<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000203493</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.40643"
                        y3="-1.99568"
                        z3="2.14606"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.34193"
                        y3="-0.21779"
                        z3="-2.47377"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.20567"
                        y3="-3.70185"
                        z3="-1.0600"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.36713"
                        y3="3.79221"
                        z3="0.60978"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.37607"
                        y3="-0.98224"
                        z3="-1.88338"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.18181"
                        y3="3.31787"
                        z3="0.92779"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.59854"
                        y3="-2.42984"
                        z3="-0.15443"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.5337"
                        y3="2.02672"
                        z3="1.79124"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.22031"
                        y3="-3.31809"
                        z3="1.09373"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.69199"
                        y3="1.80458"
                        z3="0.55495"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1313"
                        y3="-3.19957"
                        z3="-0.3106"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.98957"
                        y3="2.80201"
                        z3="-0.16271"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.90155"
                        y3="-2.9395"
                        z3="1.8473"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.43693"
                        y3="0.87861"
                        z3="-0.18685"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.01512"
                        y3="-2.72625"
                        z3="-0.95946"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.00532"
                        y3="2.88186"
                        z3="-1.55801"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.44699"
                        y3="-3.84201"
                        z3="1.74884"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.62809"
                        y3="1.74776"
                        z3="2.03782"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.03931"
                        y3="-2.46317"
                        z3="1.19456"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.44036"
                        y3="0.95735"
                        z3="-1.58166"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.12154"
                        y3="-2.35122"
                        z3="-0.19534"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.74109"
                        y3="1.93991"
                        z3="-2.28329"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.86585"
                        y3="-2.75325"
                        z3="-1.90843"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.02877"
                        y3="3.99936"
                        z3="0.3648"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.0146"
                        y3="-2.10182"
                        z3="-1.15185"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.85532"
                        y3="2.96892"
                        z3="1.11811"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.48365"
                        y3="-0.16651"
                        z3="-1.39609"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.20521"
                        y3="2.43586"
                        z3="1.48636"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.02394"
                        y3="0.75637"
                        z3="-0.38925"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.64676"
                        y3="1.5193"
                        z3="0.4662"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.87868"
                        y3="-3.01272"
                        z3="2.93518"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.00226"
                        y3="0.09729"
                        z3="0.32622"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.04977"
                        y3="-2.66633"
                        z3="-2.04579"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.46515"
                        y3="3.67292"
                        z3="-2.07359"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.65853"
                        y3="-3.34786"
                        z3="2.70554"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.3642"
                        y3="-4.9221"
                        z3="1.93992"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.34216"
                        y3="-3.70425"
                        z3="1.10903"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.57316"
                        y3="1.76583"
                        z3="2.37995"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.08885"
                        y3="0.8433"
                        z3="2.45577"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.11718"
                        y3="2.62073"
                        z3="2.49448"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.02848"
                        y3="-1.98329"
                        z3="-0.67732"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.77106"
                        y3="1.97802"
                        z3="-3.37125"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.26523"
                        y3="-3.38903"
                        z3="-2.7285"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.17418"
                        y3="-1.9960"
                        z3="-2.32343"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.27635"
                        y3="3.9909"
                        z3="-0.71333"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.19709"
                        y3="5.0179"
                        z3="0.77875"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.80626"
                        y3="0.34296"
                        z3="-2.3310"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.28519"
                        y3="-0.8353"
                        z3="-1.01024"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.79461"
                        y3="1.90707"
                        z3="2.37733"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.99556"
                        y3="3.15825"
                        z3="1.78551"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
               </bondArray>
               <formula concise="C 22 H 20 Cl 2 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">431.1377999999997</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/C22H20Cl2O6/c1-15-11-17(23)5-7-19(15)29-13-21(25)27-9-3-4-10-28-22(26)14-30-20-8-6-18(24)12-16(20)2/h5-8,11-12H,9-10,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,29,30,21,22,15,16,27,28,13,14,23,24,9,10,19,20,11,12,25,26,1,2,7,8,5,6,3,4/E:(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)/CRV:3.2,4.2,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50ClClOOOOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s9;s4s10;s9;s10;s11;s12;s9;s10;s1s13;s2s14;s15s19;s16s20;s3;s4;s5s7s23;s6s8s24;s5;s6;s27;s28s29;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s23;s24;s24;s27;s27;s28;s28;/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-10380.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=000203493.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000203493</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">35 35 16 16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0 0 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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 21 22 23 23 23 24 24 24 27 27 27 28 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">19 20 11 23 12 24 25 27 26 28 25 26 11 13 17 12 14 18 15 16 19 31 20 32 21 33 22 34 35 36 37 38 39 40 21 22 41 42 25 43 44 26 45 46 29 47 48 30 49 50 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.73 1.7291 1.4029 1.4337 1.4017 1.4323 1.3854 1.4593 1.3848 1.4619 1.2014 1.2018 1.4121 1.4035 1.4861 1.4154 1.4009 1.4853 1.3998 1.3977 1.3955 1.0906 1.397 1.0924 1.3959 1.0885 1.3981 1.0878 1.0974 1.1 1.1089 1.1092 1.0977 1.0999 1.3968 1.3952 1.091 1.089 1.522 1.1119 1.1064 1.5207 1.1062 1.1122 1.4411 1.1125 1.1129 1.4408 1.1145 1.1118 1.2067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">11 12 25 26 11 11 13 12 12 14 3 3 9 4 4 10 9 9 19 10 10 20 11 11 21 12 12 22 9 9 9 35 35 36 10 10 10 38 38 39 1 1 13 2 2 14 15 15 19 16 16 20 3 3 3 25 25 43 4 4 4 26 26 45 5 5 7 6 6 8 5 5 5 29 29 47 6 6 6 30 30 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 4 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">23 24 27 28 13 17 17 14 18 18 9 15 15 10 16 16 19 31 31 20 32 32 21 33 33 22 34 34 35 36 37 36 37 37 38 39 40 39 40 40 13 21 21 14 22 22 19 41 41 20 42 42 25 43 44 43 44 44 26 45 46 45 46 46 7 23 23 8 24 24 29 47 48 47 48 48 30 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">115.5854 116.1488 118.2585 117.7769 117.4475 121.3333 121.2133 117.4646 120.7846 121.75 116.93 120.0435 122.7516 116.026 120.9864 122.7414 119.5139 120.0478 120.4373 119.5191 119.9502 120.5285 119.0938 120.4839 120.415 119.034 120.6034 120.357 112.6247 111.1392 111.605 107.771 106.9452 106.4379 110.3796 113.1768 111.4072 107.1694 106.3747 108.0116 118.6374 118.6264 122.7359 118.5616 118.7174 122.7201 118.456 120.509 121.0347 118.512 120.6076 120.8794 109.6678 102.9166 112.7655 109.8939 111.431 109.8329 110.3033 112.5633 102.4903 110.8526 110.7267 109.625 122.1545 106.2806 131.505 122.0666 106.3692 131.5486 110.4359 101.2718 109.0549 112.7284 111.8604 110.9586 109.1359 109.4993 102.0311 112.1566 112.7077 110.7994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">27 28 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">29 30 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">30 29 30 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">1 1 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9947</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4188</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.8722</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0037</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">23 23 11 11 11 24 24 12 12 12 27 27 25 25 25 28 28 26 26 26 13 13 17 17 11 11 17 17 11 11 11 13 13 13 14 14 18 18 12 12 18 18 12 12 12 14 14 14 3 3 9 9 4 4 10 10 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 1 1 13 13 2 2 14 14 3 3 43 43 44 44 4 4 45 45 46 46 5 5 5 47 47 47 48 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">11 11 23 23 23 12 12 24 24 24 25 25 27 27 27 26 26 28 28 28 11 11 11 11 13 13 13 13 17 17 17 17 17 17 12 12 12 12 14 14 14 14 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">9 15 25 43 44 10 16 26 45 46 7 23 29 47 48 8 24 30 49 50 3 15 3 15 19 31 19 31 35 36 37 35 36 37 4 16 4 16 20 32 20 32 38 39 40 38 39 40 21 33 21 33 22 34 22 34 1 21 1 21 2 22 2 22 19 41 19 41 20 42 20 42 15 41 15 41 16 42 16 42 5 7 5 7 5 7 6 8 6 8 6 8 6 49 50 6 49 50 6 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">121.4387 -64.4179 -90.937 152.1454 33.8684 -126.4244 59.1237 81.9953 -42.3885 -160.0703 1.5145 178.9995 83.046 -157.305 -40.2585 -4.875 176.4059 -95.3411 27.7763 145.2042 173.9396 -0.0317 -5.1929 -179.1641 0.2976 179.9333 179.4312 -0.9331 -144.4305 94.5279 -24.1212 36.4697 -84.5719 156.7789 -173.7128 0.632 6.6036 -179.0515 -1.1048 179.4266 178.5755 -0.8931 51.1357 171.2416 -66.8122 -128.5341 -8.4282 113.518 -173.8861 5.1373 -0.096 178.9274 174.1864 -4.9568 0.1149 -179.0283 179.7079 -0.4562 0.0737 179.9096 -178.7569 0.8903 0.7086 -179.6442 -0.0446 179.7341 -179.0686 0.7101 -0.3742 179.9917 178.7712 -0.8629 -179.8408 0.3817 0.3233 -179.4542 179.5232 -0.8437 -0.1235 179.5096 164.9696 -17.8738 -82.5861 94.5705 39.3958 -143.4476 174.5216 -4.0279 -60.1172 121.3333 61.7811 -116.7684 60.0888 -61.6595 172.7292 -52.7537 -174.502 59.8867 -178.4316 59.8201 -65.7911</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">248</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= 26106 NPrTT= 132016 LenC2= 21520 LenP2D= 63561.