241 8.782214 2.894728 4.114414 2.795437 10.545908 11.201894 8.243349 9.680911 11.492877 9.449546 1.109417 2.190188 8.076416 6.306316 4.757424 6.145095 6.654083 8.377810 8.512898 9.903152 6.247103 9.215662 2.390550 4.539855 10.968294 12.071382 8.281191 10.695098 12.545728 10.320507 0.000000 6.793513 2.123193 2.701881 7.127851 6.593206 6.562529 5.173104 8.578547 7.648823 4.191266 5.092739 6.799686 9.217419 9.513136 7.675830 8.855869 2.846831 4.068560 2.750713 10.598956 10.860803 8.884591 9.917873 11.360897 9.940111 1.108009 2.179836 7.305666 5.569969 4.714869 6.093833 6.253069 7.872600 8.743151 9.308822 6.913432 9.080726 2.368624 4.504678 11.177372 11.617206 9.127769 10.855349 12.436257 10.891489 1.814546 0.000000 9.270890 3.364573 2.056554 9.514005 8.819903 9.063224 7.345807 10.962019 9.681283 6.452153 7.011695 9.297116 11.497561 11.963167 9.459255 10.906327 5.041970 5.751414 4.594653 12.884155 13.304833 10.497887 11.813984 13.736570 11.636639 2.166556 1.103017 9.814838 8.070318 7.008895 7.912541 8.679588 10.355027 10.912798 11.787996 8.612228 11.248812 4.550381 5.814123 13.377734 14.092420 10.534344 12.773019 14.808199 12.480779 2.524056 2.534507 0.000000 9.733611 2.614429 2.133757 9.186110 8.277897 8.988924 6.789671 10.630246 8.906671 6.166419 6.185803 9.457488 11.108065 11.696760 8.544282 10.078496 4.805460 4.837467 3.967215 12.505563 13.033776 9.428110 10.832671 13.412498 10.544884 2.166511 1.110069 9.752121 8.007659 6.916729 6.954259 8.874194 10.497784 10.471863 11.572256 7.740377 10.520226 4.656156 4.669620 12.965289 13.860141 9.388390 11.776888 14.486381 11.304236 2.524814 3.093457 1.800864 0.000000 8.824164 2.447850 0.991857 8.556093 7.805626 8.131248 6.344734 10.052859 8.596972 5.930810 5.597671 8.797855 10.814431 10.896846 8.599812 9.584025 4.688995 4.258062 3.657291 12.220436 12.295380 9.586644 10.471862 12.911281 10.483264 2.600408 1.999437 8.671080 7.053885 6.790450 6.262529 8.471748 9.881419 10.392236 10.559450 8.012816 9.797367 4.785630 3.955197 12.859392 12.985157 9.803385 11.296347 14.006445 11.316943 3.637920 2.887889 2.874310 2.431350 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H23ClO2</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="-0.280031"
                                 y3="4.715814"
                                 z3="-0.094456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.983457"
                                 y3="-0.666903"
                                 z3="-0.06561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.563359"
                                 y3="0.266759"
                                 z3="-0.9089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.509263"
                                 y3="0.67362"
                                 z3="-0.27141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.768073"
                                 y3="-0.491193"
                                 z3="-0.142348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.864838"
                                 y3="2.011689"
                                 z3="-0.643755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.730395"
                                 y3="-0.493958"
                                 z3="-0.105029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.994104"
                                 y3="0.721393"
                                 z3="-0.06458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.404611"
                                 y3="-1.851531"
                                 z3="-0.088418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.462616"
                                 y3="0.342852"
                                 z3="0.776877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.472891"
                                 y3="-1.387458"
                                 z3="-0.93183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.018961"
                                 y3="3.060498"
                                 z3="0.466856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.585933"
                                 y3="0.107047"
                                 z3="1.076051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.846289"
                                 y3="1.435465"
                                 z3="-0.953417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.935731"
                                 y3="-2.828758"
                                 z3="0.833084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.441092"
                                 y3="-2.220027"
