<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259180</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-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="Br"
                        id="a1"
                        x3="-2.48029"
                        y3="-2.6411"
                        z3="2.20313"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-6.18859"
                        y3="1.2565"
                        z3="0.3185"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.45913"
                        y3="-0.44976"
                        z3="1.14511"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.73967"
                        y3="0.54848"
                        z3="-1.16354"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.5282"
                        y3="1.37899"
                        z3="-1.60481"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.92884"
                        y3="1.50278"
                        z3="-1.94374"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.5093"
                        y3="-0.85739"
                        z3="-1.11719"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.5095"
                        y3="0.89725"
                        z3="-0.01625"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.25533"
                        y3="-1.41549"
                        z3="-0.02133"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.88779"
                        y3="-0.30728"
                        z3="0.6749"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.86231"
                        y3="1.88947"
                        z3="-0.2364"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.75153"
                        y3="-1.66665"
                        z3="-1.97126"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.94672"
                        y3="2.15335"
                        z3="0.41621"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.25023"
                        y3="-2.79441"
                        z3="0.18568"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.71529"
                        y3="-0.23011"
                        z3="1.79282"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.36774"
                        y3="2.01847"
                        z3="-2.65655"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.02125"
                        y3="1.07656"
                        z3="0.28558"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.76177"
                        y3="-3.0399"
                        z3="-1.73263"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.76902"
                        y3="2.19628"
                        z3="1.54367"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.50127"
                        y3="-3.59919"
                        z3="-0.67415"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.15011"
                        y3="1.02669"
                        z3="2.22214"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.76894"
                        y3="-0.16358"
                        z3="0.93684"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.3413"
                        y3="1.48412"
                        z3="0.11801"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.83267"
                        y3="-0.97608"
                        z3="1.36443"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.39152"
                        y3="0.66719"
                        z3="0.5652"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.15602"
                        y3="-0.56173"
                        z3="1.17577"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.34145"
                        y3="2.52912"
                        z3="-1.79029"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.05017"
                        y3="1.23796"
                        z3="-3.0267"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.10036"
                        y3="2.97458"
                        z3="-0.2159"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.0144"
                        y3="1.74629"
                        z3="0.44502"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.15923"
                        y3="-1.23206"
                        z3="-2.77158"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.66633"
                        y3="3.06223"
                        z3="-0.10383"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.82313"
                        y3="-3.22911"