</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= 356 RedAO= T EigKep= 4.68D-04 NBF= 356</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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 20 out of a maximum of 248</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">0.00095 0.00152 0.00303 0.00601 0.00747 0.00994 0.01113 0.01338 0.01532 0.01575 0.01675 0.01788 0.01799 0.01958 0.01986 0.02053 0.02059 0.02080 0.02090 0.02103 0.02108 0.02124 0.02132 0.02133 0.02135 0.02137 0.02150 0.02178 0.02340 0.02673 0.03499 0.03741 0.03914 0.04007 0.05034 0.05514 0.06027 0.06122 0.06389 0.07054 0.07253 0.07295 0.07389 0.07434 0.07543 0.07566 0.08386 0.10589 0.11573 0.11594 0.11745 0.12128 0.13185 0.14314 0.14353 0.14860 0.15262 0.15629 0.15961 0.15967 0.15994 0.15999 0.16000 0.16004 0.16008 0.16026 0.16037 0.16118 0.17222 0.19245 0.22176 0.22314 0.22625 0.22803 0.23108 0.23347 0.23509 0.24180 0.24608 0.24845 0.24890 0.24954 0.24985 0.25004 0.25104 0.25200 0.25271 0.25682 0.26180 0.27185 0.29310 0.30360 0.30616 0.32172 0.32297 0.32344 0.32345 0.32419 0.32470 0.32555 0.32722 0.32874 0.33021 0.33046 0.33653 0.33684 0.33851 0.33919 0.33952 0.33966 0.34543 0.34668 0.34724 0.34903 0.34979 0.35055 0.36640 0.36864 0.38105 0.39353 0.39551 0.39949 0.40757 0.41254 0.41770 0.42416 0.43169 0.44150 0.45106 0.45129 0.45406 0.45681 0.45940 0.46075 0.46280 0.46700 0.47396 0.48615 0.49233 0.65508 0.93413 1.02446 1.04012 3.50857</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.31967122D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00258475 0.00000354 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000101 0.00000022 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="238">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 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</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">0.000240 0.000036 0.009512 0.002586</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">-6.284252e-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 21 22 23 23 23 24 24 24 27 27 27 28 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">19 20 11 23 12 24 25 27 26 28 25 26 11 13 17 12 14 18 15 16 19 31 20 32 21 33 22 34 35 36 37 38 39 40 21 22 41 42 25 43 44 26 45 46 29 47 48 30 49 50 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.8325 1.8331 1.425 1.4525 1.4243 1.4519 1.404 1.5023 1.4033 1.5044 1.2436 1.2438 1.4218 1.4176 1.5138 1.4223 1.4167 1.5124 1.4124 1.4124 1.4074 1.0942 1.4071 1.0944 1.4117 1.0953 1.4128 1.0952 1.1031 1.1057 1.1042 1.1041 1.1025 1.1053 1.4055 1.4055 1.0932 1.0933 1.5364 1.1042 1.1055 1.5348 1.1065 1.1031 1.4642 1.1018 1.106 1.4634 1.1055 1.1024 1.2329</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">11 12 25 26 11 11 13 12 12 14 3 3 9 4 4 10 9 9 19 10 10 20 11 11 21 12 12 22 9 9 9 35 35 36 10 10 10 38 38 39 1 1 13 2 2 14 15 15 19 16 16 20 3 3 3 25 25 43 4 4 4 26 26 45 5 5 7 6 6 8 5 5 5 29 29 47 6 6 6 30 30 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 4 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">23 24 27 28 13 17 17 14 18 18 9 15 15 10 16 16 19 31 31 20 32 32 21 33 33 22 34 34 35 36 37 36 37 37 38 39 40 39 40 40 13 21 21 14 22 22 19 41 41 20 42 42 25 43 44 43 44 44 26 45 46 45 46 46 7 23 23 8 24 24 29 47 48 47 48 48 30 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">117.2871 117.5561 115.8942 115.6712 117.5091 120.8147 121.6754 117.5909 120.9639 121.4311 116.7267 121.3034 121.8087 116.3978 121.6527 121.8101 120.1622 119.6048 120.2297 120.1155 119.3485 120.5237 120.1665 120.7442 119.0755 120.0682 120.7427 119.1776 111.0539 110.9938 110.3606 108.3622 109.2796 106.6643 109.7614 110.9881 111.2669 108.9562 106.9755 108.7817 118.8277 118.8577 122.3145 118.7946 118.8597 122.342 118.0231 120.4438 121.5304 118.066 120.898 121.0327 111.9072 106.5008 113.2436 108.2645 108.5596 108.1783 111.6833 113.416 106.1919 108.6126 108.8597 107.9083 124.0871 108.1111 127.7753 124.45 108.5261 127.016 112.8287 103.1728 108.5998 111.8971 109.9792 110.1433 111.928 108.2747 104.1828 110.6698 111.2646 110.3084</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">27 28 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">29 30 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">30 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">1 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.8084</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0003</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.0579</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">23 23 11 11 11 24 24 12 12 12 27 27 25 25 25 28 28 26 26 26 13 13 17 17 11 11 17 17 11 11 11 13 13 13 14 14 18 18 12 12 18 18 12 12 12 14 14 14 3 3 9 9 4 4 10 10 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 1 1 13 13 2 2 14 14 3 3 43 43 44 44 4 4 45 45 46 46 5 5 5 47 47 47 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">11 11 23 23 23 12 12 24 24 24 25 25 27 27 27 26 26 28 28 28 11 11 11 11 13 13 13 13 17 17 17 17 17 17 12 12 12 12 14 14 14 14 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">9 15 25 43 44 10 16 26 45 46 7 23 29 47 48 8 24 30 49 50 3 15 3 15 19 31 19 31 35 36 37 35 36 37 4 16 4 16 20 32 20 32 38 39 40 38 39 40 21 33 21 33 22 34 22 34 1 21 1 21 2 22 2 22 19 41 19 41 20 42 20 42 15 41 15 41 16 42 16 42 5 7 5 7 5 7 6 8 6 8 6 8 6 49 50 6 49 50 6 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">131.4552 -53.0798 -87.0824 154.7902 36.0167 -133.779 50.4401 77.3545 -45.772 -164.1108 -1.2301 177.0251 79.4399 -159.6233 -42.7557 -0.6225 -179.6562 -97.138 25.115 142.5314 176.5801 1.1397 -3.7414 -179.1818 -0.0612 179.2787 -179.7368 -0.3969 -172.4298 66.9545 -51.0819 7.2351 -113.3805 128.583 -176.2518 -0.478 5.0898 -179.1365 -0.3001 -179.0334 178.3518 -0.3815 53.2538 173.7528 -64.9581 -125.3527 -4.8537 116.4354 -176.5845 2.0501 -1.3513 177.2833 176.5025 -2.2509 0.9501 -177.8033 179.0396 -0.832 -0.2961 179.8323 -178.6608 0.629 0.0574 179.3473 0.4428 179.8515 -178.2145 1.1942 -0.6142 -179.9556 178.1587 -1.1827 -179.2356 1.3624 0.636 -178.766 179.1266 -1.5329 -0.1628 179.1777 171.1846 -10.6436 -71.7443 106.4275 45.4725 -136.3557 -178.7364 2.2617 -52.921 128.077 64.3316 -114.6704 58.5649 -62.8945 175.5188 -58.4945 -179.9539 58.4594 179.4582 57.9988</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.406432"
                                 y3="-1.995682"
                                 z3="2.146057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.341934"
                                 y3="-0.217793"
                                 z3="-2.473768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.205674"
                                 y3="-3.701853"
                                 z3="-1.059995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.367126"
                                 y3="3.792205"
                                 z3="0.60978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.376074"
                                 y3="-0.982243"
                                 z3="-1.883376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.181808"
                                 y3="3.317868"
                                 z3="0.927794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.598539"
                                 y3="-2.429839"
                                 z3="-0.154431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.533696"
                                 y3="2.026724"
                                 z3="1.79124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.22031"
                                 y3="-3.318089"
                                 z3="1.093733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.691987"
                                 y3="1.804583"
                                 z3="0.55495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.1313"
                                 y3="-3.199569"
                                 z3="-0.310595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.98957"
                                 y3="2.802014"
                                 z3="-0.162706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.901553"
                                 y3="-2.939504"
                                 z3="1.8473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.436927"
                                 y3="0.878614"
                                 z3="-0.18685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.015122"
                                 y3="-2.726248"
                                 z3="-0.959462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.005317"
                                 y3="2.881857"
                                 z3="-1.558005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.446985"
                                 y3="-3.842009"
                                 z3="1.748835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.628088"
                                 y3="1.747759"
                                 z3="2.037821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.039313"
                                 y3="-2.463166"
                                 z3="1.194564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.440356"
                                 y3="0.95735"
                                 z3="-1.581659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.121538"
                                 y3="-2.351224"
                                 z3="-0.195344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.741087"
                                 y3="1.939907"
                                 z3="-2.28329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.865849"
                                 y3="-2.753246"
                                 z3="-1.908432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.028774"
                                 y3="3.999363"
                                 z3="0.364801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.014602"
                                 y3="-2.101816"
                                 z3="-1.151846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.855321"
                                 y3="2.968917"
                                 z3="1.11811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.483649"
                                 y3="-0.166508"
                                 z3="-1.39609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.205212"
                                 y3="2.435859"
                                 z3="1.486358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.023942"
                                 y3="0.756373"
                                 z3="-0.389245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.646757"
                                 y3="1.519298"
                                 z3="0.466196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.87868"
                                 y3="-3.01272"
                                 z3="2.935179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.002263"
                                 y3="0.097286"
                                 z3="0.326218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.049767"
                                 y3="-2.666328"
                                 z3="-2.045788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.465146"
                                 y3="3.67292"
                                 z3="-2.073585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.658529"
                                 y3="-3.347862"
                                 z3="2.705542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.364197"
                                 y3="-4.922096"
                                 z3="1.939924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.342156"
                                 y3="-3.704246"
                                 z3="1.109026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.573158"
                                 y3="1.765834"
                                 z3="2.379953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.088851"
                                 y3="0.843304"
                                 z3="2.455771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.11718"
                                 y3="2.620732"
                                 z3="2.494481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.028482"
                                 y3="-1.983292"
                                 z3="-0.677317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.771057"
                                 y3="1.978022"
                                 z3="-3.371247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.265232"
                                 y3="-3.389031"
                                 z3="-2.728504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.174177"
                                 y3="-1.996003"
                                 z3="-2.323431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.276347"
                                 y3="3.990895"
                                 z3="-0.713325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.197088"
                                 y3="5.017899"
                                 z3="0.778749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.806258"
                                 y3="0.342961"
                                 z3="-2.3310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.285189"
                                 y3="-0.835295"
                                 z3="-1.010236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.794612"
                                 y3="1.907069"
                                 z3="2.377329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.99556"
                                 y3="3.15825"
                                 z3="1.785514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 20 Cl 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">431.1377999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H20Cl2O6/c1-15-11-17(23)5-7-19(15)29-13-21(25)27-9-3-4-10-28-22(26)14-30-20-8-6-18(24)12-16(20)2/h5-8,11-12H,9-10,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,29,30,21,22,15,16,27,28,13,14,23,24,9,10,19,20,11,12,25,26,1,2,7,8,5,6,3,4/E:(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)/CRV:3.2,4.2,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50ClClOOOOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s9;s4s10;s9;s10;s11;s12;s9;s10;s1s13;s2s14;s15s19;s16s20;s3;s4;s5s7s23;s6s8s24;s5;s6;s27;s28s29;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s23;s24;s24;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.968055"
                                 y3="0.289262"
                                 z3="-2.416769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.320126"
                                 y3="-0.800187"
                                 z3="-1.014725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.863635"