                                 z3="-0.990211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.873686"
                                 y3="0.322651"
                                 z3="0.826074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.876646"
                                 y3="-1.416359"
                                 z3="-0.904102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.584102"
                                 y3="-0.556968"
                                 z3="-0.026159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.974126"
                                 y3="0.188281"
                                 z3="1.309028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.237964"
                                 y3="1.510648"
                                 z3="-0.726217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.506879"
                                 y3="-4.118976"
                                 z3="0.876222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.005391"
                                 y3="-3.512261"
                                 z3="-0.955801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.810323"
                                 y3="0.887618"
                                 z3="0.406753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.546445"
                                 y3="-4.466983"
                                 z3="-0.017718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.779521"
                                 y3="0.223148"
                                 z3="0.805388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.238006"
                                 y3="-0.0868"
                                 z3="0.473433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.355287"
                                 y3="2.410815"
                                 z3="-1.553235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.200845"
                                 y3="1.881133"
                                 z3="-0.88788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.920486"
                                 y3="1.005661"
                                 z3="1.460328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.935302"
                                 y3="-2.060335"
                                 z3="-1.608492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.468761"
                                 y3="2.798212"
                                 z3="1.382818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.070654"
                                 y3="3.279685"
                                 z3="0.700515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.945336"
                                 y3="-0.432546"
                                 z3="1.78149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.425213"
                                 y3="1.920489"
                                 z3="-1.84178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.121426"
                                 y3="-2.569214"
                                 z3="1.519131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.795747"
                                 y3="-1.488668"
                                 z3="-1.723819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.396022"
                                 y3="0.980583"
                                 z3="1.526573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.443419"
                                 y3="-2.09554"
                                 z3="-1.548383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.403916"
                                 y3="-0.290811"
                                 z3="2.19594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.874147"
                                 y3="2.055832"
                                 z3="-1.432665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.138866"
                                 y3="-4.852903"
                                 z3="1.602172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.799794"
                                 y3="-3.776567"
                                 z3="-1.662865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.889275"
                                 y3="0.950556"
                                 z3="0.58672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.986562"
                                 y3="-5.470174"
                                 z3="0.010145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.555329"
                                 y3="0.014666"
