<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000248848</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.00307"
                        y3="-0.87733"
                        z3="-3.95373"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.85703"
                        y3="-3.42571"
                        z3="1.68787"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.61922"
                        y3="-1.38261"
                        z3="1.96396"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.61597"
                        y3="-0.52724"
                        z3="-1.82267"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.83358"
                        y3="-1.30995"
                        z3="0.05261"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.49934"
                        y3="-0.19223"
                        z3="0.42636"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.89241"
                        y3="0.29356"
                        z3="0.3754"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.10491"
                        y3="1.49768"
                        z3="1.31458"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.79165"
                        y3="-0.86504"
                        z3="0.87128"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.17962"
                        y3="2.63554"
                        z3="0.98049"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.16086"
                        y3="-0.74878"
                        z3="-1.27852"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.63563"
                        y3="-2.47921"
                        z3="0.50361"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.18855"
                        y3="-0.52632"
                        z3="-0.74278"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.34473"
                        y3="-1.42486"
                        z3="-2.38361"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.82507"
                        y3="-2.0056"
                        z3="1.34368"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.87813"
                        y3="2.95775"
                        z3="1.84361"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.36885"
                        y3="3.37887"
                        z3="-0.19491"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.62573"
                        y3="-0.88428"
                        z3="-0.53981"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.73709"
                        y3="4.0159"
                        z3="1.53259"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.49508"
                        y3="4.43296"
                        z3="-0.50167"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.54892"
                        y3="4.75418"
                        z3="0.36053"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.08843"
                        y3="-2.12206"
                        z3="-1.00544"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.50407"
                        y3="0.02125"
                        z3="0.07053"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.43482"
                        y3="-2.46045"
                        z3="-0.84248"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.84975"
                        y3="-0.32211"
                        z3="0.22483"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.31359"
                        y3="-1.56252"
                        z3="-0.2275"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.12737"
                        y3="0.59092"
                        z3="-0.68664"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.9767"
                        y3="1.17728"
                        z3="2.37332"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.16115"
                        y3="1.83509"
                        z3="1.24895"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.92417"
                        y3="-0.26599"
                        z3="1.3483"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.97875"
                        y3="0.35154"
                        z3="-1.28751"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.25398"
                        y3="-0.87566"
                        z3="-1.46926"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.97541"
                        y3="-3.06937"
                        z3="-0.37622"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.98815"
                        y3="-3.15661"
                        z3="1.11757"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.26323"
                        y3="-1.14601"
                        z3="-2.34821"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.40941"
                        y3="-2.52695"
                        z3="-2.34891"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.49332"
                        y3="-1.57938"
                        z3="2.31191"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.44402"
                        y3="-1.25358"
                        z3="0.82276"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.03008"
                        y3="2.39055"
                        z3="2.75959"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.18451"
                        y3="3.13533"
                        z3="-0.87249"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.55407"
                        y3="4.26636"
                        z3="2.20774"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.34747"
                        y3="5.00537"
                        z3="-1.41689"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.21915"
                        y3="5.57679"
                        z3="0.11926"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.40112"
                        y3="-2.81131"
                        z3="-1.49849"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.14342"
                        y3="0.99302"
                        z3="0.41141"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.7994"
                        y3="-3.4228"
                        z3="-1.19992"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.53839"
                        y3="0.37849"
                        z3="0.69511"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.36337"
                        y3="-1.82805"
                        z3="-0.10377"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <formula concise="C20H22Cl2N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.1321999999997</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/C20H22Cl2N2O2/c21-11-13-24(14-12-22)20(26)18(15-16-7-3-1-4-8-16)23-19(25)17-9-5-2-6-10-17/h1-10,18,23H,11-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,26,19,20,24,25,16,17,22,23,14,15,11,12,8,10,18,7,13,9,1,2,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,19.3,20.3,25.1,26.1/rA:48ClClO1O1NNCCC3C3CCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s5s7;s8;s5;s5;s4s6;s1s11;s2s12;s10;s10;s13;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s7;s8;s8;s6;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/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-16484.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=000248848.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000248848</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">14 15 9 13 9 11 12 7 13 30 8 9 27 10 28 29 16 17 14 31 32 15 33 34 18 35 36 37 38 19 39 20 40 22 23 21 41 21 42 43 24 44 25 45 26 46 26 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.7884 1.7889 1.2213 1.2223 1.3978 1.4812 1.4879 1.475 1.3977 1.0178 1.5418 1.5482 1.1276 1.5042 1.1136 1.1108 1.4027 1.4035 1.5311 1.1153 1.1169 1.5313 1.1126 1.1203 1.4949 1.1174 1.1045 1.1087 1.1045 1.3979 1.088 1.397 1.088 1.4011 1.4014 1.3979 1.089 1.399 1.0895 1.0882 1.3978 1.0911 1.3973 1.0911 1.3988 1.0894 1.3994 1.0891 1.0899</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">9 9 11 7 7 13 6 6 6 8 8 9 7 7 7 10 10 28 3 3 5 8 8 16 5 5 5 14 14 31 5 5 5 15 15 33 4 4 6 1 1 1 11 11 35 2 2 2 12 12 37 10 10 19 10 10 20 13 13 22 16 16 21 17 17 21 19 19 20 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">11 12 12 13 30 30 8 9 27 9 27 27 10 28 29 28 29 29 5 7 7 16 17 17 14 31 32 31 32 32 15 33 34 33 34 34 6 18 18 11 35 36 35 36 36 12 37 38 37 38 38 19 39 39 20 40 40 22 23 23 21 41 41 21 42 42 20 43 43 24 44 44 25 45 45 26 46 46 26 47 47 25 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">124.783 118.3218 116.8091 121.0051 116.6805 122.3141 111.4832 106.8893 108.4211 108.0166 109.8186 112.2089 111.7598 109.7904 109.4091 110.9775 110.0018 104.6583 119.6283 121.4465 118.9188 120.0642 120.2455 119.6903 111.3192 110.1777 109.0682 110.0456 110.3812 105.6944 109.9953 109.9848 109.2523 111.1425 109.5905 106.8078 120.5444 124.7592 114.691 107.5927 107.9204 108.1496 112.509 112.7486 107.7385 107.9455 108.0457 107.9371 111.4431 112.7755 108.5308 120.0206 120.2367 119.7416 120.0086 120.27 119.7209 118.9409 120.4608 120.5707 120.2378 119.8084 119.9536 120.2499 119.8074 119.9426 119.7925 120.1485 120.059 119.5533 120.0143 120.4306 119.531 120.289 120.1751 120.0638 119.8649 120.0706 120.0865 119.9019 120.0114 120.1898 119.9086 119.9012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">11 11 12 12 9 9 9 12 12 12 9 9 9 11 11 11 13 13 13 30 30 30 7 7 30 30 6 6 6 9 9 9 27 27 27 6 6 8 8 27 27 7 7 28 28 29 29 8 8 17 17 8 8 16 16 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 4 4 6 6 10 10 39 39 10 10 40 40 13 13 23 23 13 13 22 22 16 16 41 41 17 17 42 42 18 18 44 44 18 18 45 45 22 22 46 46 23 23 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">3 7 3 7 14 31 32 14 31 32 15 33 34 15 33 34 8 9 27 8 9 27 4 18 4 18 10 28 29 10 28 29 10 28 29 3 5 3 5 3 5 16 17 16 17 16 17 19 39 19 39 20 40 20 40 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 22 23 22 23 21 41 21 41 21 42 21 42 24 44 24 44 25 45 25 45 20 43 20 43 19 43 19 43 26 46 26 46 26 47 26 47 25 48 25 48 24 48 24 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">178.8101 -0.2821 -4.6799 176.2279 86.8939 -35.4788 -151.0701 -89.6639 147.9634 32.372 89.7937 -147.4715 -30.5396 -93.4176 29.3172 146.2491 -136.1878 105.9812 -15.1822 43.6016 -74.2293 164.6072 -6.046 174.758 174.1766 -5.0194 57.8887 -65.7044 179.9698 175.0385 51.4454 -62.8804 -62.2975 174.1093 59.7836 56.1024 -124.8226 -63.9784 115.0966 174.8313 -6.0936 -109.2163 70.7392 13.7042 -166.3403 129.0435 -51.001 -179.9648 -0.346 0.0795 179.6983 -179.8728 -0.1292 0.0828 179.8264 170.7398 -70.522 51.5765 -66.8113 51.9269 174.0254 49.4675 168.2056 -69.6959 173.2294 -68.2786 54.0808 51.1792 169.6712 -67.9694 -66.642 51.85 174.2094 -54.6989 123.4004 124.4583 -57.4424 -0.1827 179.6833 -179.8034 0.0626 -0.1429 179.7655 -179.8879 0.0206 178.9317 -0.588 0.8346 -178.6851 -178.6417 0.5632 -0.5736 178.6313 0.1229 -179.9251 -179.7429 0.209 0.0402 -179.9118 -179.8682 0.1799 -0.4927 179.8154 179.025 -0.6668 -0.0294 179.7827 -179.2352 0.5769 -0.1038 -179.8617 179.5874 -0.1705 0.367 -179.8751 -179.4449 0.313</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">260</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 21736 NPrTT= 108490 LenC2= 18000 LenP2D= 54314.</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= 320 RedAO= T EigKep= 9.65D-04 NBF= 320</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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 12 out of a maximum of 260</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="138">0.00235 0.00270 0.00348 0.00429 0.00454 0.00550 0.00628 0.00710 0.00871 0.01056 0.01332 0.01505 0.01676 0.01747 0.01959 0.02051 0.02079 0.02084 0.02091 0.02093 0.02100 0.02103 0.02106 0.02107 0.02108 0.02109 0.02113 0.02114 0.02116 0.02118 0.02534 0.02969 0.04025 0.04159 0.04388 0.04438 0.04920 0.05109 0.05388 0.05445 0.05457 0.05495 0.05590 0.05817 0.05976 0.07643 0.09000 0.09368 0.09414 0.12542 0.12893 0.13142 0.14901 0.15682 0.15843 0.15991 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16011 0.16086 0.16381 0.17599 0.17862 0.21214 0.21723 0.21910 0.21990 0.21998 0.22000 0.22038 0.22091 0.22313 0.22786 0.23208 0.23435 0.23682 0.23810 0.24732 0.24995 0.25042 0.25065 0.25335 0.27066 0.27625 0.28129 0.28604 0.29352 0.29886 0.30888 0.31523 0.31842 0.31928 0.32185 0.32245 0.32285 0.32390 0.32515 0.32754 0.33136 0.33197 0.33292 0.33782 0.34353 0.34665 0.34683 0.34831 0.34874 0.34893 0.34915 0.34959 0.35028 0.35035 0.35059 0.35496 0.41598 0.41635 0.41691 0.41716 0.43861 0.44627 0.45214 0.45291 0.45444 0.45559 0.45794 0.45909 0.46027 0.46067 0.48134 0.70462 0.86538 0.94687</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.66996018D-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">0.00203166 0.00000158 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000078 0.00000027 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="250">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</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">0.000064 0.000013 0.009875 0.002032</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.219435e-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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">14 15 9 13 9 11 12 7 13 30 8 9 27 10 28 29 16 17 14 31 32 15 33 34 18 35 36 37 38 19 39 20 40 22 23 21 41 21 42 43 24 44 25 45 26 46 26 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.891 1.8874 1.2728 1.2767 1.3899 1.4832 1.486 1.4672 1.3862 1.0218 1.5586 1.5505 1.1005 1.5218 1.1064 1.1086 1.4173 1.4188 1.54 1.1026 1.1049 1.5366 1.1036 1.1022 1.5026 1.1012 1.1005 1.0986 1.1007 1.4142 1.0975 1.4116 1.0978 1.4181 1.4198 1.4131 1.0959 1.4148 1.0957 1.0956 1.4099 1.0948 1.4118 1.0965 1.4153 1.0954 1.4145 1.0954 