                                 y3="2.154844"
                                 z3="2.147912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.096188"
                                 y3="3.334973"
                                 z3="1.538583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 20 Cl 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">431.1377999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H20Cl2O6/c1-15-11-17(23)5-7-19(15)29-13-21(25)27-9-3-4-10-28-22(26)14-30-20-8-6-18(24)12-16(20)2/h5-8,11-12H,9-10,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,29,30,21,22,15,16,27,28,13,14,23,24,9,10,19,20,11,12,25,26,1,2,7,8,5,6,3,4/E:(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)/CRV:3.2,4.2,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50ClClOOOOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s9;s4s10;s9;s10;s11;s12;s9;s10;s1s13;s2s14;s15s19;s16s20;s3;s4;s5s7s23;s6s8s24;s5;s6;s27;s28s29;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s23;s24;s24;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 5.220681 0.000000 6.037400 6.880921 0.000000 6.758164 6.036876 8.545513 0.000000 8.222594 7.813643 3.670837 7.557783 0.000000 8.293023 8.213180 7.729721 3.676474 5.547003 0.000000 7.340891 8.442186 2.871400 8.039060 2.339841 6.065949 0.000000 6.076402 6.906775 6.779026 2.842831 5.786760 2.343326 5.696977 0.000000 4.127216 6.765284 2.423802 7.931673 5.252932 7.609883 3.782812 6.042598 0.000000 4.623525 4.126029 7.422793 2.419285 7.488921 5.281595 7.696556 3.574582 6.541846 0.000000 4.614151 5.969805 1.425038 7.693172 4.390230 7.381274 3.501528 6.053927 1.421833 6.324995 0.000000 5.909463 4.614725 7.729675 1.424270 7.112950 4.385611 7.669754 3.262046 7.205402 1.422341 6.826531 0.000000 2.797503 6.345743 3.712201 7.486284 6.306600 7.726300 4.952825 5.830744 1.417583 5.858632 2.427568 6.750164 0.000000 4.081261 2.797328 6.989148 3.708708 7.530401 6.329442 7.785033 4.648512 6.209272 1.416727 5.849116 2.428323 5.510183 0.000000 4.104813 4.572374 2.473252 7.041463 4.825202 7.313079 4.517213 5.907271 2.476557 5.446133 1.412370 5.991310 2.821722 4.751443 0.000000 6.615048 4.106807 7.657540 2.476871 6.802434 4.776500 7.754548 4.161420 7.551397 2.477080 6.912442 1.412442 7.277301 2.823572 5.955577 0.000000 5.351708 8.260236 2.839545 8.953410 5.466881 8.117480 3.497656 6.732504 1.513772 7.796498 2.553084 8.383416 2.560213 7.606643 3.860700 8.776923 0.000000 4.322984 5.345905 7.925200 2.836071 8.190252 5.517294 8.013226 3.480999 6.626382 1.512383 6.732186 2.554184 5.748597 2.555205 6.062732 3.861116 7.750627 0.000000 1.832476 5.042398 4.205116 6.789943 6.588540 7.630904 5.688734 5.647952 2.448544 4.874579 2.781832 5.879815 1.407440 4.308427 2.415084 6.351611 3.847088 4.927495 0.000000 5.036036 1.833069 6.888870 4.204049 7.213609 6.581091 7.844447 5.291872 6.587553 2.446972 5.928412 2.781867 6.125972 1.407145 4.685675 2.416605 8.018258 3.842329 4.914904 0.000000 2.796345 3.960837 3.759103 6.549970 5.962523 7.440803 5.538622 5.700488 2.871346 4.625876 2.447732 5.454458 2.463996 3.823214 1.411663 5.624337 4.385029 5.107080 1.405511 4.042361 0.000000 6.246866 2.796872 7.237682 3.761408 6.851671 5.920154 7.840718 5.116887 7.261881 2.870149 6.479437 2.447612 6.996247 2.464026 5.330870 1.412846 8.603535 4.382286 5.927296 1.405469 4.988212 0.000000 6.875409 6.853486 1.452503 8.154042 2.381775 7.028617 2.499594 6.483016 3.592300 7.347927 2.457308 7.386507 4.782810 7.010333 3.038155 7.131082 4.003872 8.027412 5.081078 6.718792 4.394685 6.784875 0.000000 7.619003 6.884176 8.440112 1.451944 6.868997 2.386124 7.506017 2.490231 8.081696 3.604620 7.789057 2.459682 7.862560 4.796006 7.310256 3.029970 8.944513 4.018036 7.361088 5.088607 7.078551 4.393043 7.865985 0.000000 7.352350 7.688381 2.477012 7.797273 1.403988 6.048879 1.243608 5.786381 3.993987 7.394185 3.260279 7.281479 5.163098 7.350684 4.009068 7.155166 4.089265 7.939133 5.638082 7.201627 5.182506 7.111106 1.536410 7.286784 0.000000 7.124288 7.186577 7.445618 2.471929 5.884072 1.403322 6.219636 1.243817 7.024813 3.939143 6.856443 3.164036 6.918913 5.068028 6.626276 3.835244 7.720241 4.116599 6.661119 5.486206 6.523352 4.994299 6.927539 1.534792 6.172106 0.000000 9.096746 8.909184 4.932185 7.637552 1.502306 4.967039 2.775846 5.685768 6.199512 7.995903 5.571029 7.467943 7.190476 8.281716 6.085699 7.261472 6.216138 8.572342 7.567134 8.071318 7.096805 7.577618 3.786883 6.713635 2.463807 5.630282 0.000000 8.399951 8.929658 7.192762 4.929265 4.960993 1.504404 5.113708 2.778375 7.092946 6.165866 6.992539 5.500194 7.377083 7.115759 7.213732 5.929240 7.337304 6.252622 7.556327 7.426684 7.497377 6.913598 6.539744 3.790504 5.337056 2.462048 4.158670 0.000000 8.619068 8.657597 5.473445 6.484721 2.471380 3.566792 3.214049 4.426544 6.216685 7.104445 5.767849 6.513920 6.975289 7.607107 6.175822 6.489265 6.336488 7.558060 7.285483 7.560141 6.943335 7.038547 4.504914 5.479735 3.161172 4.308007 1.464217 2.695486 0.000000 8.413019 8.661455 6.177606 5.649224 3.569400 2.459487 3.983980 3.508997 6.502876 6.540319 6.216569 5.900795 7.041742 7.247922 6.530121 6.068221 6.693748 6.851857 7.288761 7.358661 7.071315 6.827309 5.363165 4.568207 4.084326 3.307370 2.696931 1.463403 1.232888 0.000000 2.917548 7.204991 4.596153 7.917089 7.110042 8.145803 5.525778 6.153901 2.177010 6.344941 3.425229 7.310776 1.094202 6.124379 3.915816 7.992582 2.773575 5.977264 2.174597 6.906511 3.448629 7.813372 5.704573 8.320850 5.928896 7.322739 7.860654 7.722864 7.556051 7.523989 0.000000 3.225945 2.922294 7.009837 4.588821 8.053288 7.144044 8.056338 5.250956 5.961793 2.173658 5.751337 3.424316 5.078329 1.094437 4.660623 3.917911 7.386232 2.762382 3.784641 2.177658 3.493337 3.450835 7.250116 5.717635 7.696362 5.851983 8.880039 7.803696 8.255167 7.926891 5.611501 0.000000 4.963041 4.208893 2.726981 7.196158 4.626506 7.474608 4.824535 6.318466 3.467850 5.691646 2.185400 6.063241 3.916581 4.899835 1.095262 5.769482 4.737246 6.538872 3.407652 4.511430 2.166823 4.996615 2.880510 7.413334 4.052194 6.863732 5.996694 7.476344 6.223759 6.683718 5.010646 4.953472 0.000000 7.661384 4.965716 8.194936 2.733516 6.851931 4.541350 8.045461 4.485446 8.297868 3.468483 7.595745 2.185422 8.143803 3.918465 6.710925 1.095230 9.446101 4.738706 7.301076 3.409559 6.536895 2.168969 7.498658 2.858827 7.405385 3.859465 7.164350 5.808866 6.378883 5.947605 8.872391 5.012842 6.437473 0.000000 5.279155 8.820810 3.926635 9.143822 6.332561 8.371828 4.243714 6.846749 2.169800 7.998892 3.464712 8.674938 2.664037 7.907083 4.643804 9.226011 1.103079 7.742139 4.065957 8.488545 4.898926 9.140063 5.051956 9.184970 4.989736 7.923266 6.929333 7.553547 6.885964 7.090225 2.420077 7.610076 5.610971 9.931878 0.000000 5.984599 8.734329 2.888343 9.935490 5.898725 9.097162 4.007741 7.781503 2.171060 8.688773 2.920678 9.289325 3.248833 8.375605 4.240692 9.591639 1.105733 8.712443 4.460399 8.691190 4.887015 9.303628 4.184893 9.933027 4.496670 8.735114 6.746124 8.301284 7.065617 7.551394 3.474921 8.110168 5.009787 10.260329 1.791062 0.000000 6.073414 8.569774 2.720769 8.784456 4.664151 7.518899 2.515390 6.401195 2.161893 7.902272 2.805697 8.313233 3.326650 7.839108 4.164049 8.659339 1.104168 7.912881 4.509542 8.183611 4.876205 8.596923 3.564627 8.599237 3.301725 7.296381 5.271125 6.615632 5.440690 5.871591 3.609567 7.767155 4.912085 9.220542 1.800076 1.772586 0.000000 4.565013 6.034514 7.597762 2.748034 7.655509 4.736426 7.344241 2.572549 6.275164 2.153022 6.476774 2.811054 5.501087 3.298852 6.015650 4.157472 7.248808 1.104106 4.926090 4.479839 5.218230 4.854273 7.669378 3.609203 7.393114 3.372513 7.897442 5.334127 6.801690 6.019884 5.666941 3.569948 6.563840 4.911304 7.192888 8.270781 7.308126 0.000000 3.415566 5.265821 7.790332 3.924136 8.544782 6.410946 8.158793 4.227248 6.260880 2.167351 6.494027 3.465261 5.210833 2.653832 5.825415 4.641822 7.416538 1.102549 4.332511 4.055567 4.698969 4.891529 8.085410 5.076847 8.127302 5.030408 9.044075 6.992667 8.122204 7.500689 5.351805 2.400881 6.407890 5.610216 7.339878 8.332168 7.726915 1.795983 0.000000 5.206970 6.011247 9.021517 2.851955 9.126781 5.900279 9.010878 4.069727 7.712580 2.172955 7.837095 2.912306 6.801637 3.265665 7.151183 4.244258 8.805809 1.105329 5.980882 4.479044 6.173811 4.901140 9.085248 4.151479 8.948704 4.518407 9.420584 6.767516 8.327157 7.524421 6.961143 3.493159 7.591959 5.010383 8.747521 9.781124 8.955839 1.775789 1.795023 0.000000 2.939853 2.930614 4.648532 6.307281 6.557730 7.676313 6.427165 5.953862 3.964456 4.205590 3.440657 5.076953 3.456822 3.147070 2.179828 5.140627 5.478118 4.871829 2.185741 3.230658 1.093168 4.324800 5.110265 6.988243 5.950361 6.668940 7.704834 7.935864 7.505350 7.578901 4.352853 2.774048 2.497940 6.104724 5.973205 5.957301 5.950278 5.201638 4.469528 5.868382 0.000000 7.073519 2.931320 7.466469 4.657318 6.923491 6.499769 8.172898 5.975991 7.803444 3.963422 6.863618 3.443957 7.672340 3.453561 5.682667 2.185855 9.135765 5.475601 6.617146 2.180615 5.525504 1.093332 6.886434 5.110875 7.311466 5.742096 7.710021 7.484578 7.327171 7.250650 8.562384 4.351123 5.146247 2.508371 9.766737 9.755337 9.093953 5.927459 5.963720 5.975010 4.836700 0.000000 7.829109 7.526633 2.059149 9.128858 2.716782 7.882930 3.104969 7.513781 4.442098 8.354229 3.317336 8.342227 5.697934 7.955459 3.875514 7.973318 4.680730 9.093662 6.018749 7.547579 5.278618 7.556841 1.104197 8.789548 2.154805 7.884502 4.099246 7.361762 5.090582 6.085742 6.605794 8.198978 3.547080 8.273050 5.763365 4.635170 4.226699 8.756707 9.151800 10.146822 5.942238 7.529968 0.000000 6.613044 5.907639 2.144617 7.465294 2.514364 6.668826 3.252464 6.126096 3.953162 6.625175 2.648948 6.600468 4.915559 6.218188 2.677691 6.213799 4.692186 7.463920 4.905556 5.783762 3.980621 5.783227 1.105531 7.241762 2.159634 6.476225 3.980063 6.414777 4.539411 5.303267 5.924032 6.541027 2.225282 6.575726 5.695944 4.974274 4.364310 7.209831 7.577745 8.498152 4.505169 5.819908 1.789726 0.000000 8.127666 6.719901 8.386149 2.146947 6.523811 2.575732 7.499043 3.212954 8.337207 4.043762 7.861821 2.709643 8.251164 5.022462 7.321650 2.719546 9.229582 4.773509 7.710575 5.004554 7.235420 4.050583 7.653715 1.106494 7.121913 2.159620 6.394147 4.017466 5.280858 4.524414 8.824414 6.037043 7.263577 2.199252 9.589907 10.159138 8.833894 4.481883 5.801262 4.974068 7.095047 4.566583 8.493441 6.950270 0.000000 8.465103 7.873116 9.446007 2.053820 7.733265 2.668258 8.330269 3.148340 9.022592 4.425771 8.805010 3.337429 8.771405 5.700938 8.375819 3.947864 9.813734 4.615713 8.313950 6.057724 8.114028 5.348831 8.864889 1.103085 8.189071 2.160305 7.418405 4.083370 6.107973 5.086363 9.149909 6.589422 8.506664 3.654373 9.985826 10.830154 9.438698 4.173223 5.700912 4.520958 8.028483 6.039841 9.780810 8.280332 1.786548 0.000000 9.965938 9.279376 5.696075 8.045773 2.055547 5.336439 3.793643 6.366202 7.160096 8.551114 6.407311 7.883989 8.155699 8.821705 6.800698 7.514140 7.231685 9.245921 8.439806 8.469012 7.846334 7.824986 4.409905 7.040287 3.299540 6.122867 1.101789 4.694461 2.135689 3.272460 8.875803 9.497917 6.559829 7.275125 7.987618 7.703147 6.302455 8.619797 9.784394 10.050776 8.363927 7.824244 4.535885 4.475683 6.566823 7.704626 0.000000 9.483777 9.747412 5.026905 8.477699 2.130778 5.664554 2.532214 6.293263 6.261210 8.784519 5.790979 8.350332 7.345897 9.076564 6.528102 8.242875 6.008563 9.237582 7.912004 8.953447 7.576721 8.553854 4.049194 7.558087 2.615709 6.355619 1.106042 4.626003 2.115171 3.237771 7.924345 9.596169 6.543735 8.195110 6.673902 6.468305 4.974845 8.498651 9.644192 10.105740 8.293983 8.727345 4.257634 4.509606 7.332224 8.218378 1.810133 0.000000 7.717559 8.866620 6.982835 4.907648 5.294170 2.127964 4.979346 2.347766 6.538628 5.900367 6.642893 5.469381 6.707002 6.873768 6.938229 6.116242 6.736679 5.757141 6.969281 7.373233 7.100931 7.059737 6.547133 4.007610 5.383218 2.518701 4.644336 1.105453 3.241323 2.122646 6.931987 7.438960 7.356134 6.179352 6.820589 7.755512 6.088217 4.750673 6.398070 6.301806 7.605948 7.748968 7.450915 6.498848 4.477421 4.319870 5.361464 4.976829 0.000000 9.432546 9.975927 8.134163 5.644545 5.685479 2.071511 5.854835 3.701620 8.075153 7.111792 8.011504 6.374627 8.385312 8.128281 8.288446 6.796692 8.203252 7.134172 8.620300 8.438592 8.593283 7.855402 7.439962 4.399715 6.146301 3.250204 4.659425 1.102381 3.256492 2.127663 8.674573 8.834435 8.539597 6.564835 8.373872 9.152361 7.423455 6.192285 7.910542 7.547713 9.037675 8.394583 8.195850 7.367267 4.606520 4.445455 5.067674 5.011682 1.811953 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1215433 0.1096734 0.0758489</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= 317 318 321 321 323 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 26106 NPrTT= 132016 LenC2= 21112 LenP2D= 61777.