                                 z3="1.871727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.542611"
                                 y3="1.279869"
                                 z3="0.571082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.9039"
                                 y3="0.527713"
                                 z3="1.102405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.442364"
                                 y3="-1.159372"
                                 z3="0.673638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.913651"
                                 y3="-0.198604"
                                 z3="-1.49635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 23 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">355.70859999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,20,21,22,23,13,14,15,16,10,11,17,18,6,12,27,26,8,9,7,19,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:50ClOOC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s7;s7;s1s6;s8;s8;s9;s9;s10;s11;s2s17s18;s13;s14;s15;s16;s20s21;s22s23;s2;s3s26;s6;s6;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2290411 0.0965006 0.0719576</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= 22578 NPrTT= 114161 LenC2= 18371 LenP2D= 56036.</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= 324 RedAO= T EigKep= 5.89D-04 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 303 303 303 304 304 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.95007255869</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.06362392874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113551370049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.27597112026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212347191527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.29242967734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016458557078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.30900426854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016574591196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31232104417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003316775633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31245060135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129557177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31248555744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034956095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31249155333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005995891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31250528213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013728796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31249420709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011075042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31250791358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013706490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31250830260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000389025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31250830625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31250830666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31250830657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.31250830667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</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">-1537.31250831</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.530418267312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.412101924051e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.937852605633e+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=      338002 IEndB=      338002 NGot=   402653184 MDV=   402437123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402437123 LenY=   402331706</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652356 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= 700000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 8.48D+02 1.73D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.72D+02 1.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 8.23D-01 8.48D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 5.01D-04 1.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 6.62D-08 2.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 6.31D-12 1.64D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 4.23D-15 4.