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">9 9 11 7 7 13 6 6 6 8 8 9 7 7 7 10 10 28 3 3 5 8 8 16 5 5 5 14 14 31 5 5 5 15 15 33 4 4 6 1 1 1 11 11 35 2 2 2 12 12 37 10 10 19 10 10 20 13 13 22 16 16 21 17 17 21 19 19 20 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">11 12 12 13 30 30 8 9 27 9 27 27 10 28 29 28 29 29 5 7 7 16 17 17 14 31 32 31 32 32 15 33 34 33 34 34 6 18 18 11 35 36 35 36 36 12 37 38 37 38 38 19 39 39 20 40 40 22 23 23 21 41 41 21 42 42 20 43 43 24 44 44 25 45 45 26 46 46 26 47 47 25 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">125.0376 117.4245 117.5257 121.4597 117.0305 119.9435 111.2718 108.6284 105.7614 108.7443 110.304 112.1198 113.1978 108.2296 107.4669 110.7446 110.346 106.581 121.5188 118.9393 119.5378 120.752 120.7035 118.5445 111.5573 110.8888 108.2245 109.9621 109.5962 106.4595 110.3864 108.9055 108.92 110.3276 109.2656 109.0052 121.567 121.9794 116.4531 107.938 106.5687 105.712 112.7914 112.1939 111.1641 108.9953 106.1794 105.6161 111.4593 112.7852 111.3901 120.8486 119.4353 119.7129 120.8354 119.8438 119.3207 117.7813 122.7282 119.4754 120.0751 119.9008 120.0239 120.1355 119.8632 120.0014 119.5603 120.2445 120.1951 120.2931 118.3132 121.3924 120.1385 120.4247 119.3741 120.0776 119.91 120.0124 120.1247 119.8493 120.022 119.8759 120.1137 120.0072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">11 11 12 12 9 9 9 12 12 12 9 9 9 11 11 11 13 13 13 30 30 30 7 7 30 30 6 6 6 9 9 9 27 27 27 6 6 8 8 27 27 7 7 28 28 29 29 8 8 17 17 8 8 16 16 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 4 4 6 6 10 10 39 39 10 10 40 40 13 13 23 23 13 13 22 22 16 16 41 41 17 17 42 42 18 18 44 44 18 18 45 45 22 22 46 46 23 23 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">3 7 3 7 14 31 32 14 31 32 15 33 34 15 33 34 8 9 27 8 9 27 4 18 4 18 10 28 29 10 28 29 10 28 29 3 5 3 5 3 5 16 17 16 17 16 17 19 39 19 39 20 40 20 40 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 22 23 22 23 21 41 21 41 21 42 21 42 24 44 24 44 25 45 25 45 20 43 20 43 19 43 19 43 26 46 26 46 26 47 26 47 25 48 25 48 24 48 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">177.7889 -1.462 -3.5126 177.2365 88.1169 -34.8171 -151.2368 -90.5804 146.4856 30.0659 85.3174 -153.4169 -34.6482 -95.8843 25.3815 144.1502 -142.9148 97.4062 -23.1263 51.3718 -68.3072 171.1603 -1.37 178.8805 163.9348 -15.8147 58.2518 -64.9007 -179.6476 177.8618 54.7093 -60.0376 -58.8033 178.0442 63.2973 50.3036 -130.4261 -70.9403 108.33 166.8189 -13.9108 -113.6091 66.3153 8.1438 -171.9319 125.9131 -54.1625 179.7343 -0.9128 -0.1917 179.1612 -179.6717 0.3636 0.2543 -179.7104 176.2714 -66.2677 60.2005 -60.2672 57.1937 -176.3381 56.4312 173.892 -59.6398 176.335 -66.7954 59.3737 55.9182 172.7878 -61.0431 -63.9078 52.9618 179.1309 -22.2594 156.3166 157.489 -23.935 -0.0203 179.7858 -179.3714 0.4348 -0.1052 179.9176 179.8598 -0.1175 179.9519 0.3521 1.3279 -178.2719 -179.6789 -2.5766 -1.1261 175.9763 0.1731 -179.9599 -179.6328 0.2342 -0.1111 -179.9782 179.8661 -0.0009 -0.5045 179.6065 179.0828 -0.8061 0.1026 179.3769 -177.0302 2.2442 -0.5284 -179.8721 179.3604 0.0167 0.7286 -179.9271 -178.5445</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-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="-3.003075"
                                 y3="-0.87733"
                                 z3="-3.953727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.85703"
                                 y3="-3.425714"
                                 z3="1.687872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.619215"
                                 y3="-1.382605"
                                 z3="1.963956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.615967"
                                 y3="-0.527242"
                                 z3="-1.822673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.833577"
                                 y3="-1.309948"
                                 z3="0.052612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.499339"
                                 y3="-0.19223"
                                 z3="0.426358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.892407"
                                 y3="0.293556"
                                 z3="0.375399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.104914"
                                 y3="1.497681"
                                 z3="1.314577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.79165"
                                 y3="-0.86504"
                                 z3="0.87128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.179624"
                                 y3="2.635539"
                                 z3="0.980493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.160855"
                                 y3="-0.748779"
                                 z3="-1.278521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.635634"
                                 y3="-2.479214"
                                 z3="0.503605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.188554"
                                 y3="-0.526323"
                                 z3="-0.742783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.344728"
                                 y3="-1.424858"
                                 z3="-2.383613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.825072"
                                 y3="-2.005599"
                                 z3="1.343681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.878134"
                                 y3="2.957748"
                                 z3="1.843608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.368853"
                                 y3="3.378872"
                                 z3="-0.194912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.625732"
                                 y3="-0.884282"
                                 z3="-0.53981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.737088"
                                 y3="4.015902"
                                 z3="1.532593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.49508"
                                 y3="4.432962"
                                 z3="-0.50167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.548924"
                                 y3="4.754183"
                                 z3="0.360532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.08843"
                                 y3="-2.122057"
                                 z3="-1.005439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.504071"
                                 y3="0.021249"
                                 z3="0.070529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.434824"
                                 y3="-2.46045"
                                 z3="-0.842484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.849754"
                                 y3="-0.32211"
                                 z3="0.224829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.313587"
                                 y3="-1.56252"
                                 z3="-0.227495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.127367"
                                 y3="0.590917"
                                 z3="-0.686641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.976704"
                                 y3="1.177283"
                                 z3="2.373322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.16115"
                                 y3="1.835086"
                                 z3="1.248952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.92417"
                                 y3="-0.26599"
                                 z3="1.348304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.978752"
                                 y3="0.351535"
                                 z3="-1.287511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.25398"
                                 y3="-0.875664"
                                 z3="-1.46926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.975406"
                                 y3="-3.069372"
                                 z3="-0.376223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.988146"
                                 y3="-3.156606"
                                 z3="1.117571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.263229"
                                 y3="-1.146011"
                                 z3="-2.348211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.40941"
                                 y3="-2.526954"
                                 z3="-2.348911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.493316"
                                 y3="-1.579382"
                                 z3="2.311905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.444019"
                                 y3="-1.253583"
                                 z3="0.822759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.030079"
                                 y3="2.390551"
                                 z3="2.759587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.184511"
                                 y3="3.135328"
                                 z3="-0.872493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.554071"
                                 y3="4.26636"
                                 z3="2.207741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.347466"
                                 y3="5.005374"
                                 z3="-1.416886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.219146"
                                 y3="5.576792"
                                 z3="0.119255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.401122"
                                 y3="-2.811309"
                                 z3="-1.498494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.143424"
                                 y3="0.993016"
                                 z3="0.411409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.799399"
                                 y3="-3.4228"
                                 z3="-1.199919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.53839"
                                 y3="0.37849"
                                 z3="0.695114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.363371"
                                 y3="-1.82805"
                                 z3="-0.103766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C20H22Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.1321999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22Cl2N2O2/c21-11-13-24(14-12-22)20(26)18(15-16-7-3-1-4-8-16)23-19(25)17-9-5-2-6-10-17/h1-10,18,23H,11-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,26,19,20,24,25,16,17,22,23,14,15,11,12,8,10,18,7,13,9,1,2,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,19.3,20.3,25.1,26.1/rA:48ClClO1O1NNCCC3C3CCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s5s7;s8;s5;s5;s4s6;s1s11;s2s12;s10;s10;s13;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s7;s8;s8;s6;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="320">0.74381 1.22407 0.97363 1.01220 1.08065 0.91971 1.80013 1.80089 1.78768 0.22768 0.22759 0.22845 0.88868 0.89859 0.73276 0.90376 0.91861 0.64111 0.74381 1.22406 0.97371 1.01208 1.08151 0.92219 1.79644 1.78971 1.80247 0.22787 0.22828 0.22753 0.84272 0.75885 0.91793 0.83068 0.67459 0.95537 1.13241 0.85926 0.96768 0.83845 1.20619 1.14527 1.06814 0.41123 0.36633 0.23614 1.13240 0.85928 0.96518 0.84952 1.24414 1.05886 1.12116 0.37292 0.39333 0.25257 1.15924 0.83103 0.82062 0.71160 1.04314 1.03207 0.99040 0.21239 0.21184 0.13299 1.15918 0.83108 0.82320 0.73631 0.96599 1.15424 0.98484 0.17243 0.45298 0.12849 1.17432 0.81400 0.72720 0.62625 0.77915 0.87166 0.95353 0.00299 0.05765 0.13037 1.17423 0.81408 0.71773 0.73146 0.91564 0.86606 0.90904 0.23943 0.10981 0.19800 1.17450 0.81389 0.78867 0.25255 0.81841 0.84277 0.84270 0.08763 0.11297 0.05238 1.17437 0.81392 0.75764 0.36432 0.85953 0.85072 0.88732 -0.07567 -0.03212 -0.17274 1.17435 0.81421 0.73443 0.63567 0.93014 0.91796 0.77677 0.17738 0.16445 0.04820 1.17435 0.81423 0.73403 0.62697 0.86538 0.82942 0.93087 0.08314 0.13981 0.13432 1.17446 0.81392 0.79287 0.24949 0.91863 0.75463 0.84828 0.07257 0.16820 0.06325 1.17434 0.81406 0.72693 0.80435 0.96109 0.93880 0.73921 0.21993 0.23012 0.04589 1.17437 0.81413 0.73317 0.76119 0.85466 0.82146 0.95503 0.14028 0.10947 0.25597 1.17437 0.81401 0.75215 0.54675 0.86555 0.86789 0.89639 0.13337 0.19356 0.21912 1.17435 0.81401 0.75194 0.53647 0.88017 0.86418 0.89011 0.21772 0.12067 0.13877 1.17430 0.81388 0.75560 0.42387 0.89859 0.90729 0.82380 -0.08863 -0.14119 0.14209 1.17439 0.81411 0.75570 0.51114 0.87505 0.85596 0.89014 0.18404 0.08657 0.08750 1.17439 0.81411 0.75632 0.51613 0.86034 0.86149 0.89825 0.06413 0.13105 0.15955 1.17439 0.81415 0.75537 0.52298 0.87131 0.87048 0.87994 0.13296 0.18079 0.04160 1.17437 0.81399 0.75436 0.54949 0.92891 0.90272 0.79158 0.11670 0.14530 0.21403 1.17436 0.81398 0.75324 0.54752 0.91982 0.91811 0.78999 0.05643 0.20170 0.22217 1.17439 0.81413 0.75698 0.50749 0.91452 0.91489 0.79152 -0.00695 0.15337 0.20151 1.17439 0.81412 0.75665 0.50357 0.92376 0.90433 0.79301 0.05317 0.07763 0.22129 1.17440 0.81414 0.75790 0.51494 0.93810 0.89228 0.78575 0.15032 0.01733 0.18414 0.50299 0.23263 0.50788 0.24022 0.50949 0.26143 0.49156 0.17987 0.51106 0.25406 0.50737 0.24704 0.50910 0.25188 0.50028 0.22660 0.49312 0.14617 0.50971 0.22947 0.50584 0.19661 0.51030 0.22835 0.52037 0.23750 0.52018 0.24602 0.51939 0.24829 0.51874 0.24880 0.51897 0.24523 0.51561 0.22844 0.51583 0.21669 0.51823 0.24524 0.51854 0.24614 0.51821 0.24580</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6430 2.3054 1.6557</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8784</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-158.7041 -162.3624 -186.0396</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.4809 7.3836 6.8886</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.3313 6.6730 -17.0042 -9.4809 7.3836 6.8886</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">378.8419 95.0511 101.4948 151.9285 76.5175 12.7729 114.4583 58.7087 -37.1952 -2.6815</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9889.3839 -5317.6005 -2931.8958 -1715.3600 301.3691 -1214.1304 -259.1802 28.7875 -255.7631 -2621.8984 -2294.7313 -1376.6280 118.9745 112.7514 -456.9065</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.139701"