                        z3="1.00136"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.01505"
                        y3="-1.13388"
                        z3="2.3187"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.15914"
                        y3="1.54513"
                        z3="-3.63019"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.23745"
                        y3="3.1057"
                        z3="-2.75818"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.42998"
                        y3="1.81405"
                        z3="-2.43351"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.18024"
                        y3="-3.69802"
                        z3="-2.37803"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.12457"
                        y3="3.16027"
                        z3="1.90692"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.48644"
                        y3="-4.67679"
                        z3="-0.5279"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.79428"
                        y3="1.10343"
                        z3="3.09534"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.55929"
                        y3="2.43945"
                        z3="-0.36495"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.98446"
                        y3="-1.19433"
                        z3="1.50775"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.28842"
                        y3="-1.39349"
                        z3="1.42895"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
               </bondArray>
               <formula concise="C21H18Br2N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.0454999999997</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/C21H18Br2N2O/c1-24(12-14-10-15(22)11-18(23)21(14)26)13-25-19-8-4-2-6-16(19)17-7-3-5-9-20(17)25/h2-11,26H,12-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,21,18,19,14,15,12,13,23,26,11,6,17,25,9,10,24,7,8,22,2,1,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44BrBrONNCC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s7;s8s9;s5;s7;s8;s9;s10;s5;s11;s12;s13;s14s18;s15s19;s3s17;s17;s1s22;s2s23;s24s25;s6;s6;s11;s11;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s23;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24346.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=000259180.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">000259180</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">78.9183361 78.9183361 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 23 23 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">24 25 22 44 6 7 8 6 11 16 27 28 9 12 10 13 10 14 15 17 29 30 18 31 19 32 20 33 21 34 35 36 37 22 23 20 38 21 39 40 41 24 25 42 26 26 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.8973 1.9073 1.3568 1.0002 1.4754 1.4254 1.425 1.501 1.4982 1.4899 1.1168 1.1215 1.4384 1.3995 1.4393 1.3986 1.4536 1.3944 1.393 1.5088 1.1111 1.1196 1.3939 1.0864 1.3961 1.084 1.3957 1.0874 1.3975 1.0878 1.1025 1.0997 1.1045 1.4233 1.3917 1.4071 1.0899 1.4048 1.0898 1.0876 1.0878 1.4052 1.4037 1.0924 1.3995 1.3923 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">22 6 6 7 6 6 11 4 4 4 5 5 27 4 4 9 4 4 10 7 7 10 8 8 9 5 5 5 17 17 29 7 7 18 8 8 19 9 9 20 10 10 21 5 5 5 35 35 36 11 11 22 12 12 20 13 13 21 14 14 18 15 15 19 3 3 17 17 17 25 1 1 22 2 2 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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="79">44 7 8 8 11 16 16 5 27 28 27 28 28 9 12 12 10 13 13 10 14 14 9 15 15 17 29 30 29 30 30 18 31 31 19 32 32 20 33 33 21 34 34 35 36 37 36 37 37 22 23 23 20 38 38 21 39 39 18 40 40 19 41 41 17 24 24 25 42 42 22 26 26 23 26 26 25 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">114.0394 124.4949 124.3561 107.61 113.2404 110.62 111.8902 111.1436 108.5862 107.3646 113.7912 107.6731 108.0431 108.8839 129.6433 121.4274 108.8911 129.6191 121.3975 107.1436 119.6639 133.1916 107.0784 119.6779 133.2435 107.6799 113.4145 109.7363 110.8073 108.7858 106.3459 117.4675 120.8958 121.6173 117.4812 121.5884 120.9293 118.7336 120.3142 120.952 118.7643 120.3749 120.8608 109.4211 115.0112 108.6589 108.6886 106.3106 108.3964 119.445 121.9484 118.5827 121.6162 119.3156 119.0677 121.6145 119.2438 119.1417 121.0807 119.723 119.1963 121.0625 119.624 119.3135 115.1611 124.203 120.5872 120.0585 119.9084 120.0328 120.0882 119.6719 120.2398 118.9422 119.2635 121.7934 118.711 120.264 121.0245</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">44 44 7 7 7 8 8 8 6 6 8 8 6 6 7 7 11 11 11 16 16 16 6 6 6 16 16 