</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= 356 RedAO= T EigKep= 5.36D-04 NBF= 356</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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= 318 318 321 321 321 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">-2219.32107084600</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.27861519281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.042455653192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.64793187058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.369316677773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.47622506013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.171706810448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.83865779600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.362432735872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.86425902461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025601228605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.86527493098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001015906374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.86547962482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204693840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.86550636012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026735301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.86562915525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122795132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.86563060853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001453280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.86562802734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002581194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.86563731418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009286836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.86563753498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.86563754120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.86563754207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.86563754206</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">-2219.86563754216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</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">-2219.86563754</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.212912088031e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.172316755488e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.040478970577e+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=      403130 IEndB=      403130 NGot=   402653184 MDV=   402393787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402393787 LenY=   402266610</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.98125024e+00 1.19015001e+00 -7.65927539e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">17 17 8 8 8 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037286042 0.010495113 0.026210487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025039615 -0.031955490 -0.024935439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001469841 -0.010719578 0.000764812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007342594 0.004247431 0.004665423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014271658 0.001181692 -0.020711587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000933645 0.021115060 -0.011083448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027004732 -0.025641608 0.056581939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027833346 -0.050266663 0.034297505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003124854 0.002183205 -0.001790079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000404248 0.000820043 -0.004008279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000141594 -0.005475869 0.005423961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006248160 -0.003061838 0.005610120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001076361 0.000425544 0.002097647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001845002 -0.002021913 0.002059101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000042605 0.001036168 -0.002979001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002165492 0.001911630 -0.001335933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019950097 -0.005225270 -0.000189114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006380718 0.000426380 0.018001312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018381587 -0.007249481 -0.012786584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011785564 0.016838801 0.012181279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005707065 0.003471015 -0.005557105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002554764 0.001746540 -0.007611739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002368508 -0.014391704 -0.007813470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006348739 0.014764619 0.006452142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020686007 0.023835584 -0.053135781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026057483 0.044285674 -0.030376426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014599278 -0.002176852 -0.013544385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005755505 0.007061455 0.017187068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016298086 -0.019681816 -0.021811211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005662883 0.018774378 0.027025964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027302 0.000036089 0.002605136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000396326 -0.000226566 0.000704478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000909327 -0.000634956 -0.004435984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001420627 0.004109380 -0.002813497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002221230 0.001851804 0.004853402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000819672 -0.004713622 0.001669682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005130912 -0.001070948 0.003064544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003907433 0.000791357 -0.001796468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003232895 -0.002601674 -0.002184505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001652191 0.003639081 0.001676667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001320454 -0.000185528 -0.000585440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000643997 -0.000476744 -0.003300270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002863136 0.009546904 -0.000870224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004135126 0.001233728 0.000300218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004078237 -0.000302562 0.001431195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009116144 -0.005979209 -0.003840184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003829972 -0.000073334 0.008173073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001088698 0.004763844 -0.000693057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003475998 0.002095918 -0.003848603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000150626 -0.008555214 0.001000658</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056581939</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013878789</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89950528501</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89959017151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084886500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89958495248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005219032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89966355391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078601435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89966739632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003842405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89966404370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003352615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89966958020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005536493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89966971119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89966971448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89966971492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89966971508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89966971507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-2219.89966972</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.211096590788e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.152533748910e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.942734417612e+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=      403130 IEndB=      403130 NGot=   402653184 MDV=   402393787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402393787 LenY=   402266610</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="356">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356</array>
                     <array dataType="xsd:string" dictRef="x:label" size="356">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="356">-100.702804 -100.697873 -18.829965 -18.829408 -18.799218 -18.795572 -18.786480 -18.785220 -10.050427 -10.048696 -10.002273 -9.999624 -9.986144 -9.983087 -9.968819 -9.964965 -9.964453 -9.960202 -9.941238 -9.939623 -9.925269 -9.923256 -9.922561 -9.921661 -9.916177 -9.915659 -9.914956 -9.913798 -9.881757 -9.880246 -9.181768 -9.176806 -7.007334 -7.002408 -6.993973 -6.993542 -6.988943 -6.988632 -1.031222 -1.030097 -0.977182 -0.973533 -0.954893 -0.953676 -0.808819 -0.804277 -0.764349 -0.760401 -0.751905 -0.730744 -0.709284 -0.705557 -0.700705 -0.687850 -0.662765 -0.651028 -0.637415 -0.621035 -0.618020 -0.569753 -0.563463 -0.546261 -0.539874 -0.523364 -0.520607 -0.490404 -0.488262 -0.483765 -0.478159 -0.474957 -0.465952 -0.452881 -0.446240 -0.440361 -0.437537 -0.431436 -0.428924 -0.423250 -0.421046 -0.411391 -0.408887 -0.401167 -0.397358 -0.379676 -0.376774 -0.375537 -0.372546 -0.364268 -0.362970 -0.350513 -0.348813 -0.341989 -0.338357 -0.337102 -0.333725 -0.330999 -0.328586 -0.321929 -0.320013 -0.312393 -0.307965 -0.287537 -0.285710 -0.281831 -0.277635 -0.269075 -0.268425 -0.264242 -0.261580 -0.260597 -0.255870 -0.248889 -0.243634 -0.230955 -0.226213 -0.203088 -0.199950 -0.068737 -0.066948 -0.055775 -0.048528 -0.043150 -0.040029 -0.035900 -0.025640 -0.015987 -0.011290 0.032647 0.038089 0.064120 0.067540 0.077170 0.083778 0.084466 0.088038 0.093499 0.099815 0.110516 0.112353 0.120185 0.122597 0.126814 0.130286 0.131058 0.134766 0.137417 0.141512 0.144558 0.146316 0.148891 0.154860 0.162203 0.165125 0.169525 0.174732 0.178410 0.180814 0.181277 0.183614 0.188280 0.189716 0.195467 0.209451 0.211712 0.216070 0.219168 0.224928 0.229983 0.231625 0.238419 0.243180 0.248410 0.251625 0.255765 0.259903 0.265381 0.266608 0.273860 0.276172 0.280433 0.286688 0.295076 0.298955 0.300902 0.302929 0.307358 0.312941 0.316588 0.320611 0.334555 0.339829 0.348476 0.351713 0.356772 0.360893 0.363086 0.368338 0.371200 0.374930 0.375950 0.378565 0.379260 0.386334 0.389173 0.394563 0.400512 0.406428 0.407497 0.410700 0.421366 0.428477 0.431381 0.433604 0.439556 0.443381 0.447599 0.458430 0.461224 0.463989 0.480785 0.488762 0.492963 0.495272 0.501565 0.508896 0.515778 0.518725 0.529110 0.538830 0.549466 0.561758 0.570870 0.577605 0.586193 0.600867 0.606677 0.614273 0.617237 0.625795 0.636572 0.642541 0.646828 0.655136 0.662039 0.666501 0.678422 0.687924 0.696811 0.711611 0.724387 0.739326 0.747718 0.752675 0.756809 0.764943 0.780051 0.794605 0.804115 0.813587 0.818774 0.828627 0.834505 0.845961 0.863240 0.878391 0.881697 0.883485 0.896075 0.903514 0.910212 0.915489 0.918206 0.926122 0.932826 0.948800 0.951785 0.967111 0.973139 0.984764 0.990250 0.999590 1.010876 1.017031 1.031415 1.041197 1.052592 1.071452 1.077410 1.092662 1.105616 1.106912 1.124537 1.135546 1.151250 1.158339 1.166857 1.178553 1.191469 1.199176 1.207483 1.226629 1.248829 1.251519 1.270006 1.301792 1.306115 1.312282 1.322641 1.330501 1.350991 1.433865 1.450187 1.648404 1.658034 1.684699 1.710201 1.737068 1.744531 5.891047 5.894505 5.910617 5.916664 5.923016 5.934261 8.810388 8.817197 22.268284 22.275699 22.309017 22.365291 22.370451 22.509587 22.516255 22.519338 22.556206 22.565334 22.575752 22.584342 22.585735 22.643803 22.646879 22.653510 22.657971 22.691165 22.697302 22.780419 22.785339 22.821084 41.476703 41.486522 41.511190 41.511524 41.546812 41.548103 217.711607 217.718621</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="356">137.016913 137.016925 29.115866 29.115753 29.116715 29.116825 29.116754 29.116782 15.956845 15.956825 15.959170 15.958938 15.957018 15.956962 15.955948 15.955939 15.956380 15.956366 15.946298 15.959131 15.955264 15.955427 15.954966 15.954589 15.954336 15.953887 15.954498 15.954200 15.955630 15.955548 21.398174 21.398219 20.479440 20.479412 20.497265 20.497571 20.497430 20.497538 2.480706 2.482834 2.524998 2.524051 2.825725 2.824718 1.887608 1.874317 2.251595 2.233915 1.803916 1.716450 1.671144 1.653245 1.724011 1.849700 2.001579 1.956513 1.792630 1.542009 1.588251 1.738978 1.646055 1.656077 1.730729 1.774561 1.760243 1.465284 1.459793 1.413084 1.367152 1.383993 1.343887 1.404790 1.353981 1.606372 1.624574 1.518374 1.431078 1.690872 1.802335 1.815929 1.780520 1.410557 1.386147 1.520391 1.398078 1.396641 1.252457 1.399857 1.402844 1.585279 1.549309 2.165190 2.085683 1.224968 1.206929 1.545688 1.561782 1.460231 1.449362 1.714949 1.773845 2.361399 2.276785 2.032921 2.038351 2.276149 1.627516 2.356243 2.063699 2.145434 1.976931 2.169931 2.123184 1.212872 1.233818 1.841153 1.841391 2.211680 2.263882 1.882549 1.434952 1.487105 1.667737 1.653939 1.721579 2.645415 2.640493 2.154869 2.090778 1.799708 1.823211 1.675237 1.715068 1.731396 1.581436 1.594848 1.769843 1.683175 1.343832 1.662818 1.478019 1.337332 1.547366 1.389188 1.642332 1.266506 1.456051 1.360860 1.687812 1.437682 1.324812 1.543574 1.493201 1.263510 1.146083 1.349861 1.454997 1.364157 1.376946 1.206582 1.655214 1.882501 1.642349 1.807630 1.720824 1.499716 1.331618 1.218567 1.367222 1.437617 1.514174 1.575352 1.553831 1.471518 1.467413 1.493256 1.458948 1.331706 1.531273 1.445042 1.514306 1.682589 1.871160 1.956748 1.802189 1.602193 1.602874 1.452179 1.727786 1.645949 1.523041 1.852356 1.591259 1.790622 1.692847 1.633031 2.065652 1.905982 2.192175 1.831668 2.047022 1.864168 2.014691 1.831804 2.036735 1.953633 1.939374 1.860569 1.779474 2.052324 1.987562 1.752056 1.679802 1.966678 2.082628 1.998465 1.864780 2.335739 2.184512 2.062034 2.024108 2.769066 1.825333 2.001291 2.118628 2.618334 1.746297 2.446095 2.073659 2.071026 2.479884 2.225510 2.142630 2.404192 2.172125 2.337429 2.907779 2.702537 2.588995 2.416828 2.468774 2.739818 2.656791 2.851467 2.455595 2.552055 2.373091 3.043951 2.862666 2.639392 2.641919 2.580662 2.541133 2.632890 2.691640 2.519043 2.823526 2.666536 2.771083 2.717774 2.802415 2.803924 2.866674 2.753505 2.965027 2.753567 2.822519 2.839559 2.986400 2.865045 3.030259 3.058663 2.906992 2.790317 2.932529 2.947429 2.878418 2.947361 2.936732 2.888689 2.956123 2.989318 3.089058 2.987291 2.985167 2.789847 2.797728 2.708623 2.866512 2.854757 2.808306 3.167310 2.972344 3.163127 3.154171 3.055106 2.880439 3.189496 2.813740 2.847424 2.883340 2.915349 2.883659 3.053005 2.852955 2.723124 2.761287 2.818374 2.934058 2.848335 2.996794 2.995622 5.026733 5.127931 5.278089 5.122944 5.399852 5.401512 16.518320 16.518314 16.572091 16.563584 16.514182 16.526481 34.858449 34.861527 57.407038 57.407571 57.383946 57.406106 57.406054 57.405991 57.399208 57.399476 57.388849 57.388634 57.406435 57.374013 57.404893 57.402154 57.400617 57.391966 57.392952 57.392591 57.392834 57.384328 57.384502 57.447629 105.849516 105.848348 105.842981 105.842375 105.842311 105.842095 561.921549 561.925819</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.211096590788D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18886.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Nov  6 12:52:38 2017</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 Cl O O O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.032924 -0.031591 -0.273863 -0.272583 -0.241253 -0.239697 -0.188491 -0.189016 0.357685 0.372912 0.206237 0.243278 -0.334808 -0.344075 -0.396035 -0.362773 -0.839454 -0.846189 -0.157434 -0.162473 -0.142986 -0.229437 -0.419173 -0.424475 0.279467 0.276155 -0.409035 -0.410686 0.051047 0.078242 0.262604 0.274546 0.250320 0.238482 0.219040 0.235081 0.298916 0.290760 0.229730 0.236777 0.256681 0.253267 0.259834 0.248564 0.240414 0.265387 0.247783 0.258687 0.265548 0.251006</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.23438932e+00 1.30214539e+00 -8.34908303e-01</array>