                                 y3="-0.548441"
                                 z3="-4.015639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.740347"
                                 y3="-3.48278"
                                 z3="2.018408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.479428"
                                 y3="-1.44619"
                                 z3="1.948923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.683896"
                                 y3="-0.768956"
                                 z3="-1.796754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.812372"
                                 y3="-1.300409"
                                 z3="0.050617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.565984"
                                 y3="-0.149594"
                                 z3="0.440868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.836374"
                                 y3="0.271085"
                                 z3="0.345342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.113059"
                                 y3="1.522374"
                                 z3="1.232523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.737063"
                                 y3="-0.893553"
                                 z3="0.831697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.240387"
                                 y3="2.716384"
                                 z3="0.873787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.211086"
                                 y3="-0.682689"
                                 z3="-1.237488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.606375"
                                 y3="-2.461218"
                                 z3="0.530452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.250997"
                                 y3="-0.639238"
                                 z3="-0.660242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.473927"
                                 y3="-1.327051"
                                 z3="-2.426211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.685318"
                                 y3="-1.998602"
                                 z3="1.521878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.733177"
                                 y3="3.201512"
                                 z3="1.782446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.382714"
                                 y3="3.367402"
                                 z3="-0.378802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.689973"
                                 y3="-1.012714"
                                 z3="-0.44162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.549037"
                                 y3="4.307427"
                                 z3="1.448962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.429957"
                                 y3="4.470839"
                                 z3="-0.717199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.400843"
                                 y3="4.944601"
                                 z3="0.196364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.276946"
                                 y3="-1.937686"
                                 z3="-1.342146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.477319"
                                 y3="-0.45716"
                                 z3="0.601077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.623826"
                                 y3="-2.324462"
                                 z3="-1.186903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.82706"
                                 y3="-0.842484"
                                 z3="0.752386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.400937"
                                 y3="-1.782035"
                                 z3="-0.135687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.005113"
                                 y3="0.510256"
                                 z3="-0.715492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.968128"
                                 y3="1.235002"
                                 z3="2.291124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.185199"
                                 y3="1.780496"
                                 z3="1.118707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.948617"
                                 y3="-0.280605"
                                 z3="1.379233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.027828"
                                 y3="0.404541"
                                 z3="-1.225507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.300948"
                                 y3="-0.815104"
                                 z3="-1.361496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.071562"
                                 y3="-2.959555"
                                 z3="-0.337472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.931242"
                                 y3="-3.172593"
                                 z3="1.033475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.389963"
                                 y3="-1.133277"
                                 z3="-2.411721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.683928"
                                 y3="-2.403948"
                                 z3="-2.511237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.240261"
                                 y3="-1.615122"
                                 z3="2.450179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.384969"
                                 y3="-1.271636"
                                 z3="1.081924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.8462"
                                 y3="2.717591"
                                 z3="2.761034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.13342"
                                 y3="3.012345"
                                 z3="-1.096866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.294547"
                                 y3="4.671874"
                                 z3="2.16477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.307409"
                                 y3="4.960819"
                                 z3="-1.689492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.031882"
                                 y3="5.801189"
                                 z3="-0.065132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.660492"
                                 y3="-2.332331"
                                 z3="-2.15632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.058756"
                                 y3="0.308187"
                                 z3="1.265447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.069007"
                                 y3="-3.044272"
                                 z3="-1.882242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.433076"
                                 y3="-0.403215"
                                 z3="1.552204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.448275"
                                 y3="-2.0806"
                                 z3="-0.015759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C20H22Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.1321999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22Cl2N2O2/c21-11-13-24(14-12-22)20(26)18(15-16-7-3-1-4-8-16)23-19(25)17-9-5-2-6-10-17/h1-10,18,23H,11-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,26,19,20,24,25,16,17,22,23,14,15,11,12,8,10,18,7,13,9,1,2,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,19.3,20.3,25.1,26.1/rA:48ClClO1O1NNCCC3C3CCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s5s7;s8;s5;s5;s4s6;s1s11;s2s12;s10;s10;s13;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s7;s8;s8;s6;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 7.196070 0.000000 6.256074 4.723131 0.000000 4.426282 7.949290 4.378209 0.000000 4.148136 4.148251 2.324125 3.989877 0.000000 5.809616 7.305380 2.852911 2.324751 3.590259 0.000000 4.999510 6.398407 2.435985 2.825152 2.541855 1.467209 0.000000 5.994894 6.861558 3.075683 4.201876 3.500381 2.498275 1.558643 0.000000 5.057980 4.913112 1.272783 3.575657 1.389930 2.451581 1.550537 2.527201 0.000000 6.555272 8.365964 4.474166 4.487057 4.840180 3.008568 2.571758 1.521811 3.908127 0.000000 2.782308 4.983827 3.706047 3.935874 1.483160 4.167413 3.009036 3.919818 2.549261 4.983596 0.000000 4.954134 2.794895 2.750681 5.165856 1.485988 4.770767 3.895209 4.751688 2.458180 6.185089 2.538707 0.000000 5.526767 8.008732 3.861881 1.276750 4.177730 1.386159 2.489378 3.720737 3.349486 3.979657 4.499475 5.322727 0.000000 1.890970 5.922103 4.488321 3.267956 2.499987 4.341384 3.594041 4.832962 3.368212 5.676976 1.540022 3.363128 4.179329 0.000000 5.929249 1.887435 3.281046 6.430693 2.481937 5.671295 4.620616 5.024145 3.223305 6.512183 3.393979 1.536573 6.469107 4.574783 0.000000 7.917015 9.308165 5.150191 5.345813 5.986437 3.613543 3.621623 2.555485 4.876019 1.417335 6.305888 7.243322 4.581072 6.964639 7.514597 0.000000 6.013434 9.020856 5.458182 4.500855 5.279781 3.733784 3.212066 2.556149 4.631987 1.418823 5.014007 6.722466 4.336056 5.531993 7.135754 2.437975 0.000000 6.853777 9.122679 4.825609 2.433136 5.531805 2.456642 3.834393 4.867492 4.608056 4.921735 5.963625 6.533536 1.502642 5.541054 7.695598 5.151235 5.350773 0.000000 8.684790 10.683946 6.521171 6.087101 7.240516 4.674150 4.816660 3.858772 6.183014 2.462576 7.401151 8.557832 5.385821 7.934012 8.867835 1.414174 2.820643 5.760203 0.000000 6.986797 10.431503 6.764997 5.355873 6.664048 4.765293 4.513371 3.856910 5.989303 2.461444 6.331409 8.118006 5.175929 6.705878 8.545945 2.819815 1.411566 5.937421 2.443623 0.000000 8.278346 11.195409 7.225623 6.093542 7.534757 5.167938 5.183539 4.370922 6.658389 2.849120 7.415673 8.945949 5.651149 7.824664 9.327723 2.449448 2.449377 6.128497 1.413136 1.414803 0.000000 7.088788 9.746395 5.804808 2.880366 6.278989 3.704825 4.964442 6.154110 5.563820 6.240381 6.609124 7.152679 2.501086 5.883928 8.461914 6.530329 6.516525 1.418118 7.055309 7.040248 7.297441 0.000000 8.068913 9.804518 5.231081 3.694594 6.369795 2.931916 4.382201 5.038734 5.237691 4.895619 6.940169 7.362062 2.565266 6.733388 8.357785 4.723539 5.521529 1.419779 5.209459 5.942174 5.801255 2.451168 0.000000 8.451529 10.910170 6.917692 4.279552 7.607705 4.883213 6.236859 7.318716 6.825185 7.301858 8.005237 8.408580 3.807010 7.273844 9.700713 7.381773 7.623370 2.452736 7.770718 7.999079 8.070955 1.409887 2.828103 0.000000 9.289231 10.965586 6.447321 4.865114 7.685252 4.328269 5.786208 6.411560 6.564801 6.193489 8.282326 8.590250 3.850332 7.977638 9.613224 5.845923 6.792973 2.453929 6.144286 7.051639 6.748221 2.826550 1.411797 2.449164 0.000000 9.461409 11.474357 7.197069 5.102543 8.229527 5.135567 6.584127 7.431235 7.257842 7.285557 8.751540 9.057411 4.336259 8.213829 10.223843 7.092458 7.747672 2.834567 7.377655 8.009196 7.833175 2.447674 2.449168 1.415338 1.414483 0.000000 4.070414 6.770597 3.339425 2.378710 2.670508 2.059349 1.100475 2.197908 2.213645 2.824467 2.561623 4.141087 2.532670 2.908552 4.984386 4.062537 2.943471 4.006009 5.062317 4.212558 5.126745 4.972036 4.770895 6.320032 6.164318 6.828487 0.000000 6.904467 6.716094 2.750876 4.843117 3.853494 2.773816 2.175445 1.106446 2.692942 2.175533 4.599946 4.870561 4.140997 5.575375 4.986526 2.649594 3.466748 5.089384 4.060191 4.634144 4.874542 6.425516 5.047937 7.485747 6.345698 7.453651 3.092955 0.000000 5.718088 6.414874 3.405712 4.819889 3.320563 3.428370 2.166967 1.108633 2.726489 2.172134 3.559688 4.511976 4.563685 4.722993 4.549146 3.313118 2.830151 5.831291 4.520947 4.177025 4.870521 7.050937 6.110577 8.278245 7.495732 8.474349 2.523965 1.775778 0.000000 6.774269 7.443434 2.752914 3.224199 4.117069 1.021812 2.135294 2.742765 2.808625 3.263610 4.930723 5.120884 2.092728 5.224009 5.891781 3.511998 4.262755 2.623702 4.627678 5.219220 5.376473 3.946257 2.651610 4.926415 3.968749 4.936844 2.971598 2.608164 3.759895 0.000000 2.950512 5.743867 3.987450 3.934503 2.140506 3.999920 2.699602 3.310258 2.753763 4.185867 1.102631 3.410379 4.440421 2.178740 4.008803 5.569200 4.061045 5.942756 6.582781 5.361850 6.499768 6.726798 6.811452 8.123839 8.195512 8.775699 2.088700 4.159174 2.845807 4.802730 0.000000 2.909309 4.540057 4.395238 5.004024 2.108422 5.232442 4.012030 4.728147 3.374871 5.827182 1.104858 2.602228 5.598819 2.175710 3.140423 7.166588 5.814774 7.053950 8.268090 7.123045 8.252972 7.660616 8.030022 9.053189 9.369620 9.826705 3.610600 5.352781 4.167126 5.946025 1.768293 0.000000 4.495636 2.934072 3.773200 5.435312 2.118712 5.478004 4.622739 5.595115 3.329445 6.954231 2.595104 1.103644 5.815297 3.095212 2.181126 8.095573 7.323912 7.037002 9.359033 