16 6 6 6 11 11 11 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 7 7 14 14 7 7 10 10 8 8 9 9 5 5 29 29 30 30 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 11 11 23 23 11 11 22 22 12 12 38 38 13 13 39 39 3 3 17 17 17 17 42 42 1 1 22 22 2 2 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 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="116">22 22 6 6 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 16 16 16 16 16 16 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 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="116">17 24 5 27 28 5 27 28 9 12 9 12 10 13 10 13 4 27 28 4 27 28 17 29 30 17 29 30 35 36 37 35 36 37 10 14 10 14 18 31 18 31 9 15 9 15 19 32 19 32 8 15 8 15 20 33 20 33 21 34 21 34 22 23 22 23 22 23 20 38 20 38 21 39 21 39 18 40 18 40 19 41 19 41 3 24 3 24 25 42 25 42 14 40 14 40 15 41 15 41 1 26 1 26 2 26 2 26 25 43 25 43 24 43 24 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">-168.1755 14.3572 54.1822 -179.9179 -63.3325 -101.935 23.9649 140.5503 -165.6774 16.7901 -6.2057 176.2618 165.7163 -17.8041 6.209 -177.3114 70.7626 -52.1922 -171.9104 -162.7168 74.3284 -45.3898 -148.7347 88.2868 -30.4764 85.4202 -37.5582 -156.3214 58.2296 -64.4135 173.9108 -174.5024 62.8546 -58.8211 3.8261 -176.4792 -178.4005 1.2942 176.3366 -5.2392 -0.9271 177.4971 -3.8354 176.3055 179.3411 -0.518 -175.9152 3.7026 0.1821 179.7999 0.0049 179.8369 -179.6312 0.2007 -0.7919 179.0311 178.808 -1.369 0.5109 -179.4815 -179.3042 0.7034 85.3142 -92.8811 -150.1231 31.6816 -33.5542 148.2505 0.1071 179.856 -178.305 1.4439 0.1443 -179.867 -179.4762 0.5125 -0.0093 179.9534 -179.8311 0.1316 -0.195 179.8171 179.7974 -0.1906 6.0687 -176.3645 -175.6751 1.8917 177.0654 -2.7422 -1.1449 179.0475 0.3684 -179.5946 -179.3812 0.6559 -0.1426 179.8454 179.8687 -0.1433 -3.7657 176.1605 178.8974 -1.1765 -179.968 -0.322 -0.1606 179.4854 179.6295 -0.1244 -0.2969 179.9492 -179.2978 0.4541 1.0573 -179.1908</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">252</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 18145 NPrTT= 91521 LenC2= 16418 LenP2D= 51710.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 298 RedAO= T EigKep= 3.95D-04 NBF= 298</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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 252</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="126">0.00201 0.00486 0.00505 0.00549 0.00673 0.00992 0.01358 0.01486 0.01632 0.01665 0.01752 0.01775 0.01855 0.01877 0.02005 0.02049 0.02060 0.02066 0.02085 0.02085 0.02089 0.02091 0.02097 0.02104 0.02120 0.02126 0.02133 0.02139 0.02144 0.02147 0.02153 0.02156 0.02200 0.02263 0.02536 0.05423 0.05966 0.06393 0.06698 0.06870 0.07290 0.09678 0.10081 0.13168 0.13351 0.14822 0.15759 0.15949 0.15951 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16025 0.16066 0.16293 0.17776 0.18125 0.18996 0.19874 0.21773 0.21968 0.22005 0.22356 0.22597 0.22674 0.23478 0.24382 0.24452 0.24615 0.24827 0.24921 0.24969 0.25005 0.25037 0.25174 0.25368 0.28628 0.29416 0.31330 0.31601 0.31950 0.32215 0.32651 0.32787 0.33240 0.33416 0.33565 0.34071 0.34368 0.34461 0.34560 0.34831 0.34848 0.35071 0.35084 0.35100 0.35159 0.35255 0.35526 0.35682 0.37677 0.38021 0.40242 0.40816 0.41437 0.41800 0.42292 0.42426 0.43079 0.43351 0.44245 0.44829 0.45415 0.45637 0.45928 0.46046 0.46190 0.46495 0.46613 0.47710 0.48646 0.53076</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.70289973D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00043805 0.00000006</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="242">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 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 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>
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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">0.000009 0.000003 0.001760 0.000438</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.467644e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 23 23 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">24 25 22 44 6 7 8 6 11 16 27 28 9 12 10 13 10 14 15 17 29 30 18 31 19 32 20 33 21 34 35 36 37 22 23 20 38 21 39 40 41 24 25 42 26 26 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.9677 1.9628 1.387 0.9936 1.4582 1.411 1.414 1.4784 1.4852 1.4739 1.116 1.1079 1.4361 1.4102 1.4388 1.412 1.4585 1.4146 1.4137 1.5211 1.1183 1.1031 1.4117 1.0933 1.4126 1.095 1.4115 1.0959 1.4113 1.0958 1.1049 1.1193 1.1032 1.4252 1.4116 1.4243 1.0961 1.4224 1.0959 1.0956 1.0953 1.4174 1.4107 1.0945 1.4088 1.408 1.0921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">22 