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                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">431.1377999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H20Cl2O6/c1-15-11-17(23)5-7-19(15)29-13-21(25)27-9-3-4-10-28-22(26)14-30-20-8-6-18(24)12-16(20)2/h5-8,11-12H,9-10,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,29,30,21,22,15,16,27,28,13,14,23,24,9,10,19,20,11,12,25,26,1,2,7,8,5,6,3,4/E:(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)/CRV:3.2,4.2,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50ClClOOOOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s9;s4s10;s9;s10;s11;s12;s9;s10;s1s13;s2s14;s15s19;s16s20;s3;s4;s5s7s23;s6s8s24;s5;s6;s27;s28s29;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s23;s24;s24;s27;s27;s28;s28;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000203493</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Nov-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(C22H20Cl2O6)]</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="3.46896"
                        y3="-2.25548"
                        z3="2.23737"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.29612"
                        y3="-0.23443"
                        z3="-2.50465"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.34748"
                        y3="-3.88042"
                        z3="-1.02018"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.44602"
                        y3="4.00867"
                        z3="0.70735"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.45984"
                        y3="-1.05072"
                        z3="-2.02307"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.20753"
                        y3="3.59933"
                        z3="0.72974"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.51292"
                        y3="-2.27556"
                        z3="-0.03013"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.5569"
                        y3="2.26703"
                        z3="1.72553"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2180"
                        y3="-3.73553"
                        z3="1.11946"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.83406"
                        y3="2.02911"
                        z3="0.61991"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.21885"
                        y3="-3.43821"
                        z3="-0.27094"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.05966"
                        y3="2.99406"
                        z3="-0.08168"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.92965"
                        y3="-3.36926"
                        z3="1.86665"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.52201"
                        y3="1.05653"
                        z3="-0.14685"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.88545"
                        y3="-2.82359"
                        z3="-0.90145"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.97839"
                        y3="3.00101"
                        z3="-1.49176"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.40677"
                        y3="-4.41147"
                        z3="1.76863"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.89207"
                        y3="2.02752"
                        z3="2.13118"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.01491"
                        y3="-2.73707"
                        z3="1.23149"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.42091"
                        y3="1.06305"
                        z3="-1.55034"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.02141"
                        y3="-2.45988"
                        z3="-0.1464"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.66121"
                        y3="2.01993"
                        z3="-2.24501"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.98243"
                        y3="-2.91486"
                        z3="-1.90012"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.05118"
                        y3="4.31333"
                        z3="0.44328"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.04573"
                        y3="-2.08316"
                        z3="-1.16648"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.8842"
                        y3="3.25725"
                        z3="1.04772"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.55618"
                        y3="-0.16575"
                        z3="-1.50175"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.26566"
                        y3="2.66785"
                        z3="1.25503"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.07092"
                        y3="0.84502"
                        z3="-0.56004"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.68702"
                        y3="1.69501"
                        z3="0.24628"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.96195"
                        y3="-3.57119"
                        z3="2.94157"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.11358"
                        y3="0.29065"
                        z3="0.36429"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.88402"
                        y3="-2.64251"
                        z3="-1.98164"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.40575"
                        y3="3.7737"
                        z3="-2.01575"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.29405"
                        y3="-4.44379"
                        z3="2.86546"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.52365"
                        y3="-5.44731"
                        z3="1.39981"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.33893"
                        y3="-3.87745"
                        z3="1.51351"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.86824"
                        y3="2.00867"
                        z3="2.54404"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.44491"
                        y3="1.14956"
                        z3="2.50423"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.37788"
                        y3="2.9433"
                        z3="2.51471"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.87962"
                        y3="-1.98613"
                        z3="-0.63019"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.60827"
                        y3="2.0130"
                        z3="-3.33704"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.48443"
                        y3="-3.49615"
                        z3="-2.69344"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.26496"
                        y3="-2.2242"
                        z3="-2.38014"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.18038"
                        y3="4.41513"
                        z3="-0.63391"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.14831"
                        y3="5.28472"
                        z3="0.92638"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.96806"
                        y3="0.28926"
                        z3="-2.41677"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.32013"
                        y3="-0.80019"
                        z3="-1.01473"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.86364"
                        y3="2.15484"
                        z3="2.14791"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.09619"
                        y3="3.33497"
                        z3="1.53858"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
               </bondArray>
               <formula concise="C 22 H 20 Cl 2 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">431.1377999999997</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/C22H20Cl2O6/c1-15-11-17(23)5-7-19(15)29-13-21(25)27-9-3-4-10-28-22(26)14-30-20-8-6-18(24)12-16(20)2/h5-8,11-12H,9-10,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,29,30,21,22,15,16,27,28,13,14,23,24,9,10,19,20,11,12,25,26,1,2,7,8,5,6,3,4/E:(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)/CRV:3.2,4.2,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50ClClOOOOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s9;s4s10;s9;s10;s11;s12;s9;s10;s1s13;s2s14;s15s19;s16s20;s3;s4;s5s7s23;s6s8s24;s5;s6;s27;s28s29;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s23;s24;s24;s27;s27;s28;s28;/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-11577.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=000203493-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">000203493</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">35 35 16 16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0 0 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">0.000253 0.000067 0.094977 0.024493</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.532936e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3151.6068356128</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">824</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">117</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">117</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="3.468961"
                                 y3="-2.255478"
                                 z3="2.237368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.296115"
                                 y3="-0.234432"
                                 z3="-2.504647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.347482"
                                 y3="-3.880423"
                                 z3="-1.020182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.44602"
                                 y3="4.008669"
                                 z3="0.707351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.459836"
                                 y3="-1.050721"
                                 z3="-2.023075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.207526"
                                 y3="3.599329"
                                 z3="0.729739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.512924"
                                 y3="-2.275555"
                                 z3="-0.030133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.556902"
                                 y3="2.267034"
                                 z3="1.725534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.217995"
                                 y3="-3.735533"
                                 z3="1.119463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.834062"
                                 y3="2.029114"
                                 z3="0.619914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.218848"
                                 y3="-3.438214"
                                 z3="-0.270937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.059655"
                                 y3="2.994058"
                                 z3="-0.081676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.929654"
                                 y3="-3.369261"
                                 z3="1.86665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.522012"
                                 y3="1.05653"
                                 z3="-0.146846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.885447"
                                 y3="-2.823587"
                                 z3="-0.901454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.97839"
                                 y3="3.001009"
                                 z3="-1.491761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.40677"