8.695896 9.628493 7.486932 8.008025 8.759832 9.211692 9.547539 4.646030 5.842528 5.305366 5.943572 3.632509 2.387449 0.000000 5.694135 2.992888 2.434394 5.182364 2.117832 4.660504 4.089122 5.038662 2.580852 6.476592 3.381598 1.102220 5.174716 3.947732 2.166466 7.390408 7.159682 6.199923 8.729045 8.531387 9.238860 6.760930 6.973535 7.920130 8.105533 8.527942 4.509128 4.986220 5.009684 4.851437 4.231810 3.629013 1.795887 0.000000 2.444621 6.638679 4.372772 2.193583 2.848559 3.595918 3.143261 4.517706 3.270734 5.189988 2.213219 3.915647 3.207245 1.101244 5.203975 6.394462 5.040180 4.532296 7.289983 6.131038 7.178530 4.855008 5.764071 6.251780 6.981942 7.191490 2.393011 5.282371 4.646116 4.535122 2.540588 3.110955 3.850815 4.289956 0.000000 2.431842 5.569853 4.718172 3.811289 2.792381 4.935481 4.327737 5.647953 3.788542 6.606593 2.205235 3.179003 4.692975 1.100471 4.520607 7.844329 6.568968 5.924328 8.868129 7.757419 8.832758 6.092306 7.171991 7.427210 8.336927 8.449559 3.812572 6.264870 5.561906 5.730596 3.107889 2.541866 2.638083 3.635514 1.816275 0.000000 6.644986 2.434098 2.811049 6.557421 2.809948 5.411571 4.424315 4.594122 3.066944 6.102946 3.940498 2.191585 6.385999 5.194430 1.098579 6.955638 6.907195 7.533495 8.342361 8.299526 8.940453 8.425804 8.020043 9.607475 9.257202 9.983349 5.000489 4.342276 4.186444 5.463727 4.365742 3.895200 3.099510 2.479173 5.656364 5.259284 0.000000 5.616884 2.427438 4.004424 6.735770 2.771764 6.089645 4.859245 5.106701 3.675973 6.512630 3.233002 2.209666 6.889928 4.558974 1.100705 7.611274 6.976887 8.221491 8.907362 8.368167 9.245164 9.019341 8.912617 10.316588 10.226354 10.866409 5.058555 5.220526 4.422148 6.417542 3.699989 2.711793 2.566864 3.104313 5.308933 4.635575 1.816717 0.000000 8.513381 9.076271 4.837885 5.740712 6.072547 3.698978 3.827794 2.757459 4.841069 2.177699 6.634127 7.184774 4.810124 7.368167 7.373986 1.097537 3.433810 5.250873 2.177864 3.917300 3.441618 6.664549 4.654808 7.434982 5.705791 7.027322 4.515077 2.389700 3.572781 3.302883 6.020864 7.481197 8.124968 7.207481 6.825466 8.154066 6.688879 7.586884 0.000000 5.022310 8.550752 5.410646 4.253318 4.768170 3.905184 3.111705 2.765228 4.397702 2.183706 4.241432 6.222826 4.382938 4.732281 6.677080 3.436627 1.097835 5.590061 3.918425 2.171520 3.439265 6.634327 6.014931 7.850828 7.335310 8.161358 2.534238 3.829458 2.744532 4.616218 3.225829 4.975202 6.698727 6.784097 4.356701 5.808679 6.606621 6.416797 4.346167 0.000000 9.745778 11.448988 7.191674 6.920296 8.137470 5.404287 5.699116 4.732886 7.000353 3.452024 8.399922 9.400685 6.105539 8.933228 9.676109 2.178535 3.916520 6.266113 1.095896 3.438438 2.178924 7.546513 5.490999 8.099874 6.230297 7.522945 6.041749 4.740580 5.433455 5.191882 7.617860 9.275885 10.248281 9.493385 8.259519 9.834506 9.072568 9.771020 2.504489 5.014306 0.000000 6.902570 11.028066 7.581597 5.743132 7.208604 5.542708 5.238549 4.730624 6.694022 3.450792 6.665830 8.679429 5.771512 6.914904 9.147336 3.915456 2.175582 6.551099 3.437798 1.095652 2.179981 7.518522 6.682030 8.482886 7.750377 8.592113 4.741192 5.599465 4.920725 6.107434 5.665576 7.396338 9.150719 9.168194 6.367157 7.991442 9.003398 8.884110 5.012938 2.494743 4.345981 0.000000 9.092281 12.285796 8.301218 6.926932 8.597260 6.149529 6.243191 5.466519 7.734909 3.944718 8.420440 10.020581 6.514833 8.757216 10.415187 3.443618 3.442671 6.855954 2.181043 2.182015 1.095598 7.941734 6.457558 8.602484 7.253948 8.298240 6.135168 5.949964 5.945690 6.344121 7.488054 9.249899 10.680676 10.313501 8.080985 9.774792 10.033356 10.312627 4.347602 4.342956 2.513327 2.513678 0.000000 6.346776 9.451243 5.897220 2.545656 5.990633 3.987066 5.026347 6.370455 5.507887 6.564006 6.167739 6.819750 2.662986 5.238864 8.222010 7.060584 6.701316 2.163899 7.636739 7.302704 7.750844 1.094824 3.433179 2.189637 3.920999 3.449032 4.857257 6.758145 7.149957 4.431731 6.380742 7.169057 7.001584 6.492174 4.231920 5.356671 8.327943 8.737319 7.278306 6.639411 8.237999 7.677563 8.421542 0.000000 8.188073 9.610546 4.913256 4.022097 6.207538 2.665221 4.002499 4.345040 4.963083 4.103310 6.823300 7.254915 2.806044 6.849301 8.084412 3.747924 4.889383 2.189716 4.278651 5.307461 5.038645 3.448346 1.096511 3.923557 2.171215 3.437734 4.525481 4.257557 5.448696 2.193698 6.577282 7.894799 8.005555 6.931790 5.948989 7.389007 7.640573 8.592206 3.596862 5.519722 4.520461 6.160240 5.744387 4.340442 0.000000 8.841009 11.499978 7.753302 4.941009 8.300189 5.835514 7.129323 8.293006 7.636337 8.304849 8.634391 9.023486 4.674898 7.755037 10.384042 8.440331 8.549337 3.444187 8.805373 8.908143 9.033168 2.174332 3.923455 1.095359 3.442045 2.180339 7.133786 8.495657 9.214532 5.937398 8.825211 9.645539 9.270571 8.515977 6.756518 7.804720 10.367006 11.009729 8.520046 8.704570 9.144116 9.316193 9.527235 2.526444 5.018769 0.000000 10.223232 11.599416 7.001992 5.822714 8.428946 4.998798 6.420062 6.830957 7.222912 6.510018 9.087465 9.326898 4.737132 8.899549 10.243441 5.927573 7.195120 3.445495 6.106273 7.344236 6.833472 3.921831 2.175440 3.442206 1.095409 2.179714 6.886738 6.648698 7.936916 4.489469 8.941759 10.169097 10.022170 8.826118 7.924617 9.295173 9.790226 10.863030 5.678040 7.861457 5.998511 8.096538 7.257998 5.016160 2.495139 4.347775 0.000000 10.501230 12.436497 8.192125 6.174173 9.293690 6.207949 7.663349 8.468376 8.314266 8.278921 9.836159 10.076666 5.431812 9.272745 11.239570 7.987277 8.744994 3.930212 8.182593 8.923761 8.653034 3.440502 3.441311 2.181665 2.179750 1.095646 7.921814 8.444996 9.525332 5.952497 9.870964 10.906800 10.561393 9.500983 8.250819 9.472544 10.979177 11.911548 7.881399 9.197227 8.222169 9.491743 9.034908 4.358058 4.340118 2.512928 2.510529 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1739108 0.0955365 0.0858487</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= 296 297 297 297 298 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 21736 NPrTT= 108490 LenC2= 17898 LenP2D= 53762.</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= 320 RedAO= T EigKep= 1.02D-03 NBF= 320</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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= 295 295 295 296 297 MxSgAt= 48 MxSgA2= 48.</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">-1953.45206065832</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.37943019420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.072630464128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.71411187911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.334681684914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.77703557243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062923693318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.88046419111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103428618680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.88488395497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004419763864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.88517186358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000287908609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.88529483570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122972114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.88530230611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007470413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.88508302116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000219284950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.88509454236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011521199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.88508626075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008281608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.88509674073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010479978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.88509709002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000349289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.88509709418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.88509709452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.88509709445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.88509709461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</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">-1953.88509709</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">1.947189290753e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.705949640838e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.248861514603e+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=      329686 IEndB=      329686 NGot=   939524096 MDV=   939313771</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939313771 LenY=   939210930</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">1.03984743e+00 9.07025867e-01 6.51401837e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012086676 0.009924223 -0.035622566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023874445 -0.027548297 0.009288235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017740059 -0.024408553 0.064196746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025958863 -0.003556980 -0.064144743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001950044 -0.000322466 -0.008225325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002605797 0.009400874 -0.007055380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004710123 -0.005064360 -0.008745581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006348289 0.001395083 0.010196782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022078610 0.018441100 -0.058023672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006554415 -0.005524766 0.005206764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003765614 0.005576018 0.007291572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012554000 -0.002436220 0.000849812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017221493 0.003926352 0.064193203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022399860 -0.010208294 0.021595875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015089125 0.025474009 0.000230888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001384664 -0.001178591 0.002537831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001551636 -0.000513780 -0.002369707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010504338 0.001441949 -0.001631184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009318919 0.002718545 0.006821763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002202264 0.005361013 -0.010132589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006328200 0.007787557 -0.002380693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002902065 -0.006196010 -0.005952728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002507805 0.007194961 0.005681020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001952841 -0.009600991 -0.003973427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007115852 0.006285855 0.004329455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011348021 -0.001970865 0.001970679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008463986 -0.005771233 0.015454127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001754497 -0.001075223 -0.004824525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000644502 -0.002472823 -0.002914047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003921818 -0.002430313 0.001403688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002238672 -0.007077544 -0.001458628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006792925 -0.001171777 0.001342146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000232536 0.005674331 0.002398081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005581747 0.007863145 -0.004310345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010445592 -0.000536627 0.001406938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003620111 0.001664179 0.001603500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000550345 -0.002505875 -0.005240813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001861283 -0.001899045 -0.001529208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000319393 -0.003284202 0.005090249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005007995 -0.001424862 -0.003341895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003683188 0.001396449 0.002872567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000459880 0.002468226 -0.003493424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003083645 0.003900335 -0.001057467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002242503 -0.001044897 -0.001204112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001610696 0.003064170 0.000737960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001447972 -0.003680545 -0.001088859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002846442 0.002863940 0.001598696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003856472 -0.000917175 0.000422340</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064196746</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013511316</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90902696750</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90906074891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033781404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90906014004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000608872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90906092314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000783102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90906095897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90906097226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90906097286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90906097291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90906097290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1953.90906097</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.946103191245e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.632517514738e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.212772692376e+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=      