6 6 7 6 6 11 4 4 4 5 5 27 4 4 9 4 4 10 7 7 10 8 8 9 5 5 5 17 17 29 7 7 18 8 8 19 9 9 20 10 10 21 5 5 5 35 35 36 11 11 22 12 12 20 13 13 21 14 14 18 15 15 19 3 3 17 17 17 25 1 1 22 2 2 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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="79">44 7 8 8 11 16 16 5 27 28 27 28 28 9 12 12 10 13 13 10 14 14 9 15 15 17 29 30 29 30 30 18 31 31 19 32 32 20 33 33 21 34 34 35 36 37 36 37 37 22 23 23 20 38 38 21 39 39 18 40 40 19 41 41 17 24 24 25 42 42 22 26 26 23 26 26 25 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">111.797 124.7301 126.541 108.6244 113.9561 113.167 114.0701 112.7719 107.2248 109.6408 113.0428 106.7611 107.2481 108.8992 129.1387 121.962 108.6664 129.8136 121.52 106.8902 119.4824 133.6273 106.9191 119.593 133.4879 111.5739 111.4198 107.4623 109.1319 108.9945 108.1604 117.5591 121.07 121.319 117.8167 122.026 120.1572 118.959 120.6714 120.3694 119.1455 120.5189 120.3356 109.7868 113.5344 109.6337 108.1083 107.7688 107.8304 119.3883 121.4464 119.1579 121.3241 119.321 119.3524 121.3434 119.2093 119.4473 120.7102 119.8624 119.4274 120.5814 119.9543 119.4643 117.0295 123.975 118.98 120.4406 119.2534 120.306 118.4305 119.3476 122.2206 119.5454 119.0477 121.4068 117.772 120.7777 121.4491</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="115">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">44 44 7 7 7 8 8 8 6 6 8 8 6 6 7 7 11 11 11 16 16 16 6 6 6 16 16 16 6 6 6 11 11 11 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 7 7 14 14 7 7 10 10 8 8 9 9 5 5 29 29 30 30 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 11 11 23 23 11 11 22 22 12 12 38 38 13 13 39 39 3 3 17 17 17 17 42 42 1 1 22 22 2 2 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">22 22 6 6 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 16 16 16 16 16 16 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 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="115">17 24 5 27 28 5 27 28 9 12 9 12 10 13 10 13 4 27 28 4 27 28 17 29 30 17 29 30 35 36 37 35 36 37 10 14 10 14 18 31 18 31 9 15 9 15 19 32 19 32 8 15 8 15 20 33 20 33 21 34 21 34 22 23 22 23 22 23 20 38 20 38 21 39 21 39 18 40 18 40 19 41 19 41 3 24 3 24 25 42 25 42 14 40 14 40 15 41 15 41 1 26 1 26 2 26 2 26 25 43 25 43 24 43 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-174.8198 6.6311 67.7967 -167.1327 -51.0126 -116.3489 8.7217 124.8418 176.2397 -3.9131 -0.2464 179.6008 -176.2786 3.6196 0.1269 -179.9749 65.2384 -56.6022 -174.288 -162.2628 75.8965 -41.7892 -154.6648 83.0797 -35.2395 73.2707 -48.9848 -167.304 52.5633 -68.5659 170.7723 -174.9935 63.8774 -56.7844 0.2666 -179.8049 -179.5937 0.3347 179.5226 -3.0619 -0.6478 176.7677 0.0388 -179.9895 -179.8695 0.1022 -179.9854 0.1114 -0.0985 179.9983 -0.1855 179.8485 179.9006 -0.0655 0.1652 -179.9918 -179.9294 -0.0864 -0.0565 179.9985 179.9061 -0.0388 80.0039 -98.9918 -156.4344 24.5699 -38.5099 142.4944 0.4783 179.8995 -176.9304 2.4908 0.0527 -179.9124 179.9578 -0.0073 -0.33 179.7749 179.8266 -0.0685 0.0122 -179.9946 179.9573 -0.0495 4.0686 -177.3069 -176.9125 1.712 177.5587 -2.4598 -1.4392 178.5423 0.0032 179.8988 -179.4178 0.4778 -0.0104 179.9963 179.9546 -0.0386 -1.8737 177.702 179.6038 -0.8205 -179.681 0.2319 0.3376 -179.7494 179.1988 -0.4089 -0.3731 -179.9808 -179.4111 0.1938 0.6755</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Br"
                                 id="a1"
                                 x3="-2.480289"
                                 y3="-2.641096"
                                 z3="2.203128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-6.18859"
                                 y3="1.256503"
                                 z3="0.318499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.459134"
                                 y3="-0.449764"
                                 z3="1.145114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.739671"
                                 y3="0.548478"
                                 z3="-1.163544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.528196"
                                 y3="1.37899"
                                 z3="-1.604808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.92884"
                                 y3="1.502783"
                                 z3="-1.943736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.509304"
                                 y3="-0.857385"
                                 z3="-1.117187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.509498"
                                 y3="0.897251"