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 723 with 153 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 296.58 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">402.628 -3.768 293.612 14.301 -8.689 193.496</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">671.293 -26.032 536.217 41.785 -29.380 400.584</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">PT11369.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-23T09:23:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-100.67854 -18.80498 -18.75914 -9.97552 -9.96552 -9.95425 -9.95256 -9.92385 -9.92271 -9.92211 -9.92009 -9.91963 -9.91756 -9.91683 -9.91396 -9.91215 -9.91120 -9.91051 -9.91039 -9.90986 -9.90963 -9.90919 -9.90867 -9.90782 -9.90777 -9.90661 -9.90607 -9.15724 -6.98281 -6.96949 -6.96931 -0.98059 -0.92695 -0.79937 -0.78442 -0.77710 -0.76625 -0.74197 -0.71226 -0.69790 -0.68556 -0.67922 -0.67611 -0.67377 -0.66433 -0.63401 -0.58992 -0.57905 -0.56174 -0.55423 -0.54595 -0.54586 -0.53981 -0.52704 -0.49915 -0.49086 -0.47341 -0.46081 -0.45317 -0.44034 -0.43537 -0.42907 -0.41557 -0.41407 -0.40903 -0.40437 -0.40048 -0.39635 -0.38700 -0.38389 -0.38043 -0.37739 -0.37674 -0.37390 -0.36879 -0.36358 -0.34476 -0.34126 -0.33358 -0.32828 -0.32819 -0.32463 -0.32384 -0.30762 -0.30497 -0.30008 -0.29477 -0.29313 -0.28660 -0.28043 -0.25555 -0.24645 -0.24512 -0.23845 -0.23797 -0.22967 -0.22591 -0.22173 -0.21265 -0.18463</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.07864 -0.05155 -0.04645 -0.03964 -0.03660 -0.03132 -0.01934 0.01642 0.02676 0.06803 0.07111 0.08281 0.08456 0.08918 0.09342 0.09666 0.09888 0.10089 0.10510 0.11564 0.12347 0.12653 0.12848 0.12986 0.13581 0.13793 0.13932 0.14476 0.14707 0.15148 0.15455 0.15831 0.15853 0.16626 0.16946 0.17405 0.17574 0.19099 0.19181 0.19682 0.20035 0.20275 0.20700 0.20976 0.21501 0.22052 0.22287 0.23702 0.24773 0.25099 0.25476 0.25641 0.26623 0.27086 0.27256 0.27507 0.28189 0.28727 0.28948 0.29349 0.30093 0.30715 0.31063 0.31568 0.31714 0.32246 0.32592 0.33026 0.33493 0.33790 0.34457 0.35013 0.35475 0.35697 0.36086 0.36344 0.36902 0.37286 0.37752 0.37843 0.38052 0.38948 0.39093 0.39907 0.40129 0.40419 0.40553 0.40843 0.41655 0.41872 0.42458 0.42862 0.43380 0.44079 0.44394 0.44579 0.45143 0.45488 0.46041 0.46124 0.46629 0.48767 0.49467 0.49887 0.50279 0.51967 0.52841 0.53551 0.54904 0.56232 0.56822 0.57592 0.58257 0.59387 0.60408 0.60667 0.61500 0.61699 0.62224 0.62812 0.63105 0.63884 0.64139 0.65011 0.65242 0.66057 0.67113 0.68284 0.69404 0.69727 0.71744 0.72331 0.72746 0.74060 0.74858 0.76271 0.77953 0.79127 0.81377 0.84359 0.85766 0.86147 0.87682 0.88165 0.88810 0.89400 0.90257 0.91139 0.92356 0.92600 0.93984 0.94775 0.96159 0.96465 0.97135 0.97299 0.98423 0.99653 1.00077 1.01163 1.01755 1.04551 1.05335 1.06993 1.08533 1.09454 1.10163 1.10723 1.12333 1.12730 1.13322 1.14743 1.15385 1.16387 1.17300 1.19543 1.21295 1.22787 1.23708 1.24994 1.26245 1.28392 1.29694 1.30488 1.34862 1.39582 1.41468 1.45859 1.48823 1.50339 1.52044 1.62789 1.79455 5.91437 5.91543 5.93657 8.70264 22.27031 22.39249 22.42111 22.47040 22.50816 22.53734 22.55252 22.55885 22.56757 22.57453 22.58829 22.59204 22.61184 22.64170 22.65463 22.67462 22.68014 22.69156 22.69254 22.71911 22.77521 22.77840 22.78486 22.79679 41.47422 41.55450 217.58137</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">Cl O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.080079 -0.292378 -0.440584 0.170605 0.097339 -0.532417 0.287019 0.306939 0.280709 -0.400937 -0.371400 -0.602300 -0.387490 -0.416027 -0.403191 -0.397538 -0.369806 -0.377664 0.346492 -0.229109 -0.239517 -0.231174 -0.229699 -0.247225 -0.249130 -0.274704 -0.337895 0.238572 0.276434 0.232925 0.257161 0.259259 0.289943 0.255274 0.232096 0.251159 0.256157 0.247597 0.249083 0.227705 0.226558 0.225408 0.226974 0.229625 0.228351 0.204171 0.231768 0.214896 0.205968 0.354078</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl O O C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.080079 -0.292378 -0.086507 0.170605 0.097339 -0.017410 0.287019 0.306939 0.280709 -0.168012 -0.114239 -0.053098 -0.132217 -0.183930 -0.152032 -0.141381 -0.122210 -0.128580 0.346492 -0.001405 -0.012958 -0.005767 -0.002725 -0.017601 -0.020779 0.161236 0.082969</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">-7.90986973e-01 -1.11666899e+00 8.12984929e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.02627604e+02 -3.76821445e+00 2.93612388e+02 1.43011337e+01 -8.68943887e+00 1.93496387e+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">-2.9990 -0.0019 -0.0013 -0.0010 4.9878 6.9617 19.1668 22.2338 33.7183</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="144">19.1149 22.2212 33.7004 38.0801 50.4944 53.4011 58.4900 61.8449 69.1379 77.1941 99.6922 117.1619 133.0783 139.0006 174.0284 