329686 IEndB=      329686 NGot=   939524096 MDV=   939313771</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939313771 LenY=   939210930</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="320">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="320">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="320">-100.692663 -100.689933 -18.751632 -18.743281 -14.061432 -14.038314 -10.016912 -10.012524 -9.967752 -9.967474 -9.964160 -9.957500 -9.956219 -9.930551 -9.926644 -9.924712 -9.924627 -9.921890 -9.921133 -9.918754 -9.917236 -9.915140 -9.914571 -9.914348 -9.913488 -9.913381 -9.171287 -9.168551 -6.997085 -6.994225 -6.983469 -6.983153 -6.980831 -6.980467 -0.969041 -0.954571 -0.880568 -0.859091 -0.791469 -0.786853 -0.780640 -0.771309 -0.736029 -0.702472 -0.699012 -0.688717 -0.683967 -0.682417 -0.663914 -0.613694 -0.594774 -0.587029 -0.572284 -0.559001 -0.554985 -0.542688 -0.534207 -0.515877 -0.499849 -0.483159 -0.469879 -0.461806 -0.446283 -0.441727 -0.432109 -0.429601 -0.421165 -0.417509 -0.413662 -0.407561 -0.401605 -0.388845 -0.386640 -0.381736 -0.381289 -0.379192 -0.371055 -0.367332 -0.364842 -0.361753 -0.352122 -0.344715 -0.343384 -0.340179 -0.331814 -0.327677 -0.324738 -0.320015 -0.312337 -0.307350 -0.305500 -0.263024 -0.260184 -0.256894 -0.254446 -0.241852 -0.240357 -0.238584 -0.234544 -0.229402 -0.227980 -0.221141 -0.212623 -0.080824 -0.056347 -0.051041 -0.047071 -0.043683 -0.038821 -0.020211 0.000696 0.051698 0.054910 0.065302 0.074720 0.081318 0.084131 0.090226 0.092454 0.095539 0.098755 0.105378 0.111298 0.112454 0.114368 0.121095 0.126378 0.129261 0.131946 0.140497 0.144456 0.149865 0.151024 0.152764 0.160092 0.168263 0.170272 0.175052 0.182361 0.184904 0.190573 0.194843 0.196339 0.202353 0.208301 0.212653 0.216429 0.218753 0.230259 0.243149 0.246868 0.254489 0.257233 0.259741 0.261667 0.267282 0.271873 0.276947 0.281739 0.285101 0.287571 0.295989 0.303885 0.313530 0.318700 0.320205 0.325721 0.330097 0.333161 0.340063 0.344950 0.348731 0.354656 0.359694 0.360664 0.367869 0.371909 0.373221 0.373970 0.382062 0.384277 0.390178 0.393985 0.397161 0.400026 0.403479 0.405317 0.407730 0.412323 0.419874 0.423326 0.425758 0.427846 0.445809 0.449114 0.460359 0.461669 0.469920 0.479940 0.484998 0.489754 0.497647 0.510691 0.518393 0.529239 0.539282 0.545522 0.553953 0.578113 0.584859 0.592164 0.606311 0.612517 0.617865 0.620452 0.623148 0.636483 0.642563 0.655874 0.660023 0.675744 0.684190 0.694034 0.704086 0.710160 0.719173 0.721093 0.726818 0.738527 0.746967 0.756932 0.773949 0.783317 0.813116 0.824681 0.832293 0.852557 0.869296 0.872447 0.885000 0.892765 0.900815 0.907344 0.913236 0.916758 0.926568 0.929746 0.937297 0.938976 0.959358 0.966174 0.977148 0.982082 1.000314 1.025071 1.030266 1.038506 1.041948 1.060997 1.079568 1.091541 1.103924 1.109633 1.117057 1.126677 1.139274 1.146160 1.172484 1.175452 1.186125 1.195328 1.225296 1.243861 1.261621 1.300210 1.333336 1.346157 1.381789 1.417405 1.442377 1.471924 1.485361 1.498612 1.557177 1.725585 1.757243 5.900813 5.901785 5.904864 5.907383 5.919067 5.924471 8.657239 8.672810 22.273620 22.311470 22.451954 22.479727 22.488374 22.490014 22.537138 22.543601 22.547527 22.578787 22.585588 22.612953 22.617341 22.645076 22.654524 22.665607 22.672745 22.675314 22.764888 22.769599 31.492358 31.518486 41.562654 41.574186 217.530651 217.548923</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="320">137.017139 137.017154 29.117310 29.117413 22.046329 22.044520 15.956099 15.956800 15.957086 15.958154 15.957750 15.957908 15.956923 15.953722 15.955654 15.954703 15.955755 15.956123 15.955860 15.955748 15.954578 15.955745 15.954956 15.955847 15.955974 15.955092 21.398398 21.398398 20.479768 20.479925 20.497444 20.497890 20.497317 20.497837 2.354615 2.455123 2.059778 2.126551 1.505100 1.497552 2.221122 2.466001 1.576701 1.708875 2.014691 1.627773 1.865968 1.646474 1.880482 1.627894 1.763751 1.714433 1.590084 1.448513 1.453161 1.510195 1.485073 1.432102 1.234780 1.168195 1.117655 1.298265 1.319806 1.381139 1.209576 1.195465 1.280039 1.382145 1.352993 1.339551 1.416585 1.397775 1.213826 1.240244 1.368507 1.655429 1.420826 1.666746 1.832676 1.771401 1.406940 1.626621 1.410724 1.596077 1.276372 1.385434 1.235705 1.390730 1.417180 1.499298 1.388805 2.331638 2.336138 2.306560 2.296226 1.451881 1.471078 1.641509 1.178612 1.309327 2.115500 2.149601 2.306682 1.689263 1.957158 1.391010 1.416020 1.679833 2.409600 2.498569 1.930874 1.198138 1.314834 1.094919 1.311918 1.365287 1.452856 1.579583 1.520056 1.406111 1.521282 1.619666 1.428372 1.298176 1.380199 1.148936 1.200034 1.232145 1.216308 1.316377 1.280867 1.289715 1.439727 1.409173 1.393383 1.406566 1.360268 1.334142 1.438852 1.511369 1.481521 1.438233 1.497115 1.252373 1.439326 1.597269 1.426788 1.235463 1.244284 1.229461 1.459476 1.474926 1.373911 1.532221 1.340076 1.395451 1.506098 1.390753 1.485074 1.751211 1.451411 1.590006 1.732389 1.665259 1.587481 1.505732 1.875089 1.535383 1.571880 1.881469 1.780372 1.824974 1.832885 1.746230 1.813731 1.711259 2.102348 1.949907 1.870601 1.900491 1.929517 1.956949 2.107099 1.744533 1.995729 2.439809 2.026794 1.918967 1.922315 1.828074 1.923044 2.279793 2.273394 2.197982 2.246633 2.280896 1.919762 1.954015 2.077007 1.776795 1.938774 2.088319 2.136397 2.628501 2.516204 2.034647 2.026969 2.230064 2.342113 2.257935 2.399826 2.410201 3.050282 2.672706 2.591500 2.843567 2.327198 2.274077 2.333322 2.106897 2.379190 2.620178 2.613443 3.015635 3.079089 2.929265 2.886696 2.585363 2.923141 2.538826 2.554589 2.634605 2.584034 2.737170 2.717757 2.730317 2.628973 2.908040 2.852784 2.859679 2.899058 3.048050 2.900920 2.768983 2.950549 2.834751 2.932466 2.847371 2.975660 3.048198 2.845264 2.886459 2.970567 3.009534 2.978483 2.966104 3.024613 3.070186 2.799624 2.783701 2.838446 2.713652 2.771366 2.722672 2.686741 2.813228 2.802497 2.639374 2.600283 2.820558 2.784466 2.874801 2.843496 2.733354 2.740010 2.853737 2.947031 2.942359 2.963722 3.081378 2.970295 3.645896 3.156079 3.762975 5.183711 5.214279 16.525906 16.525354 16.521841 16.527221 16.561782 16.560877 34.760437 34.770377 57.410891 57.407777 57.407889 57.407440 57.408015 57.410055 57.407796 57.406309 57.405941 57.387529 57.393052 57.401393 57.385977 57.394539 57.389943 57.394587 57.396002 57.387148 57.381319 57.381743 80.072376 80.073165 105.842962 105.842297 561.710744 561.731570</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.946103191245D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9792.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-26T20:12:32.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.056185 -0.054358 -0.269236 -0.307397 -0.130855 -0.405553 -0.154910 -0.645368 0.218809 0.566746 -0.376911 -0.328869 0.187513 -0.604430 -0.582705 -0.453306 -0.377192 0.261011 -0.222995 -0.233391 -0.239643 -0.348433 -0.362515 -0.223403 -0.231716 -0.224393 0.271592 0.248526 0.222423 0.323263 0.245206 0.249061 0.237072 0.279228 0.354771 0.259604 0.304076 0.258141 0.231919 0.223988 0.227237 0.229322 0.231274 0.270840 0.234627 0.233410 0.230667 0.233440</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.87786421e-01 9.27766597e-01 5.99871163e-01</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5107 2.3581 1.5247</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7669</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.7784 8.2076 9.8960</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">377.5149 112.4422 88.2734 147.7152 54.7975 3.2445 137.2276 57.9810 -45.5666 -7.4620</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.763E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.5437002,1.7331664,-10.2768665,-7.270031,6.1021768,7.3574071</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H22Cl2N2O2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9877864 0.9277666 0.5998712</array>
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                        y3="-0.54844137"
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                     </property>
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                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.14" size="3">-0.000019638 -0.000014907 0.000023679</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006571 0.000009365 0.000005335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003897 -0.000000245 -0.000005405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006865 0.000015883 -0.000002987</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H22Cl2N2O2/c21-11-13-24(14-12-22)20(26)18(15-16-7-3-1-4-8-16)23-19(25)17-9-5-2-6-10-17/h1-10,18,23H,11-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,26,19,20,24,25,16,17,22,23,14,15,11,12,8,10,18,7,13,9,1,2,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,19.3,20.3,25.1,26.1/rA:48ClClO1O1NNCCC3C3CCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s5s7;s8;s5;s5;s4s6;s1s11;s2s12;s10;s10;s13;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s7;s8;s8;s6;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000248848</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H22Cl2N2O2)]</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="-3.1397"
                        y3="-0.54844"
                        z3="-4.01564"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.74035"
                        y3="-3.48278"
                        z3="2.01841"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.47943"
                        y3="-1.44619"
                        z3="1.94892"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.6839"
                        y3="-0.76896"
                        z3="-1.79675"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.81237"
                        y3="-1.30041"
                        z3="0.05062"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.56598"
                        y3="-0.14959"
                        z3="0.44087"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.83637"
                        y3="0.27109"
                        z3="0.34534"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.11306"
                        y3="1.52237"
                        z3="1.23252"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.73706"
                        y3="-0.89355"
                        z3="0.8317"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.24039"
                        y3="2.71638"
                        z3="0.87379"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.21109"
                        y3="-0.68269"
                        z3="-1.23749"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.60638"
                        y3="-2.46122"
                        z3="0.53045"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.2510"
                        y3="-0.63924"
                        z3="-0.66024"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.47393"
                        y3="-1.32705"
                        z3="-2.42621"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.68532"
                        y3="-1.9986"
                        z3="1.52188"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.73318"
                        y3="3.20151"
                        z3="1.78245"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.38271"
                        y3="3.3674"
                        z3="-0.3788"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.68997"
                        y3="-1.01271"
                        z3="-0.44162"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.54904"
                        y3="4.30743"
                        z3="1.44896"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.42996"
                        y3="4.47084"
                        z3="-0.7172"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.40084"
                        y3="4.9446"
                        z3="0.19636"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.27695"
                        y3="-1.93769"
                        z3="-1.34215"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.47732"
                        y3="-0.45716"
                        z3="0.60108"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.62383"
                        y3="-2.32446"
                        z3="-1.1869"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.82706"
                        y3="-0.84248"
                        z3="0.75239"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.40094"
                        y3="-1.78204"
                        z3="-0.13569"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.00511"
                        y3="0.51026"
                        z3="-0.71549"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.96813"
                        y3="1.2350"
                        z3="2.29112"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.1852"
                        y3="1.7805"
                        z3="1.11871"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.94862"
                        y3="-0.28061"
                        z3="1.37923"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.02783"
                        y3="0.40454"
                        z3="-1.22551"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.30095"
                        y3="-0.8151"
                        z3="-1.3615"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.07156"