                                 z3="-0.016254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.255334"
                                 y3="-1.415491"
                                 z3="-0.021326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.88779"
                                 y3="-0.307283"
                                 z3="0.674896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.86231"
                                 y3="1.88947"
                                 z3="-0.236404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.751525"
                                 y3="-1.666646"
                                 z3="-1.971258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.946721"
                                 y3="2.153354"
                                 z3="0.416213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.250229"
                                 y3="-2.794412"
                                 z3="0.185677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.715289"
                                 y3="-0.230106"
                                 z3="1.792822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.367741"
                                 y3="2.018467"
                                 z3="-2.656555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.02125"
                                 y3="1.076556"
                                 z3="0.285577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.761768"
                                 y3="-3.0399"
                                 z3="-1.732631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.769016"
                                 y3="2.196277"
                                 z3="1.543674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.501271"
                                 y3="-3.599191"
                                 z3="-0.674148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.150113"
                                 y3="1.026686"
                                 z3="2.22214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.768935"
                                 y3="-0.163578"
                                 z3="0.936842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.341301"
                                 y3="1.484122"
                                 z3="0.11801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.832671"
                                 y3="-0.976075"
                                 z3="1.364426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.391517"
                                 y3="0.667187"
                                 z3="0.5652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.156015"
                                 y3="-0.561729"
                                 z3="1.175773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.341451"
                                 y3="2.529124"
                                 z3="-1.790294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.050169"
                                 y3="1.237958"
                                 z3="-3.026704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.100364"
                                 y3="2.974575"
                                 z3="-0.2159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.014401"
                                 y3="1.746292"
                                 z3="0.445015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.159227"
                                 y3="-1.232062"
                                 z3="-2.771584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.666325"
                                 y3="3.062235"
                                 z3="-0.10383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.823134"
                                 y3="-3.229113"
                                 z3="1.00136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.015046"
                                 y3="-1.133876"
                                 z3="2.318702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.159144"
                                 y3="1.545133"
                                 z3="-3.630187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.237447"
                                 y3="3.1057"
                                 z3="-2.758183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.429979"
                                 y3="1.814048"
                                 z3="-2.433511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.180243"