                                 y3="-4.411474"
                                 z3="1.768633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.892074"
                                 y3="2.027525"
                                 z3="2.131183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.014915"
                                 y3="-2.737068"
                                 z3="1.23149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.420909"
                                 y3="1.063048"
                                 z3="-1.550339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.021409"
                                 y3="-2.459882"
                                 z3="-0.146402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.66121"
                                 y3="2.019935"
                                 z3="-2.245011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.98243"
                                 y3="-2.914858"
                                 z3="-1.90012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.051176"
                                 y3="4.313326"
                                 z3="0.443279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.04573"
                                 y3="-2.083163"
                                 z3="-1.166477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.884204"
                                 y3="3.25725"
                                 z3="1.047724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.556175"
                                 y3="-0.165745"
                                 z3="-1.501749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.265655"
                                 y3="2.667847"
                                 z3="1.255033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.070919"
                                 y3="0.845015"
                                 z3="-0.560037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.687022"
                                 y3="1.695009"
                                 z3="0.246278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.961952"
                                 y3="-3.571187"
                                 z3="2.941574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.113583"
                                 y3="0.290646"
                                 z3="0.364287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.884017"
                                 y3="-2.642509"
                                 z3="-1.981642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.405747"
                                 y3="3.773696"
                                 z3="-2.01575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.29405"
                                 y3="-4.44379"
                                 z3="2.865461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.523648"
                                 y3="-5.44731"
                                 z3="1.399809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.338929"
                                 y3="-3.877453"
                                 z3="1.513513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.868237"
                                 y3="2.008672"
                                 z3="2.544042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.44491"
                                 y3="1.149562"
                                 z3="2.504234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.377883"
                                 y3="2.943302"
                                 z3="2.51471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.87962"
                                 y3="-1.986127"
                                 z3="-0.630186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.608267"
                                 y3="2.012996"
                                 z3="-3.337039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.484429"
                                 y3="-3.496147"
                                 z3="-2.693436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.264959"
                                 y3="-2.224197"
                                 z3="-2.380141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.180381"
                                 y3="4.415128"
                                 z3="-0.633914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.148309"
                                 y3="5.284724"
                                 z3="0.926384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.968055"
                                 y3="0.289262"
                                 z3="-2.416769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.320126"
                                 y3="-0.800187"
                                 z3="-1.014725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.863635"
                                 y3="2.154844"
                                 z3="2.147912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.096188"
                                 y3="3.334973"
                                 z3="1.538583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 20 Cl 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">431.1377999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H20Cl2O6/c1-15-11-17(23)5-7-19(15)29-13-21(25)27-9-3-4-10-28-22(26)14-30-20-8-6-18(24)12-16(20)2/h5-8,11-12H,9-10,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,29,30,21,22,15,16,27,28,13,14,23,24,9,10,19,20,11,12,25,26,1,2,7,8,5,6,3,4/E:(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)/CRV:3.2,4.2,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50ClClOOOOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s9;s4s10;s9;s10;s11;s12;s9;s10;s1s13;s2s14;s15s19;s16s20;s3;s4;s5s7s23;s6s8s24;s5;s6;s27;s28s29;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s23;s24;s24;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 5.220682 0.000000 6.037400 6.880921 0.000000 6.758164 6.036877 8.545513 0.000000 8.222593 7.813643 3.670837 7.557783 0.000000 8.293022 8.213180 7.729721 3.676474 5.547002 0.000000 7.340891 8.442185 2.871400 8.039060 2.339841 6.065949 0.000000 6.076402 6.906775 6.779027 2.842831 5.786760 2.343326 5.696977 0.000000 4.127217 6.765284 2.423802 7.931674 5.252932 7.609883 3.782812 6.042598 0.000000 4.623525 4.126030 7.422793 2.419286 7.488920 5.281595 7.696556 3.574582 6.541847 0.000000 4.614151 5.969805 1.425037 7.693172 4.390229 7.381274 3.501528 6.053927 1.421834 6.324994 0.000000 5.909462 4.614725 7.729674 1.424271 7.112949 4.385611 7.669753 3.262046 7.205402 1.422340 6.826531 0.000000 2.797503 6.345743 3.712201 7.486285 6.306601 7.726300 4.952825 5.830745 1.417583 5.858632 2.427569 6.750163 0.000000 4.081261 2.797328 6.989148 3.708709 7.530401 6.329442 7.785033 4.648512 6.209272 1.416727 5.849116 2.428322 5.510183 0.000000 4.104814 4.572374 2.473251 7.041464 4.825202 7.313079 4.517212 5.907272 2.476557 5.446133 1.412369 5.991310 2.821722 4.751444 0.000000 6.615048 4.106807 7.657540 2.476871 6.802434 4.776499 7.754548 4.161419 7.551397 2.477080 6.912442 1.412442 7.277301 2.823573 5.955578 0.000000 5.351709 8.260236 2.839546 8.953409 5.466881 8.117480 3.497655 6.732503 1.513771 7.796498 2.553084 8.383415 2.560213 7.606643 3.860701 8.776923 0.000000 4.322984 5.345905 7.925199 2.836071 8.190251 5.517294 8.013226 3.480999 6.626382 1.512383 6.732185 2.554183 5.748597 2.555204 6.062733 3.861115 7.750626 0.000000 1.832476 5.042398 4.205116 6.789943 6.588540 7.630904 5.688734 5.647952 2.448544 4.874579 2.781832 5.879814 1.407440 4.308426 2.415085 6.351611 3.847088 4.927494 0.000000 5.036035 1.833069 6.888870 4.204050 7.213609 6.581091 7.844446 5.291872 6.587552 2.446972 5.928411 2.781867 6.125972 1.407145 4.685675 2.416606 8.018257 3.842328 4.914903 0.000000 2.796345 3.960838 3.759103 6.549971 5.962523 7.440803 5.538622 5.700488 2.871346 4.625876 2.447732 5.454458 2.463996 3.823214 1.411664 5.624337 4.385029 5.107081 1.405511 4.042360 0.000000 6.246866 2.796873 7.237682 3.761408 6.851670 5.920153 7.840717 5.116887 7.261881 2.870149 6.479436 2.447612 6.996247 2.464026 5.330871 1.412846 8.603535 4.382286 5.927296 1.405469 4.988213 0.000000 6.875409 6.853486 1.452503 8.154042 2.381775 7.028617 2.499594 6.483016 3.592300 7.347927 2.457308 7.386506 4.782810 7.010333 3.038154 7.131082 4.003872 8.027412 5.081078 6.718791 4.394685 6.784875 0.000000 7.619002 6.884176 8.440112 1.451943 6.868996 2.386124 7.506016 2.490230 8.081696 3.604619 7.789056 2.459682 7.862560 4.796006 7.310256 3.029969 8.944513 4.018035 7.361087 5.088607 7.078551 4.393043 7.865985 0.000000 7.352350 7.688380 2.477013 7.797273 1.403987 6.048879 1.243609 5.786381 3.993987 7.394185 3.260279 7.281478 5.163098 7.350684 4.009067 7.155166 4.089266 7.939133 5.638082 7.201626 5.182506 7.111105 1.536410 7.286783 0.000000 7.124287 7.186577 7.445619 2.471928 5.884072 1.403322 6.219636 1.243817 7.024813 3.939142 6.856442 3.164035 6.918914 5.068028 6.626276 3.835243 7.720240 4.116598 6.661119 5.486206 6.523352 4.994298 6.927539 1.534792 6.172106 0.000000 9.096746 8.909184 4.932185 7.637552 1.502306 4.967039 2.775847 5.685768 6.199512 7.995903 5.571028 7.467943 7.190476 8.281716 6.085699 7.261472 6.216137 8.572342 7.567134 8.071317 7.096805 7.577617 3.786883 6.713635 2.463807 5.630282 0.000000 8.399950 8.929657 7.192762 4.929264 4.960992 1.504403 5.113709 2.778375 7.092946 6.165866 6.992539 5.500194 7.377084 7.115759 7.213732 5.929240 7.337304 6.252622 7.556327 7.426684 7.497378 6.913597 6.539744 3.790503 5.337057 2.462048 4.158670 0.000000 8.619067 8.657596 5.473446 6.484720 2.471380 3.566791 3.214049 4.426544 6.216684 7.104445 5.767849 6.513920 6.975289 7.607106 6.175821 6.489265 6.336487 7.558060 7.285483 7.560140 6.943335 7.038546 4.504914 5.479735 3.161172 4.308007 1.464217 2.695486 0.000000 8.413018 8.661455 6.177606 5.649224 3.569399 2.459487 3.983979 3.508997 6.502875 6.540319 6.216568 5.900795 7.041742 7.247922 6.530120 6.068221 6.693747 6.851857 7.288761 7.358661 7.071315 6.827309 5.363164 4.568207 4.084326 3.307371 2.696930 1.463404 1.232887 0.000000 2.917549 7.204991 4.596153 7.917089 7.110042 8.145803 5.525778 6.153901 2.177010 6.344941 3.425230 7.310775 1.094202 6.124378 3.915817 7.992582 2.773575 5.977264 2.174597 6.906510 3.448629 7.813372 5.704573 8.320849 5.928896 7.322739 7.860654 7.722864 7.556051 7.523988 0.000000 3.225944 2.922295 7.009836 4.588821 8.053287 7.144043 8.056337 5.250955 5.961793 2.173658 5.751336 3.424316 5.078328 1.094437 4.660623 3.917912 7.386232 2.762382 3.784640 2.177658 3.493336 3.450835 7.250115 5.717635 7.696361 5.851983 8.880039 7.803696 8.255166 7.926891 5.611501 0.000000 4.963041 4.208893 2.726981 7.196159 4.626507 7.474608 4.824534 6.318466 3.467850 5.691646 2.185399 6.063240 3.916580 4.899835 1.095261 5.769483 4.737247 6.538871 3.407652 4.511429 2.166822 4.996615 2.880510 7.413333 4.052194 6.863732 5.996695 7.476344 6.223759 6.683718 5.010646 4.953471 0.000000 7.661384 4.965716 8.194935 2.733517 6.851930 4.541350 8.045461 4.485446 8.297868 3.468483 7.595744 2.185423 8.143803 3.918465 6.710925 1.095230 9.446100 4.738706 7.301075 3.409560 6.536895 2.168969 7.498658 2.858826 7.405384 3.859464 7.164350 5.808866 6.378883 5.947605 8.872391 5.012842 6.437472 0.000000 5.279156 8.820811 3.926635 9.143822 6.332561 8.371828 4.243714 6.846750 2.169800 7.998892 3.464713 8.674937 2.664037 7.907083 4.643804 9.226011 1.103078 7.742139 4.065958 8.488545 4.898926 9.140063 5.051956 9.184970 4.989736 7.923267 6.929333 7.553548 6.885964 7.090225 2.420077 7.610076 5.610971 9.931878 0.000000 5.984600 8.734330 2.888343 9.935490 5.898725 9.097162 4.007740 7.781504 2.171061 8.688774 2.920678 9.289325 3.248833 8.375605 4.240692 9.591639 1.105734 8.712443 4.460400 8.691190 4.887016 9.303628 4.184893 9.933028 4.496670 8.735114 6.746124 8.301284 7.065617 7.551393 3.474922 8.110168 5.009787 10.260329 1.791062 0.000000 6.073414 8.569774 2.720769 8.784455 4.664151 7.518899 2.515390 6.401195 2.161892 7.902271 2.805697 8.313232 3.326650 7.839108 4.164048 8.659339 1.104167 7.912880 4.509542 8.183610 4.876205 8.596923 3.564628 8.599236 3.301725 7.296381 5.271125 6.615632 5.440690 5.871590 3.609567 7.767154 4.912085 9.220541 1.800076 1.772586 0.000000 4.565013 6.034515 7.597762 2.748034 7.655508 4.736426 7.344241 2.572548 6.275164 2.153022 6.476774 2.811053 5.501087 3.298852 6.015650 4.157472 7.248807 1.104106 4.926089 4.479838 5.218230 4.854273 7.669378 3.609203 7.393114 3.372513 7.897442 5.334126 6.801689 6.019884 5.666940 3.569947 6.563840 4.911304 7.192888 8.270781 7.308126 0.000000 3.415566 5.265822 7.790332 3.924136 8.544781 6.410946 8.158793 4.227247 6.260880 2.167351 6.494027 3.465260 5.210834 2.653832 5.825416 4.641822 7.416538 1.102549 4.332511 4.055567 4.698969 4.891530 8.085411 5.076846 8.127302 5.030407 9.044075 6.992666 8.122204 7.500689 5.351805 2.400882 6.407890 5.610216 7.339878 8.332169 7.726914 1.795982 0.000000 5.206969 6.011247 9.021516 2.851955 9.126780 5.900279 9.010878 4.069726 7.712580 2.172955 7.837094 2.912305 6.801636 3.265664 7.151183 4.244257 8.805809 1.105328 5.980881 4.479043 6.173811 4.901140 9.085247 4.151478 8.948703 4.518406 9.420583 6.767515 8.327156 7.524420 6.961142 3.493159 7.591958 5.010383 8.747520 9.781124 8.955838 1.775788 1.795022 0.000000 2.939854 2.930614 4.648532 6.307281 6.557730 7.676312 6.427165 5.953862 3.964456 4.205590 3.440657 5.076953 3.456822 3.147070 2.179828 5.140628 5.478118 4.871829 2.185741 3.230657 1.093168 4.324800 5.110265 6.988242 5.950361 6.668940 7.704834 7.935864 7.505350 7.578901 4.352854 2.774047 2.497940 6.104724 5.973205 5.957301 5.950278 5.201638 4.469529 5.868382 0.000000 7.073519 2.931321 7.466469 4.657319 6.923492 6.499769 8.172899 5.975992 