                        y3="-2.95956"
                        z3="-0.33747"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.93124"
                        y3="-3.17259"
                        z3="1.03347"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.38996"
                        y3="-1.13328"
                        z3="-2.41172"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.68393"
                        y3="-2.40395"
                        z3="-2.51124"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.24026"
                        y3="-1.61512"
                        z3="2.45018"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.38497"
                        y3="-1.27164"
                        z3="1.08192"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.8462"
                        y3="2.71759"
                        z3="2.76103"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.13342"
                        y3="3.01234"
                        z3="-1.09687"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.29455"
                        y3="4.67187"
                        z3="2.16477"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.30741"
                        y3="4.96082"
                        z3="-1.68949"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.03188"
                        y3="5.80119"
                        z3="-0.06513"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.66049"
                        y3="-2.33233"
                        z3="-2.15632"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.05876"
                        y3="0.30819"
                        z3="1.26545"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.06901"
                        y3="-3.04427"
                        z3="-1.88224"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.43308"
                        y3="-0.40322"
                        z3="1.5522"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.44827"
                        y3="-2.0806"
                        z3="-0.01576"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <formula concise="C20H22Cl2N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.1321999999997</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/C20H22Cl2N2O2/c21-11-13-24(14-12-22)20(26)18(15-16-7-3-1-4-8-16)23-19(25)17-9-5-2-6-10-17/h1-10,18,23H,11-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,26,19,20,24,25,16,17,22,23,14,15,11,12,8,10,18,7,13,9,1,2,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,19.3,20.3,25.1,26.1/rA:48ClClO1O1NNCCC3C3CCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s5s7;s8;s5;s5;s4s6;s1s11;s2s12;s10;s10;s13;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s7;s8;s8;s6;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/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-17322.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=000248848-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000248848</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000216 0.000065 0.077447 0.024831</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.310683e-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">2519.7325344665</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">736</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="-3.139701"
                                 y3="-0.548441"
                                 z3="-4.015639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.740347"
                                 y3="-3.48278"
                                 z3="2.018408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.479428"
                                 y3="-1.44619"
                                 z3="1.948923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.683896"
                                 y3="-0.768956"
                                 z3="-1.796754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.812372"
                                 y3="-1.300409"
                                 z3="0.050617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.565984"
                                 y3="-0.149594"
                                 z3="0.440868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.836374"
                                 y3="0.271085"
                                 z3="0.345342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.113059"
                                 y3="1.522374"
                                 z3="1.232523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.737063"
                                 y3="-0.893553"
                                 z3="0.831697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.240387"
                                 y3="2.716384"
                                 z3="0.873787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.211086"
                                 y3="-0.682689"
                                 z3="-1.237488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.606375"
                                 y3="-2.461218"
                                 z3="0.530452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.250997"
                                 y3="-0.639238"
                                 z3="-0.660242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.473927"
                                 y3="-1.327051"
                                 z3="-2.426211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.685318"
                                 y3="-1.998602"
                                 z3="1.521878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.733177"
                                 y3="3.201512"
                                 z3="1.782446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.382714"
                                 y3="3.367402"
                                 z3="-0.378802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.689973"
                                 y3="-1.012714"
                                 z3="-0.44162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.549037"
                                 y3="4.307427"
                                 z3="1.448962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.429957"
                                 y3="4.470839"
                                 z3="-0.717199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.400843"
                                 y3="4.944601"
                                 z3="0.196364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.276946"
                                 y3="-1.937686"
                                 z3="-1.342146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.477319"
                                 y3="-0.45716"
                                 z3="0.601077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.623826"
                                 y3="-2.324462"
                                 z3="-1.186903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.82706"
                                 y3="-0.842484"
                                 z3="0.752386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.400937"
                                 y3="-1.782035"
                                 z3="-0.135687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.005113"
                                 y3="0.510256"
                                 z3="-0.715492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.968128"
                                 y3="1.235002"
                                 z3="2.291124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.185199"
                                 y3="1.780496"
                                 z3="1.118707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.948617"
                                 y3="-0.280605"
                                 z3="1.379233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.027828"
                                 y3="0.404541"
                                 z3="-1.225507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.300948"
                                 y3="-0.815104"
                                 z3="-1.361496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.071562"
                                 y3="-2.959555"
                                 z3="-0.337472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.931242"
                                 y3="-3.172593"
                                 z3="1.033475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.389963"
                                 y3="-1.133277"
                                 z3="-2.411721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.683928"
                                 y3="-2.403948"
                                 z3="-2.511237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.240261"
                                 y3="-1.615122"
                                 z3="2.450179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.384969"
                                 y3="-1.271636"
                                 z3="1.081924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.8462"
                                 y3="2.717591"
                                 z3="2.761034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.13342"
                                 y3="3.012345"
                                 z3="-1.096866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.294547"
                                 y3="4.671874"
                                 z3="2.16477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.307409"
                                 y3="4.960819"
                                 z3="-1.689492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.031882"
                                 y3="5.801189"
                                 z3="-0.065132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.660492"
                                 y3="-2.332331"
                                 z3="-2.15632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.058756"
                                 y3="0.308187"
                                 z3="1.265447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.069007"
                                 y3="-3.044272"
                                 z3="-1.882242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.433076"
                                 y3="-0.403215"
                                 z3="1.552204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.448275"
                                 y3="-2.0806"
                                 z3="-0.015759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C20H22Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.1321999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22Cl2N2O2/c21-11-13-24(14-12-22)20(26)18(15-16-7-3-1-4-8-16)23-19(25)17-9-5-2-6-10-17/h1-10,18,23H,11-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,26,19,20,24,25,16,17,22,23,14,15,11,12,8,10,18,7,13,9,1,2,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,19.3,20.3,25.1,26.1/rA:48ClClO1O1NNCCC3C3CCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s5s7;s8;s5;s5;s4s6;s1s11;s2s12;s10;s10;s13;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s7;s8;s8;s6;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 7.196070 0.000000 6.256074 4.723130 0.000000 4.426282 7.949289 4.378209 0.000000 4.148137 4.148250 2.324125 3.989876 0.000000 5.809616 7.305380 2.852911 2.324750 3.590259 0.000000 4.999509 6.398406 2.435985 2.825152 2.541855 1.467210 0.000000 5.994894 6.861558 3.075683 4.201876 3.500381 2.498275 1.558643 0.000000 5.057980 4.913111 1.272783 3.575657 1.389931 2.451581 1.550537 2.527201 0.000000 6.555272 8.365964 4.474166 4.487057 4.840180 3.008568 2.571759 1.521811 3.908127 0.000000 2.782309 4.983827 3.706048 3.935874 1.483161 4.167412 3.009035 3.919818 2.549261 4.983596 0.000000 4.954134 2.794895 2.750681 5.165856 1.485988 4.770766 3.895209 4.751687 2.458180 6.185088 2.538706 0.000000 5.526768 8.008732 3.861882 1.276750 4.177731 1.386159 2.489378 3.720737 3.349487 3.979657 4.499476 5.322727 0.000000 1.890971 5.922103 4.488320 3.267955 2.499986 4.341383 3.594040 4.832962 3.368212 5.676976 1.540022 3.363128 4.179329 0.000000 5.929249 1.887435 3.281045 6.430693 2.481937 5.671295 4.620615 5.024145 3.223304 6.512183 3.393978 1.536573 6.469108 4.574783 0.000000 7.917015 9.308166 5.150191 5.345813 5.986438 3.613543 3.621624 2.555486 4.876020 1.417335 6.305888 7.243322 4.581072 6.964639 7.514597 0.000000 6.013434 9.020856 5.458182 4.500856 5.279782 3.733785 3.212066 2.556150 4.631987 1.418824 5.014007 6.722466 4.336056 5.531993 7.135754 2.437976 0.000000 6.853777 9.122678 4.825609 2.433136 5.531805 2.456642 3.834393 4.867492 4.608056 4.921735 5.963625 6.533535 1.502642 5.541053 7.695597 5.151235 5.350773 0.000000 8.684790 10.683947 6.521171 6.087102 7.240517 4.674151 4.816661 3.858772 6.183014 2.462576 7.401151 8.557832 5.385821 7.934012 8.867835 1.414174 2.820644 5.760203 0.000000 6.986797 10.431503 6.764997 5.355873 6.664048 4.765294 4.513371 3.856911 5.989303 2.461445 6.331409 8.118006 5.175929 6.705877 8.545945 2.819815 1.411566 5.937421 2.443624 0.000000 8.278346 11.195409 7.225623 6.093543 7.534758 5.167939 5.183540 4.370923 6.658389 2.849121 7.415673 8.945949 5.651149 7.824664 9.327723 2.449448 2.449377 6.128498 1.413136 1.414803 0.000000 7.088789 9.746395 5.804808 2.880366 6.278989 3.704825 4.964442 6.154111 5.563820 6.240381 6.609125 7.152679 2.501086 5.883928 8.461914 6.530329 6.516525 1.418118 7.055309 7.040248 7.297441 0.000000 8.068913 9.804518 5.231081 3.694594 6.369795 2.931917 4.382201 5.038735 5.237691 4.895619 