                                 y3="-3.698023"
                                 z3="-2.378026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.124572"
                                 y3="3.160272"
                                 z3="1.906917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.486442"
                                 y3="-4.67679"
                                 z3="-0.527902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.794275"
                                 y3="1.103429"
                                 z3="3.095336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.559293"
                                 y3="2.439449"
                                 z3="-0.364952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.984456"
                                 y3="-1.194329"
                                 z3="1.507749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.288422"
                                 y3="-1.393488"
                                 z3="1.428954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                        </bondArray>
                        <formula concise="C21H18Br2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.0454999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18Br2N2O/c1-24(12-14-10-15(22)11-18(23)21(14)26)13-25-19-8-4-2-6-16(19)17-7-3-5-9-20(17)25/h2-11,26H,12-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,21,18,19,14,15,12,13,23,26,11,6,17,25,9,10,24,7,8,22,2,1,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44BrBrONNCC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s7;s8s9;s5;s7;s8;s9;s10;s5;s11;s12;s13;s14s18;s15s19;s3s17;s17;s1s22;s2s23;s24s25;s6;s6;s11;s11;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s23;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 5.700404 0.000000 3.163289 6.035007 0.000000 6.270241 8.096609 3.340828 0.000000 5.871298 5.979479 3.303208 2.455134 0.000000 6.781620 7.472360 3.908952 1.475413 1.501050 0.000000 5.488440 8.110936 3.026369 1.425366 3.064401 2.567200 0.000000 6.507191 8.711938 3.460636 1.424974 3.461670 2.565216 2.300258 0.000000 5.373679 8.863119 3.108303 2.329752 4.250245 3.737856 1.438386 2.326672 0.000000 6.049665 9.217002 3.382796 2.330315 4.439541 3.737788 2.326886 1.439338 1.453565 0.000000 5.393997 5.392386 2.746481 3.070530 1.498249 2.504541 3.734373 3.521655 4.548487 4.440658 0.000000 5.368396 7.871022 3.557846 2.556484 3.323834 3.174504 1.399489 3.672340 2.475228 3.662462 4.273189 0.000000 7.458703 9.179749 4.348260 2.555040 4.093802 3.172451 3.671789 1.398566 3.661436 2.474899 3.873533 5.011118 0.000000 5.145038 9.361689 3.709251 3.640876 5.323792 4.974571 2.449183 3.706261 1.394381 2.613739 5.639575 2.858380 5.001863 0.000000 6.660812 10.122769 4.230081 3.639967 5.669237 4.972833 3.705132 2.449004 2.612994 1.393007 5.437350 5.001584 2.857732 3.362288 0.000000 6.823915 5.715953 4.622815 3.747794 1.489946 2.459334 4.349433 4.822997 5.644747 5.883640 2.475728 4.305924 5.298555 6.658213 7.119707 0.000000 4.208165 4.171353 2.347054 4.064892 2.427804 3.722168 4.262943 4.544329 4.959199 5.115198 1.508786 4.506300 5.085007 5.765406 6.073470 3.157596 0.000000 5.114702 8.424588 4.059658 3.762527 4.605099 4.550653 2.387667 4.636989 2.792492 4.217031 5.401390 1.393870 6.030045 2.440427 5.389531 5.565566 5.363167 0.000000 7.930250 10.076614 5.003762 3.763311 5.389520 4.550776 4.638031 2.388981 4.217265 2.792695 4.971115 6.031764 1.396130 5.390533 2.439733 6.637757 6.030237 6.869881 0.000000 5.004946 9.148611 4.131803 4.183241 5.455928 5.288636 2.777382 4.654819 2.400694 3.818247 5.991956 2.445270 6.030753 1.395674 4.726368 6.612053 5.932271 1.407145 6.606728 0.000000 7.577283 10.515010 4.958331 4.183512 6.054438 5.287513 4.655610 2.778269 3.819366 2.401436 5.649179 6.032332 2.445180 4.728375 1.397466 7.431824 6.468268 6.607437 1.404811 6.066596 0.000000 2.871864 4.683196 1.356782 4.150778 3.221635 4.283979 3.930300 4.509849 4.322050 4.666300 2.532485 4.131462 5.279833 4.862018 5.551022 4.223124 1.423285 4.669451 6.050294 5.009289 6.172831 0.000000 4.701753 2.863400 3.619633 5.322977 3.300411 4.741861 5.526005 5.881691 6.304720 6.505446 2.536792 5.571679 6.330562 7.040997 7.452452 3.446545 1.391662 6.381757 7.286720 7.065273 7.794735 2.420276 0.000000 1.897337 4.164200 2.441061 5.442537 4.435458 5.589064 5.002523 5.827040 5.291615 5.800552 3.828358 4.944708 6.640317 5.525547 6.604224 5.223178 2.456749 5.174082 7.326542 5.460730 7.314779 1.405174 2.804430 0.000000 4.156962 1.907256 4.128864 6.371351 4.487856 5.941311 6.322534 