7.803445 3.963423 6.863618 3.443958 7.672341 3.453562 5.682668 2.185856 9.135766 5.475601 6.617147 2.180616 5.525505 1.093333 6.886435 5.110874 7.311466 5.742096 7.710021 7.484578 7.327172 7.250651 8.562385 4.351124 5.146248 2.508371 9.766738 9.755338 9.093954 5.927460 5.963720 5.975010 4.836700 0.000000 7.829109 7.526633 2.059149 9.128858 2.716783 7.882930 3.104969 7.513781 4.442097 8.354229 3.317336 8.342227 5.697934 7.955459 3.875513 7.973319 4.680730 9.093662 6.018749 7.547579 5.278618 7.556841 1.104197 8.789547 2.154805 7.884502 4.099247 7.361762 5.090582 6.085741 6.605794 8.198978 3.547080 8.273049 5.763364 4.635169 4.226699 8.756707 9.151800 10.146822 5.942237 7.529969 0.000000 6.613045 5.907640 2.144617 7.465295 2.514364 6.668826 3.252464 6.126097 3.953163 6.625176 2.648948 6.600469 4.915560 6.218188 2.677691 6.213800 4.692187 7.463920 4.905557 5.783763 3.980622 5.783227 1.105530 7.241762 2.159633 6.476225 3.980063 6.414777 4.539411 5.303267 5.924033 6.541027 2.225283 6.575726 5.695944 4.974274 4.364311 7.209832 7.577746 8.498152 4.505170 5.819909 1.789726 0.000000 8.127665 6.719901 8.386149 2.146947 6.523810 2.575732 7.499042 3.212954 8.337207 4.043762 7.861820 2.709644 8.251164 5.022463 7.321650 2.719545 9.229581 4.773509 7.710575 5.004554 7.235420 4.050583 7.653715 1.106493 7.121912 2.159619 6.394146 4.017465 5.280857 4.524413 8.824413 6.037043 7.263577 2.199252 9.589907 10.159138 8.833893 4.481882 5.801261 4.974068 7.095047 4.566583 8.493441 6.950270 0.000000 8.465103 7.873116 9.446007 2.053820 7.733265 2.668258 8.330269 3.148340 9.022592 4.425772 8.805010 3.337430 8.771406 5.700939 8.375819 3.947864 9.813733 4.615714 8.313951 6.057724 8.114029 5.348831 8.864890 1.103086 8.189070 2.160305 7.418404 4.083369 6.107973 5.086363 9.149909 6.589423 8.506664 3.654374 9.985826 10.830154 9.438698 4.173223 5.700912 4.520959 8.028483 6.039842 9.780810 8.280333 1.786549 0.000000 9.965939 9.279376 5.696076 8.045774 2.055547 5.336439 3.793643 6.366202 7.160096 8.551114 6.407311 7.883989 8.155700 8.821706 6.800698 7.514141 7.231684 9.245921 8.439807 8.469012 7.846335 7.824987 4.409906 7.040287 3.299540 6.122867 1.101789 4.694461 2.135689 3.272459 8.875804 9.497917 6.559830 7.275125 7.987618 7.703146 6.302455 8.619797 9.784394 10.050776 8.363927 7.824245 4.535886 4.475683 6.566823 7.704626 0.000000 9.483777 9.747412 5.026906 8.477699 2.130778 5.664554 2.532215 6.293264 6.261210 8.784519 5.790980 8.350332 7.345898 9.076564 6.528102 8.242875 6.008563 9.237582 7.912005 8.953447 7.576721 8.553854 4.049194 7.558087 2.615709 6.355619 1.106043 4.626004 2.115171 3.237771 7.924345 9.596169 6.543735 8.195110 6.673902 6.468305 4.974846 8.498651 9.644193 10.105740 8.293983 8.727345 4.257634 4.509606 7.332224 8.218378 1.810133 0.000000 7.717559 8.866621 6.982835 4.907648 5.294170 2.127964 4.979346 2.347766 6.538628 5.900368 6.642893 5.469381 6.707003 6.873769 6.938229 6.116242 6.736679 5.757141 6.969281 7.373234 7.100931 7.059737 6.547134 4.007610 5.383218 2.518702 4.644335 1.105452 3.241323 2.122646 6.931987 7.438960 7.356134 6.179352 6.820590 7.755512 6.088217 4.750673 6.398070 6.301806 7.605948 7.748969 7.450916 6.498848 4.477420 4.319870 5.361464 4.976829 0.000000 9.432546 9.975927 8.134163 5.644544 5.685478 2.071511 5.854835 3.701620 8.075153 7.111792 8.011504 6.374627 8.385313 8.128281 8.288446 6.796691 8.203251 7.134171 8.620300 8.438592 8.593283 7.855402 7.439962 4.399715 6.146300 3.250204 4.659424 1.102380 3.256491 2.127663 8.674573 8.834435 8.539597 6.564834 8.373872 9.152361 7.423454 6.192285 7.910541 7.547713 9.037675 8.394583 8.195850 7.367267 4.606520 4.445454 5.067674 5.011682 1.811953 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H20Cl2O6</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="-1.413219"
                                 y3="-3.650008"
                                 z3="-2.128533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.120931"
                                 y3="-2.405982"
                                 z3="2.645526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.538969"
                                 y3="-2.078839"
                                 z3="0.946767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.403178"
                                 y3="2.638903"
                                 z3="-0.658009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.619669"
                                 y3="1.470796"
                                 z3="1.878767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.207021"
                                 y3="4.44899"
                                 z3="-0.814937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.319245"
                                 y3="0.471219"
                                 z3="-0.117804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.79222"
                                 y3="2.382903"
                                 z3="-1.753022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.473471"
                                 y3="-2.665302"
                                 z3="-1.149799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.362554"
                                 y3="0.22363"
                                 z3="-0.524786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.342924"
                                 y3="-2.39698"
                                 z3="0.240371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.280102"
                                 y3="1.472775"
                                 z3="0.150411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.306647"
                                 y3="-3.056051"
                                 z3="-1.853631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.324964"
                                 y3="-0.952465"
                                 z3="0.264202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.108278"
                                 y3="-2.53439"
                                 z3="0.912347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.174629"
                                 y3="1.553464"
                                 z3="1.556596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.811873"
                                 y3="-2.528381"
                                 z3="-1.843655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.455496"
                                 y3="0.158949"
                                 z3="-2.032924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.077244"
                                 y3="-3.167985"
                                 z3="-1.177668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.203388"
                                 y3="-0.860624"
                                 z3="1.663074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.047826"
                                 y3="-2.920519"
                                 z3="0.200222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.128327"
                                 y3="0.373238"
                                 z3="2.331875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.513734"
                                 y3="-0.907487"
                                 z3="1.805291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.444876"
                                 y3="3.708551"
                                 z3="-0.444346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.863581"
                                 y3="0.375214"
                                 z3="1.03533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.087163"
                                 y3="3.38992"
                                 z3="-1.085184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.971591"
                                 y3="2.820146"
                                 z3="1.319904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.179401"
                                 y3="4.304768"
                                 z3="-1.380856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.956726"
                                 y3="3.33592"
                                 z3="0.399059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.122399"
                                 y3="3.783553"
                                 z3="-0.390583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.365583"
                                 y3="-3.259419"
                                 z3="-2.927152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.370308"
                                 y3="-1.9295"
                                 z3="-0.226857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.036754"
                                 y3="-2.365902"
                                 z3="1.992205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.148195"
                                 y3="2.525161"
                                 z3="2.061211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.705551"
                                 y3="-2.641964"
                                 z3="-2.935707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.525539"
                                 y3="-3.291577"
                                 z3="-1.48191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.260909"
                                 y3="-1.54442"
                                 z3="-1.621459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.628688"
                                 y3="0.735918"
                                 z3="-2.482975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.399458"
                                 y3="-0.88346"
                                 z3="-2.387686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.397759"
                                 y3="0.608327"
                                 z3="-2.396174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.005242"
                                 y3="-3.030593"
                                 z3="0.71622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.047503"
                                 y3="0.419889"
                                 z3="3.421218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.285611"
                                 y3="-1.068515"
                                 z3="2.578289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.54286"
                                 y3="-0.759455"
                                 z3="2.312921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.283753"
                                 y3="3.9477"
                                 z3="0.623912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.868266"
                                 y3="4.602819"
                                 z3="-0.932018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.066418"
                                 y3="3.447913"
                                 z3="2.220379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.946884"
                                 y3="2.744759"
                                 z3="0.803716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.127262"
                                 y3="3.636244"
                                 z3="-2.259708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.451388"
                                 y3="5.326472"
                                 z3="-1.692925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 20 Cl 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">431.1377999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H20Cl2O6/c1-15-11-17(23)5-7-19(15)29-13-21(25)27-9-3-4-10-28-22(26)14-30-20-8-6-18(24)12-16(20)2/h5-8,11-12H,9-10,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,29,30,21,22,15,16,27,28,13,14,23,24,9,10,19,20,11,12,25,26,1,2,7,8,5,6,3,4/E:(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)/CRV:3.2,4.2,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50ClClOOOOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s9;s4s10;s9;s10;s11;s12;s9;s10;s1s13;s2s14;s15s19;s16s20;s3;s4;s5s7s23;s6s8s24;s5;s6;s27;s28s29;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s23;s24;s24;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1215433 0.1096735 0.0758489</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= 26106 NPrTT= 132016 LenC2= 21112 LenP2D= 61777.