6.940169 7.362062 2.565266 6.733388 8.357784 4.723540 5.521530 1.419779 5.209460 5.942175 5.801256 2.451168 0.000000 8.451529 10.910170 6.917693 4.279552 7.607705 4.883213 6.236860 7.318717 6.825185 7.301859 8.005237 8.408580 3.807010 7.273844 9.700713 7.381773 7.623371 2.452737 7.770718 7.999080 8.070956 1.409887 2.828103 0.000000 9.289231 10.965586 6.447321 4.865113 7.685252 4.328269 5.786208 6.411560 6.564801 6.193488 8.282326 8.590249 3.850332 7.977637 9.613223 5.845922 6.792972 2.453929 6.144285 7.051638 6.748220 2.826550 1.411797 2.449164 0.000000 9.461410 11.474357 7.197070 5.102543 8.229527 5.135567 6.584128 7.431236 7.257842 7.285557 8.751541 9.057411 4.336259 8.213829 10.223843 7.092458 7.747672 2.834568 7.377655 8.009197 7.833176 2.447674 2.449167 1.415339 1.414484 0.000000 4.070415 6.770597 3.339426 2.378710 2.670509 2.059349 1.100475 2.197908 2.213645 2.824467 2.561623 4.141087 2.532671 2.908551 4.984386 4.062537 2.943471 4.006008 5.062317 4.212558 5.126746 4.972036 4.770896 6.320032 6.164318 6.828488 0.000000 6.904467 6.716094 2.750876 4.843117 3.853494 2.773816 2.175445 1.106446 2.692942 2.175533 4.599946 4.870560 4.140997 5.575374 4.986525 2.649595 3.466748 5.089383 4.060191 4.634144 4.874543 6.425516 5.047937 7.485747 6.345697 7.453651 3.092954 0.000000 5.718088 6.414874 3.405712 4.819888 3.320563 3.428370 2.166967 1.108632 2.726488 2.172134 3.559688 4.511975 4.563684 4.722992 4.549145 3.313119 2.830151 5.831290 4.520948 4.177025 4.870521 7.050936 6.110577 8.278245 7.495732 8.474349 2.523965 1.775778 0.000000 6.774269 7.443434 2.752914 3.224199 4.117069 1.021812 2.135295 2.742766 2.808626 3.263610 4.930723 5.120884 2.092728 5.224008 5.891781 3.511999 4.262755 2.623702 4.627678 5.219220 5.376473 3.946256 2.651609 4.926415 3.968749 4.936844 2.971598 2.608164 3.759895 0.000000 2.950513 5.743867 3.987450 3.934503 2.140507 3.999919 2.699601 3.310257 2.753763 4.185867 1.102631 3.410379 4.440421 2.178740 4.008802 5.569200 4.061045 5.942755 6.582780 5.361850 6.499768 6.726798 6.811452 8.123839 8.195511 8.775699 2.088700 4.159173 2.845807 4.802729 0.000000 2.909309 4.540057 4.395238 5.004023 2.108422 5.232442 4.012029 4.728147 3.374871 5.827182 1.104858 2.602228 5.598819 2.175710 3.140422 7.166588 5.814774 7.053949 8.268091 7.123045 8.252972 7.660616 8.030022 9.053189 9.369620 9.826705 3.610599 5.352780 4.167126 5.946025 1.768293 0.000000 4.495637 2.934072 3.773199 5.435311 2.118711 5.478004 4.622738 5.595115 3.329445 6.954231 2.595104 1.103644 5.815298 3.095212 2.181126 8.095574 7.323912 7.037002 9.359033 8.695897 9.628493 7.486932 8.008025 8.759832 9.211691 9.547539 4.646030 5.842528 5.305366 5.943572 3.632510 2.387449 0.000000 5.694136 2.992888 2.434394 5.182363 2.117832 4.660504 4.089122 5.038663 2.580853 6.476593 3.381598 1.102221 5.174716 3.947732 2.166466 7.390409 7.159683 6.199923 8.729045 8.531387 9.238861 6.760930 6.973536 7.920130 8.105533 8.527942 4.509128 4.986220 5.009684 4.851438 4.231810 3.629013 1.795887 0.000000 2.444620 6.638678 4.372772 2.193583 2.848559 3.595918 3.143261 4.517707 3.270735 5.189988 2.213220 3.915647 3.207245 1.101243 5.203975 6.394463 5.040181 4.532296 7.289983 6.131038 7.178531 4.855008 5.764071 6.251780 6.981942 7.191491 2.393011 5.282371 4.646116 4.535123 2.540588 3.110955 3.850815 4.289956 0.000000 2.431843 5.569853 4.718172 3.811289 2.792381 4.935480 4.327736 5.647953 3.788542 6.606594 2.205236 3.179003 4.692975 1.100471 4.520607 7.844329 6.568968 5.924328 8.868130 7.757419 8.832759 6.092306 7.171990 7.427210 8.336927 8.449559 3.812572 6.264870 5.561906 5.730596 3.107890 2.541866 2.638083 3.635514 1.816275 0.000000 6.644986 2.434097 2.811049 6.557420 2.809948 5.411570 4.424315 4.594122 3.066944 6.102946 3.940497 2.191584 6.385999 5.194430 1.098579 6.955639 6.907195 7.533495 8.342361 8.299527 8.940453 8.425804 8.020043 9.607475 9.257202 9.983349 5.000489 4.342276 4.186445 5.463727 4.365742 3.895199 3.099509 2.479173 5.656363 5.259284 0.000000 5.616884 2.427438 4.004423 6.735770 2.771764 6.089645 4.859245 5.106700 3.675973 6.512630 3.233001 2.209666 6.889928 4.558974 1.100705 7.611274 6.976887 8.221491 8.907362 8.368167 9.245164 9.019341 8.912617 10.316588 10.226353 10.866409 5.058555 5.220525 4.422148 6.417542 3.699989 2.711794 2.566865 3.104313 5.308933 4.635575 1.816717 0.000000 8.513382 9.076271 4.837886 5.740713 6.072548 3.698978 3.827795 2.757460 4.841069 2.177699 6.634128 7.184774 4.810124 7.368167 7.373986 1.097537 3.433810 5.250873 2.177864 3.917300 3.441618 6.664549 4.654809 7.434982 5.705791 7.027322 4.515077 2.389701 3.572781 3.302884 6.020864 7.481198 8.124968 7.207482 6.825467 8.154067 6.688880 7.586884 0.000000 5.022310 8.550752 5.410646 4.253318 4.768170 3.905183 3.111705 2.765227 4.397702 2.183707 4.241432 6.222826 4.382938 4.732280 6.677079 3.436627 1.097835 5.590061 3.918425 2.171520 3.439265 6.634327 6.014931 7.850828 7.335309 8.161358 2.534237 3.829458 2.744532 4.616218 3.225829 4.975201 6.698727 6.784097 4.356701 5.808679 6.606621 6.416797 4.346167 0.000000 9.745778 11.448988 7.191675 6.920296 8.137471 5.404287 5.699116 4.732886 7.000353 3.452024 8.399923 9.400685 6.105538 8.933227 9.676108 2.178534 3.916520 6.266113 1.095896 3.438438 2.178924 7.546513 5.490999 8.099875 6.230297 7.522945 6.041749 4.740580 5.433456 5.191883 7.617860 9.275885 10.248281 9.493385 8.259519 9.834506 9.072568 9.771020 2.504488 5.014306 0.000000 6.902570 11.028066 7.581597 5.743132 7.208605 5.542708 5.238549 4.730624 6.694022 3.450792 6.665831 8.679429 5.771512 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H22Cl2N2O2</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="2.446234"
                                 y3="0.137837"
                                 z3="4.044381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.116861"
                                 y3="-0.791434"
                                 z3="-2.074964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.401635"
                                 y3="-0.51864"
                                 z3="-2.088833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.950908"
                                 y3="-1.197438"
                                 z3="1.540697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.531349"
                                 y3="-0.138284"
                                 z3="-0.09368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.020068"
                                 y3="-0.289339"
                                 z3="-0.598237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.11522"
                                 y3="0.607273"
                                 z3="-0.353471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.080791"
                                 y3="1.97677"
                                 z3="-1.071401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.402188"
                                 y3="-0.062433"
                                 z3="-0.900619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.349751"
                                 y3="2.700739"
                                 z3="-0.645354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.633407"
                                 y3="0.407748"
                                 z3="1.281528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.718016"
                                 y3="-0.845109"
                                 z3="-0.641751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.49592"
                                 y3="-1.139754"
                                 z3="0.38756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.165759"
                                 y3="-0.615773"
                                 z3="2.332898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.565729"
                                 y3="0.112875"
                                 z3="-1.493047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.411245"
                                 y3="2.903249"
                                 z3="-1.562446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.496579"
                                 y3="3.186454"
                                 z3="0.67963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.679864"
                                 y3="-1.990421"
                                 z3="0.023448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.593618"
                                 y3="3.570819"
                                 z3="-1.167183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.675187"
                                 y3="3.852288"
                                 z3="1.079716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.72977"
                                 y3="4.046004"
                                 z3="0.156681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.894919"
                                 y3="-3.177651"
                                 z3="0.768628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.592415"
                                 y3="-1.636112"
                                 z3="-1.004893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.990233"
                                 y3="-4.01456"
                                 z3="0.472569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.691026"
                                 y3="-2.473273"
                                 z3="-1.297101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.888125"
                                 y3="-3.667368"
                                 z3="-0.564943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.153809"
                                 y3="0.749869"
                                 z3="0.737044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.07914"
                                 y3="1.798485"
                                 z3="-2.163388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.810209"
                                 y3="2.598551"
                                 z3="-0.851008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.300611"
                                 y3="-0.4285"
                                 z3="-1.570878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.052013"
                                 y3="1.339594"
                                 z3="1.378692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.688599"
                                 y3="0.676095"
                                 z3="1.46933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.315296"
                                 y3="-1.243912"
                                 z3="0.196249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.375924"
                                 y3="-1.683815"
                                 z3="-1.269792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.089991"
                                 y3="-0.840016"
                                 z3="2.260964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.766126"
                                 y3="-1.537797"
                                 z3="2.311239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.032139"
                                 y3="0.421658"
                                 z3="-2.402339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.926183"
                                 y3="0.983365"
                                 z3="-0.923951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.307588"
                                 y3="2.545777"
                                 z3="-2.594946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.685722"
                                 y3="3.045474"
                                 z3="1.406181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.403286"
                                 y3="3.722063"
                                 z3="-1.89006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.772171"
                                 y3="4.219707"
                                 z3="2.107358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.64484"
                                 y3="4.56298"
                                 z3="0.466063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.195667"
                                 y3="-3.417727"
                                 z3="1.576125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.478596"
                                 y3="-0.689443"
                                 z3="-1.546374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.146721"
                                 y3="-4.933415"
                                 z3="1.047917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.397902"
                                 y3="-2.190214"
                                 z3="-2.08458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.740696"
                                 y3="-4.316241"