6.929288 6.990149 7.345062 3.819928 6.191226 7.488700 7.499300 8.248181 4.620485 2.421557 6.751212 8.360014 7.379899 8.708280 2.776009 1.403679 2.401889 0.000000 2.861343 2.858714 3.698703 6.439261 4.965792 6.312630 6.118898 6.926660 6.577792 7.066174 4.341787 5.933683 7.641823 6.856028 7.902414 5.396167 2.834369 6.227739 8.399290 6.682310 8.521133 2.431823 2.442975 1.399468 1.392299 0.000000 7.568639 7.922631 4.553296 2.115267 2.202906 1.116767 3.456832 2.678537 4.418644 4.063684 2.771334 4.240902 2.754409 5.750685 5.107561 2.889792 4.210339 5.599409 4.137536 6.231177 5.123039 4.935830 5.163508 6.297775 6.471637 6.969437 0.000000 7.406911 7.974356 4.746627 2.102893 2.129064 1.121460 2.871850 3.362816 4.186348 4.412082 3.444970 3.104815 4.035906 5.293349 5.699641 2.567585 4.520052 4.478601 5.403597 5.397779 6.099562 5.061753 5.406924 6.265813 6.545189 6.928495 1.811260 0.000000 6.268305 5.396980 3.740272 3.853541 2.191423 3.044546 4.722987 4.169681 5.529127 5.241134 1.111100 5.296386 4.177663 6.683483 6.123354 2.634849 2.168406 6.476258 5.235715 7.084694 6.107849 3.409370 2.711963 4.594122 4.094612 4.876392 2.939320 3.942239 0.000000 5.344494 6.223584 2.353091 2.645520 2.151998 2.569363 3.384427 2.675659 3.903348 3.539263 1.119578 4.246160 2.960579 5.067956 4.406734 3.406484 2.148916 5.311152 3.937851 5.660168 4.558522 2.658907 3.381775 4.045049 4.537734 4.822171 2.714865 3.658422 1.785550 0.000000 5.805186 7.485743 4.041644 2.872963 2.941345 2.959225 2.167976 4.201142 3.462836 4.492048 4.149053 1.086371 5.421551 3.944442 5.872248 3.593160 4.407996 2.170428 6.588288 3.435640 6.779852 4.314150 5.289717 5.111121 5.954036 5.886619 4.062894 2.638155 5.080737 4.386123 0.000000 8.021077 9.047019 4.864411 2.881086 3.910398 2.972541 4.210583 2.172423 4.497305 3.465417 3.720782 5.432869 1.084035 5.878543 3.941716 4.886670 5.105675 6.596695 2.163349 6.786546 3.428589 5.582150 6.215402 6.978731 7.483114 7.830378 2.209900 3.805672 3.769375 3.010920 5.642999 0.000000 5.469580 10.089510 4.303339 4.486747 6.265631 5.886661 3.440855 4.261547 2.158126 2.940723 6.427632 3.945798 5.415591 1.087439 3.227444 7.647279 6.520674 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2.814243 2.965426 2.549351 3.698052 4.557089 4.720902 8.411441 8.446150 1.789383 0.000000 6.430339 4.691649 4.670721 4.538773 2.119623 3.408582 4.938341 5.575131 6.180673 6.514669 2.700103 4.738236 6.094666 7.071237 7.733355 1.104484 2.846822 5.851435 7.375069 6.917604 8.098928 3.963239 2.729399 4.729828 3.762338 4.653004 3.892139 3.577036 2.834166 3.776969 4.012115 5.740880 8.051522 8.533002 1.766174 1.787711 0.000000 5.402083 8.507679 4.834512 4.683968 5.184189 5.272323 3.380139 5.667446 3.882008 5.305493 6.074005 2.149027 7.049807 3.416713 6.474486 5.928920 5.893891 1.089877 7.937367 2.158259 7.697030 5.223021 6.744338 5.522010 6.972706 6.424092 6.361697 5.053856 7.130099 6.134951 2.497257 7.553387 4.315669 6.583298 5.554507 6.960245 6.099120 0.000000 8.795897 10.607013 5.884137 4.683690 6.095361 5.271385 5.668015 3.380579 5.305637 3.882196 5.574743 7.051016 2.150213 6.475654 3.416898 7.231493 6.688927 7.937058 1.089794 7.696359 2.156898 6.835382 7.858049 8.112145 8.974377 9.108018 4.670490 6.122733 5.642765 4.585848 7.543536 2.485799 6.583161 4.315237 7.822138 7.107558 7.975824 8.997482 0.000000 5.228530 9.737889 4.944896 5.269876 6.472323 6.364168 3.864665 5.690199 3.388788 4.743742 6.979783 3.418237 7.048023 2.153117 5.488763 7.583139 6.787241 2.157761 7.532637 1.087579 6.869317 5.754306 7.853734 5.994242 8.018938 7.188432 7.317093 6.435728 8.082840 6.661040 4.319926 7.839928 2.494225 5.200888 7.438792 8.541714 7.816692 2.467205 8.620186 0.000000 8.230236 11.329500 5.814988 5.270354 7.106053 6.363436 5.690446 3.865839 4.743918 3.388705 6.611755 7.048937 3.419576 5.489212 2.153850 8.478914 7.372032 7.532433 2.157111 6.867861 1.087798 7.024253 8.671620 8.092632 9.537855 9.304040 6.150120 7.177451 7.015144 5.503151 7.833195 4.312743 5.200101 2.493169 8.992828 8.640280 9.124855 8.619798 2.468085 7.581592 0.000000 5.794068 2.963051 4.498759 5.682653 3.442291 4.849045 6.093082 6.271379 6.984879 7.084539 2.755489 6.166311 6.558985 7.838816 8.043759 3.198683 2.155514 7.110934 7.576681 7.884801 8.253719 3.416987 1.092439 3.896734 2.167647 3.425928 5.104599 5.456706 2.520894 3.729317 5.753196 6.262138 8.644928 8.794388 4.149973 3.400355 2.438322 7.463589 8.045045 8.725070 9.140057 0.000000 2.974481 2.978394 4.600480 7.442249 6.014003 7.358956 7.012328 7.928218 7.402806 7.965724 5.435437 6.725180 8.677673 7.526540 8.757657 6.383112 3.928258 6.850203 9.387266 