192.8312 207.3865 214.8472 236.9665 249.1634 287.9696 314.1959 322.7478 361.7347 399.8539 404.9193 407.7928 414.9649 434.0224 449.6688 464.1903 483.4225 502.9387 527.1971 555.4097 598.4679 613.4750 615.9832 620.9993 626.9576 662.3041 668.8404 699.5833 703.9871 712.6840 734.1880 754.3624 768.5688 776.6363 784.2337 808.5870 822.2070 843.0046 852.9154 855.2237 876.3071 892.4478 904.0350 924.4885 928.4306 944.7356 970.1118 977.8031 980.2473 981.8913 987.9783 989.6060 991.1248 995.2195 995.6472 1003.6132 1020.3725 1027.6557 1044.7742 1050.2834 1057.8290 1082.6094 1087.4202 1089.4452 1116.7287 1133.1880 1171.7668 1172.5493 1176.3427 1183.2825 1189.3856 1190.7243 1192.9009 1214.9009 1226.2257 1242.7731 1258.9104 1274.9023 1287.8517 1304.8283 1314.1404 1321.7387 1325.3377 1332.1045 1355.3014 1365.2008 1369.2083 1373.8126 1384.0538 1416.9851 1431.4741 1433.0124 1454.4542 1455.4764 1459.0850 1471.2176 1477.9518 1480.8166 1496.1143 1568.9049 1572.4296 1579.7784 1589.7954 1605.5983 1606.4002 1616.4284 2966.0858 2974.3188 2992.3786 3039.0742 3057.5035 3083.1205 3087.0601 3121.2857 3122.1423 3128.4457 3129.4999 3135.3419 3139.6277 3141.0364 3141.9919 3142.1296 3151.2416 3151.9837 3163.0298 3164.8700 3165.2007 3167.0343 3553.7391</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">7.1600 7.0815 5.1218 6.5772 5.1480 4.4989 4.2887 5.5892 4.0980 3.9316 2.9196 3.1758 4.3595 5.3024 4.5172 5.4406 5.1210 6.4660 4.2600 3.9791 3.3159 3.6480 3.1965 4.2729 2.9979 2.7942 2.8392 2.9713 1.4810 3.2516 3.3737 4.0465 3.6367 3.1253 4.2112 4.2056 6.3555 6.2922 5.1267 6.4797 6.1320 4.5327 2.2910 1.6695 2.5218 3.0836 3.1590 1.3898 2.5264 2.3365 2.0051 1.5093 1.7166 1.2526 1.2490 2.9387 2.5699 3.8663 1.5040 1.4786 1.3824 1.3595 1.3973 1.4233 2.0376 5.4270 5.2189 2.5558 1.3232 1.3234 2.5545 2.8850 2.2142 2.6649 3.0725 2.6188 1.6088 1.7036 1.7382 1.3417 1.2850 1.0534 1.0949 1.4036 2.2469 1.1867 1.1305 1.1248 1.2523 2.5240 1.2631 2.5236 1.3647 2.3254 1.4430 1.3955 1.5455 1.3363 1.1983 2.2302 2.0483 6.1552 5.9765 1.2945 3.8165 2.3195 2.2867 1.1091 1.1026 1.0863 1.1818 2.0755 2.1097 2.5201 7.2291 6.7087 5.8468 7.5469 6.0536 6.0543 6.3957 1.0555 1.0686 1.0663 1.1061 1.0568 1.0968 1.0932 1.0849 1.0845 1.0870 1.0877 1.0884 1.0884 1.0924 1.1088 1.0942 1.0957 1.0959 1.0947 1.1012 1.1014 1.0963 1.0656</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0015 0.0021 0.0034 0.0056 0.0077 0.0076 0.0086 0.0126 0.0115 0.0138 0.0171 0.0257 0.0455 0.0604 0.0806 0.1192 0.1298 0.1759 0.1409 0.1455 0.1620 0.2122 0.1962 0.3294 0.2824 0.2699 0.2782 0.3015 0.1644 0.3874 0.4283 0.5572 0.5420 0.5118 0.7654 0.8875 1.4093 1.4067 1.1648 1.5007 1.5848 1.1947 0.6606 0.4875 0.7547 0.9793 1.0591 0.4837 0.8978 0.8466 0.7724 0.6011 0.7187 0.5369 0.5383 1.3296 1.2060 1.8617 0.7573 0.7509 0.7269 0.7539 0.7871 0.8058 1.1575 3.1211 3.0113 1.4792 0.7722 0.7730 1.5160 1.7697 1.3777 1.7139 1.9969 1.7265 1.1109 1.1869 1.2155 0.9858 0.9722 0.8522 0.8869 1.1444 1.8536 0.9891 0.9444 0.9430 1.0890 2.2361 1.1494 2.3564 1.3069 2.2723 1.4475 1.4199 1.5908 1.3829 1.2528 2.4136 2.2493 6.7988 6.6459 1.4611 4.5149 2.8003 2.7667 1.3823 1.3762 1.3625 1.5072 2.6711 2.7257 3.3235 10.4841 9.7730 8.5972 11.2383 9.1946 9.2049 9.8459 5.4712 5.5698 5.6256 6.0189 5.8204 6.1425 6.1384 6.2272 6.2288 6.2682 6.2762 6.3040 6.3212 6.3502 6.4492 6.3649 6.4109 6.4148 6.4526 6.4990 6.5011 6.4786 7.9290</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="144">0.0225 0.1607 0.6914 1.9427 0.1426 0.8704 0.0842 0.0714 0.5595 1.4161 0.9107 2.1684 4.0045 1.0259 0.3233 4.7298 2.8024 0.6601 6.0072 0.7420 1.9714 1.4139 4.8409 0.6560 27.3443 14.0328 1.4168 0.1483 165.4615 27.4244 4.6476 5.3236 8.2213 17.0750 11.7839 35.5743 1.3769 1.2313 6.4707 8.0950 21.8064 3.0997 51.2246 62.1254 2.7273 1.1833 10.9139 37.0418 48.2309 31.0320 16.7708 2.8755 46.8827 0.0798 0.3993 28.3971 45.4409 3.6344 6.8510 4.8717 1.6554 2.0719 0.8529 0.8999 24.9061 2.5262 6.2310 94.5602 0.4425 0.5019 4.4988 12.6365 11.0232 2.1154 48.7170 4.9952 0.2201 16.8428 10.3253 14.0134 5.6948 0.4753 3.8006 133.3738 21.2041 12.5479 0.4748 0.1679 53.3522 222.6686 6.2473 20.7792 21.9503 3.1301 0.7137 0.6425 2.4459 12.6754 15.7075 5.3242 31.7460 2.7728 0.2199 27.2914 7.5946 1.0426 15.5632 45.2326 19.7807 6.0972 19.2245 4.6000 10.1026 135.2605 4.7448 6.5721 2.8749 9.5445 7.7878 10.8566 91.7772 33.4976 54.1010 10.5160 44.4423 15.6797 31.3550 5.6178 5.5079 2.2153 0.3731 1.5212 15.7123 10.9313 21.2385 7.6132 24.8548 33.9026 32.5911 15.2289 23.2140 24.1257 5.5808 6.7130</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="50">17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