                                 z3="-0.794131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C20H22Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.1321999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22Cl2N2O2/c21-11-13-24(14-12-22)20(26)18(15-16-7-3-1-4-8-16)23-19(25)17-9-5-2-6-10-17/h1-10,18,23H,11-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,26,19,20,24,25,16,17,22,23,14,15,11,12,8,10,18,7,13,9,1,2,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,19.3,20.3,25.1,26.1/rA:48ClClO1O1NNCCC3C3CCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s5s7;s8;s5;s5;s4s6;s1s11;s2s12;s10;s10;s13;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s7;s8;s8;s6;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1739108 0.0955365 0.0858487</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= 21736 NPrTT= 108490 LenC2= 17898 LenP2D= 53762.</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= 320 RedAO= T EigKep= 1.02D-03 NBF= 320</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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= 295 295 295 296 296 MxSgAt= 48 MxSgA2= 48.</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">-1953.47938428532</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.30324491104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.176139374285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.70097317288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.397728261844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.83367193730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132698764420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90193630472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068264367417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90854882186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006612517141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90880176227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252940409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90894586247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144100200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90896343429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017571827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90893831486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025119438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90894423317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005918315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90893988220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004350966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90894919192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009309719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90894964248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000450553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90894964792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90894964861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90894964874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.90894964880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</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">-1953.90894965</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">1.946103966438e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.632518794033e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.212773343479e+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=      330214 IEndB=      330214 NGot=   939524096 MDV=   939313243</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939313243 LenY=   939210402</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523292 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= 710000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 4.36D+02 7.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.79D+02 2.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 4.71D-01 5.55D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 1.83D-04 9.24D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">103 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 4.24D-08 1.87D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 5.35D-12 1.20D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 2.59D-15 2.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 688 with 147 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 251.12 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">297.585 0.650 219.517 19.488 3.901 236.247</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">475.519 -2.477 357.066 71.845 7.205 499.939</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">PT8520.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-26T20:48:24.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-100.69266 -100.68993 -18.75163 -18.74326 -14.06145 -14.03831 -10.01692 -10.01252 -9.96775 -9.96748 -9.96416 -9.95751 -9.95622 -9.93054 -9.92662 -9.92471 -9.92462 -9.92188 -9.92113 -9.91875 -9.91723 -9.91512 -9.91455 -9.91433 -9.91347 -9.91336 -9.17128 -9.16854 -6.99708 -6.99422 -6.98347 -6.98315 -6.98082 -6.98046 -0.96904 -0.95457 -0.88058 -0.85909 -0.79146 -0.78684 -0.78064 -0.77131 -0.73603 -0.70247 -0.69901 -0.68872 -0.68397 -0.68241 -0.66391 -0.61369 -0.59477 -0.58703 -0.57228 -0.55900 -0.55498 -0.54269 -0.53420 -0.51588 -0.49985 -0.48315 -0.46987 -0.46181 -0.44628 -0.44173 -0.43211 -0.42960 -0.42117 -0.41751 -0.41366 -0.40756 -0.40160 -0.38884 -0.38664 -0.38173 -0.38129 -0.37919 -0.37105 -0.36733 -0.36484 -0.36175 -0.35212 -0.34472 -0.34338 -0.34018 -0.33181 -0.32767 -0.32473 -0.32001 -0.31233 -0.30734 -0.30549 -0.26302 -0.26018 -0.25689 -0.25445 -0.24185 -0.24035 -0.23858 -0.23454 -0.22940 -0.22798 -0.22113 -0.21261</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="217">-0.08082 -0.05635 -0.05104 -0.04706 -0.04368 -0.03882 -0.02021 0.00070 0.05170 0.05491 0.06527 0.07473 0.08133 0.08416 0.09023 0.09245 0.09554 0.09876 0.10539 0.11130 0.11245 0.11438 0.12110 0.12639 0.12926 0.13196 0.14050 0.14446 0.14987 0.15102 0.15276 0.16010 0.16828 0.17029 0.17508 0.18236 0.18490 0.19059 0.19485 0.19636 0.20237 0.20831 0.21268 0.21643 0.21877 0.23028 0.24315 0.24688 0.25451 0.25725 0.25975 0.26169 0.26730 0.27190 0.27701 0.28179 0.28514 0.28759 0.29601 0.30390 0.31354 0.31869 0.32021 0.32572 0.33009 0.33317 0.34007 0.34497 0.34875 0.35465 0.35972 0.36068 0.36788 0.37191 0.37323 0.37400 0.38209 0.38430 0.39019 0.39399 0.39724 0.40003 0.40350 0.40534 0.40775 0.41237 0.41990 0.42331 0.42575 0.42785 0.44581 0.44912 0.46036 0.46176 0.46997 0.47994 0.48504 0.48979 0.49769 0.51073 0.51841 0.52924 0.53930 0.54554 0.55395 0.57812 0.58484 0.59218 0.60630 0.61252 0.61786 0.62048 0.62315 0.63652 0.64259 0.65588 0.66006 0.67575 0.68419 0.69405 0.70407 0.71019 0.71917 0.72110 0.72682 0.73854 0.74698 0.75692 0.77395 0.78331 0.81310 0.82465 0.83231 0.85254 0.86930 0.87244 0.88500 0.89279 0.90082 0.90735 0.91324 0.91676 0.92656 0.92975 0.93731 0.93897 0.95936 0.96617 0.97714 0.98209 1.00032 1.02510 1.03028 1.03852 1.04199 1.06100 1.07963 1.09159 1.10394 1.10964 1.11706 1.12669 1.13928 1.14617 1.17250 1.17546 1.18614 1.19535 1.22530 1.24390 1.26164 1.30020 1.33334 1.34620 1.38179 1.41743 1.44238 1.47190 1.48533 1.49861 1.55718 1.72563 1.75728 5.90086 5.90182 5.90483 5.90739 5.91907 5.92449 8.65725 8.67281 22.27363 22.31149 22.45196 22.47973 22.48838 22.49002 22.53715 22.54361 22.54754 22.57879 22.58559 22.61296 22.61734 22.64508 22.65454 22.66561 22.67276 22.67532 22.76490 22.76962 31.49234 31.51849 41.56267 41.57420 217.53066 217.54893</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.056169 -0.054367 -0.269253 -0.307494 -0.130870 -0.405633 -0.154419 -0.645320 0.218460 0.566957 -0.376844 -0.328611 0.187585 -0.604366 -0.582777 -0.453349 -0.377229 0.261314 -0.223028 -0.233429 -0.239652 -0.348555 -0.362705 -0.223423 -0.231755 -0.224375 0.271445 0.248483 0.222406 0.323252 0.245220 0.249019 0.237027 0.279172 0.354695 0.259576 0.304081 0.258151 0.231914 0.223985 0.227254 0.229324 0.231265 0.270866 0.234659 0.233406 0.230683 0.233421</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.056169 -0.054367 -0.269253 -0.307494 -0.130870 -0.082380 0.117026 -0.174431 0.218460 0.566957 0.117395 0.187589 0.187585 0.009906 -0.020546 -0.221435 -0.153244 0.261314 0.004226 -0.004105 -0.008386 -0.077690 -0.128046 0.009984 -0.001072 0.009046</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">-1.25014760e+00 5.62618322e-01 -5.62263303e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.97585172e+02 6.49577400e-01 2.19516981e+02 1.94876968e+01 3.90065131e+00 2.36247212e+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">-7.2267 -2.9394 0.0020 0.0024 0.0031 4.5770 14.2396 14.7126 19.8429</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="138">13.9010 14.6253 19.6520 21.3860 23.3940 31.0057 41.8500 55.2974 64.5590 79.4851 82.8231 93.7371 103.9818 145.1304 147.3079 165.2839 170.0500 207.0384 220.7191 233.2633 247.0059 283.7216 298.1801 338.2666 345.3080 367.1931 401.3221 402.3022 406.2289 409.8821 447.7506 488.9721 498.0958 546.1666 558.9004 569.9312 614.0374 617.3871 631.2644 660.9100 684.4954 693.3520 697.3152 703.4116 704.8434 717.7192 753.2733 783.0481 792.6790 796.9829 800.6909 834.5741 851.5606 857.1269 868.0794 881.7530 923.9393 939.0368 954.5263 974.6989 984.6850 990.2878 990.5731 996.0891 1001.5125 1005.0006 1017.0036 1023.4053 1027.4952 1041.0641 1044.6789 1055.9448 1071.0851 1084.4354 1090.9670 1119.7197 1140.5386 1154.0126 1173.4581 1173.9659 1188.0762 1189.8228 1201.4410 1216.4620 1227.7885 1255.3298 1264.7658 1273.1143 1275.7734 1288.6271 1300.6691 1308.2478 1318.0993 1334.7854 1340.0174 1354.1794 1363.1396 1383.1690 1385.4667 1407.5065 1433.0164 1440.8783 1450.3752 1459.9140 1462.2559 1476.0063 1480.8500 1484.7054 1491.1214 1501.3596 1563.7997 1581.9023 1595.2235 1599.3826 1611.6032 1614.9956 2980.2125 3022.2904 3032.9843 3041.1023 3041.7052 3062.0176 3077.6206 3087.3625 3101.6616 3111.3376 3113.9618 3124.7540 3133.1216 3133.8343 3134.4694 3145.9736 3146.4650 3153.9755 3158.8581 3164.5635 3170.3876 3550.8811</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">4.7701 7.6134 4.1709 6.3255 7.0977 8.2601 12.9256 6.7337 5.0599 5.5475 5.1115 2.8733 4.7923 3.3382 4.5058 4.9052 5.0660 4.7582 4.4330 6.3692 4.7146 5.4752 4.8488 2.4761 3.8817 4.5787 3.0713 2.8007 3.7400 3.6915 3.6599 4.5376 3.6374 5.2501 1.4504 3.1838 6.2473 6.3530 5.4646 6.6955 5.4438 4.5651 5.4414 1.8887 1.7006 4.5419 1.7853 1.1927 2.3958 2.7086 1.4395 4.6508 1.2617 1.2631 2.2406 2.8167 1.5866 1.4561 2.9864 1.3950 1.4792 6.0380 4.8030 1.3199 1.5129 1.3439 2.1893 2.4591 2.1162 2.5125 2.4131 3.6501 3.1130 1.6349 1.6566 1.4636 2.1359 1.4819 1.0557 1.0591 1.1280 1.1201 1.6836 2.3955 2.3338 1.3318 1.1857 1.2792 1.7033 1.3166 1.2644 1.4510 1.3302 1.2804 1.4751 1.2620 1.2740 7.5582 9.1396 2.4800 2.2173 2.1242 1.1069 1.1358 1.4704 1.4155 1.1083 2.2955 1.7200 1.2604 6.2941 6.1371 6.0605 6.5590 6.0167 6.1974 1.0616 1.0620 1.0602 1.0935 1.0629 1.0574 1.0978 1.0901 1.1047 1.0886 1.0874 1.0863 1.0896 1.0882 1.1122 1.0953 1.0925 1.1116 1.0959 1.1013 1.1009 1.0773</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0005 0.0010 0.0009 0.0017 0.0023 0.0047 0.0133 0.0121 0.0124 0.0206 0.0207 0.0149 0.0305 0.0414 0.0576 0.0790 0.0863 0.1202 0.1272 0.2042 0.1695 0.2597 0.2540 0.1669 0.2727 0.3637 0.2915 0.2671 0.3636 0.3654 0.4323 0.6392 0.5317 0.9227 0.2669 0.6093 1.3878 1.4267 1.2830 1.7231 1.5028 1.2930 1.5589 0.5506 0.4978 1.3785 0.5968 0.4309 0.8869 1.0137 0.5438 1.9086 0.5391 0.5467 0.9948 1.2903 0.7980 0.7565 1.6032 0.7809 0.8450 3.4887 2.7767 0.7716 0.8941 0.7997 1.3341 1.5175 1.3163 1.6044 1.5517 2.3979 2.1042 1.1328 1.1617 1.0811 1.6370 1.1627 0.8565 0.8600 0.9381 0.9343 1.4318 2.0885 2.0728 1.2365 1.1175 1.2216 1.6334 1.2881 1.2603 1.4632 1.3616 1.3441 1.5606 1.3636 1.3947 8.5196 10.3364 2.8947 2.6827 2.5984 1.3719 1.4263 1.8524 1.8169 1.4319 2.9814 2.2533 1.6739 9.0687 9.0484 9.0867 9.8854 9.2071 9.5237 5.5552 5.7153 5.7462 5.9586 5.7940 5.8411 6.1266 6.1217 6.2619 6.2091 6.2128 6.2494 6.3021 6.2966 6.4379 6.3870 6.3724 6.5148 6.4429 6.4983 6.5196 8.0029</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                     <scalar dataType="xsd:string"
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                     <scalar dataType="xsd:string"
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-1953.590947</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">189.160</scalar>
                     </list>
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                     </list>
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                     </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.618</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.313</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.961</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.823</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.954</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.946</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.908</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.735</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.707</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.879</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.810</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.790</scalar>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.768</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.465</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.8756 14.1619 -2.6230</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0189 10.3183 -15.3372 7.8756 14.1619 -2.6230</array>
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               <property dictRef="cc:virtualorbs">
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                        y3="-0.403215"
                        z3="1.552204"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.448275"
                        y3="-2.0806"
                        z3="-0.015759"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.1321999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H22Cl2N2O2/c21-11-13-24(14-12-22)20(26)18(15-16-7-3-1-4-8-16)23-19(25)17-9-5-2-6-10-17/h1-10,18,23H,11-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,26,19,20,24,25,16,17,22,23,14,15,11,12,8,10,18,7,13,9,1,2,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,19.3,20.3,25.1,26.1/rA:48ClClO1O1NNCCC3C3CCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s5s7;s8;s5;s5;s4s6;s1s11;s2s12;s10;s10;s13;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s7;s8;s8;s6;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