</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= 356 RedAO= T EigKep= 5.36D-04 NBF= 356</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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= 315 317 317 320 321 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">-2219.37693168374</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.20883132091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.168100362831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.63472913970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.425897818790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.56240864813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.072320491572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.84296264172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.280553993594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89856085806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055598216333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89917172812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000610870060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89948209801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000310369895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89956947706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087379046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89957647961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007002550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89965808868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081609069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89966380805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005719376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89966056305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003245001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89966473909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004176041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89966487857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89966488803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89966488839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89966488839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.89966488842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-2219.89966489</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.211096536637e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.152533777953e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.942734742395e+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=      403714 IEndB=      403714 NGot=   402653184 MDV=   402393203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402393203 LenY=   402266026</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= 402652324 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= 690000000 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= 2.80D-14 1.00D-09 XBig12= 5.04D+02 9.43D+00.</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= 2.80D-14 1.00D-09 XBig12= 2.28D+02 3.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.80D-14 1.00D-09 XBig12= 1.15D+00 9.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.80D-14 1.00D-09 XBig12= 7.78D-04 2.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">115 vectors produced by pass 4 Test12= 2.80D-14 1.00D-09 XBig12= 1.17D-07 3.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 2.80D-14 1.00D-09 XBig12= 1.31D-11 4.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.80D-14 1.00D-09 XBig12= 4.58D-15 8.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 736 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 266.96 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">267.021 18.319 270.990 20.706 -3.260 262.873</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">447.022 22.418 465.830 52.171 4.243 554.501</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">PT11759.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Nov  6 13:41:53 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-100.70280 -100.69786 -18.82997 -18.82941 -18.79921 -18.79556 -18.78648 -18.78522 -10.05043 -10.04870 -10.00227 -9.99962 -9.98615 -9.98308 -9.96882 -9.96496 -9.96446 -9.96019 -9.94124 -9.93962 -9.92528 -9.92325 -9.92257 -9.92167 -9.91617 -9.91567 -9.91495 -9.91379 -9.88175 -9.88026 -9.18176 -9.17680 -7.00733 -7.00240 -6.99397 -6.99354 -6.98894 -6.98862 -1.03123 -1.03009 -0.97718 -0.97353 -0.95490 -0.95367 -0.80882 -0.80427 -0.76435 -0.76040 -0.75190 -0.73074 -0.70929 -0.70555 -0.70071 -0.68785 -0.66276 -0.65103 -0.63741 -0.62104 -0.61802 -0.56975 -0.56346 -0.54626 -0.53987 -0.52337 -0.52060 -0.49041 -0.48826 -0.48376 -0.47816 -0.47496 -0.46595 -0.45288 -0.44624 -0.44036 -0.43754 -0.43144 -0.42892 -0.42325 -0.42104 -0.41139 -0.40889 -0.40117 -0.39735 -0.37968 -0.37677 -0.37554 -0.37254 -0.36427 -0.36296 -0.35052 -0.34881 -0.34199 -0.33836 -0.33711 -0.33372 -0.33100 -0.32858 -0.32193 -0.32001 -0.31239 -0.30796 -0.28754 -0.28571 -0.28183 -0.27763 -0.26907 -0.26842 -0.26424 -0.26158 -0.26060 -0.25586 -0.24889 -0.24363 -0.23096 -0.22621 -0.20309 -0.19994</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.06874 -0.06695 -0.05577 -0.04853 -0.04315 -0.04003 -0.03589 -0.02565 -0.01599 -0.01129 0.03265 0.03808 0.06412 0.06754 0.07717 0.08377 0.08446 0.08804 0.09350 0.09981 0.11051 0.11235 0.12018 0.12260 0.12681 0.13029 0.13107 0.13477 0.13741 0.14151 0.14456 0.14631 0.14890 0.15487 0.16220 0.16513 0.16953 0.17473 0.17840 0.18081 0.18127 0.18362 0.18829 0.18972 0.19547 0.20945 0.21171 0.21608 0.21916 0.22492 0.22997 0.23164 0.23840 0.24319 0.24841 0.25164 0.25579 0.25990 0.26539 0.26660 0.27385 0.27616 0.28044 0.28668 0.29508 0.29897 0.30089 0.30292 0.30736 0.31295 0.31661 0.32061 0.33456 0.33983 0.34848 0.35170 0.35676 0.36088 0.36307 0.36833 0.37119 0.37492 0.37595 0.37856 0.37928 0.38633 0.38917 0.39457 0.40050 0.40639 0.40746 0.41068 0.42139 0.42847 0.43136 0.43361 0.43956 0.44339 0.44761 0.45843 0.46122 0.46399 0.48078 0.48874 0.49298 0.49530 0.50157 0.50892 0.51579 0.51871 0.52911 0.53884 0.54947 0.56176 0.57087 0.57762 0.58621 0.60088 0.60670 0.61428 0.61724 0.62578 0.63657 0.64256 0.64683 0.65514 0.66205 0.66651 0.67844 0.68794 0.69682 0.71164 0.72441 0.73931 0.74771 0.75267 0.75681 0.76495 0.78005 0.79462 0.80413 0.81361 0.81879 0.82863 0.83449 0.84594 0.86323 0.87836 0.88169 0.88348 0.89608 0.90351 0.91021 0.91549 0.91821 0.92612 0.93283 0.94881 0.95179 0.96714 0.97315 0.98475 0.99025 0.99958 1.01089 1.01703 1.03142 1.04119 1.05258 1.07147 1.07741 1.09268 1.10562 1.10696 1.12457 1.13553 1.15124 1.15836 1.16685 1.17859 1.19146 1.19919 1.20748 1.22663 1.24884 1.25150 1.27000 1.30177 1.30613 1.31227 1.32264 1.33051 1.35099 1.43385 1.45018 1.64841 1.65804 1.68472 1.71021 1.73707 1.74454 5.89104 5.89451 5.91064 5.91668 5.92305 5.93430 8.81040 8.81721 22.26828 22.27570 22.30902 22.36529 22.37045 22.50959 22.51626 22.51934 22.55620 22.56533 22.57575 22.58434 22.58574 22.64379 22.64689 22.65350 22.65797 22.69116 22.69731 22.78041 22.78535 22.82109 41.47670 41.48652 41.51119 41.51152 41.54682 41.54811 217.71161 217.71863</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">Cl Cl O O O O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.081194 -0.078097 -0.280207 -0.277154 -0.251487 -0.253800 -0.214709 -0.214174 0.343963 0.344759 0.246675 0.250418 -0.370505 -0.351985 -0.372717 -0.340881 -0.802057 -0.801946 -0.102185 -0.100087 -0.171952 -0.236290 -0.406041 -0.412184 0.285393 0.279705 -0.390829 -0.388599 0.045044 0.072331 0.260742 0.269454 0.239065 0.230551 0.211204 0.237599 0.282377 0.275496 0.223236 0.234786 0.258546 0.254112 0.264565 0.241858 0.235863 0.269208 0.251984 0.263316 0.273719 0.253107</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl Cl O O O O O O 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="30">-0.081194 -0.078097 -0.280207 -0.277154 -0.251487 -0.253800 -0.214709 -0.214174 0.343963 0.344759 0.246675 0.250418 -0.109763 -0.082530 -0.133652 -0.110330 -0.070877 -0.068428 -0.102185 -0.100087 0.086594 0.017823 0.100383 0.092887 0.285393 0.279705 0.124471 0.138228 0.045044 0.072331</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.06995726e+00 2.38106564e+00 7.55776139e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.67021458e+02 1.83188644e+01 2.70989899e+02 2.07063745e+01 -3.26014494e+00 2.62873022e+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">-3.9229 -2.1527 -0.0025 -0.0016 -0.0013 3.9222 10.4972 13.9899 21.2679</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>
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                        y3="2.267034"
                        z3="1.725534"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.217995"
                        y3="-3.735533"
                        z3="1.119463"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.834062"
                        y3="2.029114"
                        z3="0.619914"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.218848"
                        y3="-3.438214"
                        z3="-0.270937"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.059655"
                        y3="2.994058"
                        z3="-0.081676"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.929654"
                        y3="-3.369261"
                        z3="1.86665"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.522012"
                        y3="1.05653"
                        z3="-0.146846"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.885447"
                        y3="-2.823587"
                        z3="-0.901454"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.97839"
                        y3="3.001009"
                        z3="-1.491761"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.40677"
                        y3="-4.411474"
                        z3="1.768633"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.892074"
                        y3="2.027525"
                        z3="2.131183"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.014915"
                        y3="-2.737068"
                        z3="1.23149"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.420909"
                        y3="1.063048"
                        z3="-1.550339"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.021409"
                        y3="-2.459882"
                        z3="-0.146402"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.66121"
                        y3="2.019935"
                        z3="-2.245011"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.98243"
                        y3="-2.914858"
                        z3="-1.90012"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.051176"
                        y3="4.313326"
                        z3="0.443279"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.04573"
                        y3="-2.083163"
                        z3="-1.166477"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.884204"
                        y3="3.25725"
                        z3="1.047724"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.556175"
                        y3="-0.165745"
                        z3="-1.501749"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.265655"
                        y3="2.667847"
                        z3="1.255033"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.070919"
                        y3="0.845015"
                        z3="-0.560037"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.687022"
                        y3="1.695009"
                        z3="0.246278"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.961952"
                        y3="-3.571187"
                        z3="2.941574"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.113583"
                        y3="0.290646"
                        z3="0.364287"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.884017"
                        y3="-2.642509"
                        z3="-1.981642"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.405747"
                        y3="3.773696"
                        z3="-2.01575"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.29405"
                        y3="-4.44379"
                        z3="2.865461"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.523648"
                        y3="-5.44731"
                        z3="1.399809"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.338929"
                        y3="-3.877453"
                        z3="1.513513"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.868237"
                        y3="2.008672"
                        z3="2.544042"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.44491"
                        y3="1.149562"
                        z3="2.504234"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.377883"
                        y3="2.943302"
                        z3="2.51471"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.87962"
                        y3="-1.986127"
                        z3="-0.630186"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.608267"
                        y3="2.012996"
                        z3="-3.337039"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.484429"
                        y3="-3.496147"
                        z3="-2.693436"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.264959"
                        y3="-2.224197"
                        z3="-2.380141"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.180381"
                        y3="4.415128"
                        z3="-0.633914"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.148309"
                        y3="5.284724"
                        z3="0.926384"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.968055"
                        y3="0.289262"
                        z3="-2.416769"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.320126"
                        y3="-0.800187"
                        z3="-1.014725"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.863635"
                        y3="2.154844"
                        z3="2.147912"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.096188"
                        y3="3.334973"
                        z3="1.538583"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">431.1377999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H20Cl2O6/c1-15-11-17(23)5-7-19(15)29-13-21(25)27-9-3-4-10-28-22(26)14-30-20-8-6-18(24)12-16(20)2/h5-8,11-12H,9-10,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,29,30,21,22,15,16,27,28,13,14,23,24,9,10,19,20,11,12,25,26,1,2,7,8,5,6,3,4/E:(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)/CRV:3.2,4.2,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50ClClOOOOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s9;s4s10;s9;s10;s11;s12;s9;s10;s1s13;s2s14;s15s19;s16s20;s3;s4;s5s7s23;s6s8s24;s5;s6;s27;s28s29;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s23;s24;s24;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