7.253185 9.427811 3.424611 3.435903 2.167569 2.169151 1.093940 8.047254 7.930573 5.952890 5.896204 6.691158 8.902245 8.084259 9.036168 6.966782 7.122394 5.577564 6.931223 10.104270 7.625217 10.169745 4.329254 0.000000 2.638210 6.562587 1.000161 3.821706 4.116775 4.609246 3.162603 3.894158 2.928223 3.440460 3.725665 3.566167 4.906311 3.154849 4.185159 5.431183 3.226627 3.716072 5.418706 3.534284 5.117321 1.986648 4.395371 2.579070 4.672028 3.964114 5.329815 5.345018 4.737591 3.304248 4.227407 5.561782 3.637875 4.402146 5.915113 6.218960 5.458314 4.474777 6.359221 4.214202 5.902985 5.348654 4.700916 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2099072 0.0905983 0.0767489</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-9.96652 -9.96020 -9.93919 -9.93673 -9.93387 -9.92985 -9.92787 -9.92280 -9.92214 -9.90374 -9.90347 -9.90280 -9.90080 -9.90035 -9.89989 -9.89901 -9.89859 -9.89500 -9.89435 -0.99552 -0.90254 -0.84692 -0.82265 -0.78771 -0.77442 -0.77338 -0.75654 -0.71589 -0.70606 -0.68280 -0.67789 -0.67182 -0.65110 -0.64766 -0.63121 -0.58595 -0.57686 -0.56597 -0.54907 -0.53782 -0.52168 -0.51955 -0.51220 -0.47340 -0.46968 -0.46816 -0.44960 -0.43946 -0.43713 -0.42682 -0.41375 -0.40622 -0.40350 -0.39941 -0.39218 -0.38846 -0.38153 -0.38081 -0.37834 -0.37486 -0.36714 -0.35753 -0.35220 -0.34820 -0.34005 -0.33248 -0.32241 -0.32122 -0.32066 -0.31549 -0.30676 -0.30088 -0.29812 -0.29412 -0.28077 -0.27773 -0.26012 -0.25840 -0.25238 -0.23352 -0.22766 -0.20086 -0.19316 -0.18377 -0.17989</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="298">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="298">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7376 1.3915 -1.3144</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0514</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-184.4951 -154.8101 -163.4978</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8076 8.0365 -8.7237</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.8941 12.7909 4.1031 2.8076 8.0365 -8.7237</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">258.0595 33.6281 -111.0597 89.4907 0.7881 0.2817 89.6157 11.8870 -30.3936 0.4901</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10026.0163 -3190.1077 -2164.2819 291.6465 325.6066 204.8516 177.0877 259.1426 178.3540 -2133.1721 -1935.0270 -899.4014 9.7836 125.4724 92.9063</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="Br"
                                 id="a1"
                                 x3="-3.393685"
                                 y3="-2.714995"
                                 z3="1.893456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-6.437971"
                                 y3="2.01914"
                                 z3="0.389164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.998631"
                                 y3="-0.830934"
                                 z3="0.97422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.65681"
                                 y3="0.505505"
                                 z3="-0.902659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.584271"
                                 y3="1.281492"
                                 z3="-1.499447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.868017"
                                 y3="1.387803"
                                 z3="-1.754568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.651609"
                                 y3="-0.903298"
                                 z3="-0.98094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.603794"
                                 y3="0.90021"
                                 z3="0.070331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.612586"
                                 y3="-1.424472"
                                 z3="-0.04966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
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                                 id="a43"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                        </bondArray>
                        <formula concise="C21H18Br2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.0454999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18Br2N2O/c1-24(12-14-10-15(22)11-18(23)21(14)26)13-25-19-8-4-2-6-16(19)17-7-3-5-9-20(17)25/h2-11,26H,12-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,21,18,19,14,15,12,13,23,26,11,6,17,25,9,10,24,7,8,22,2,1,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44BrBrONNCC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s7;s8s9;s5;s7;s8;s9;s10;s5;s11;s12;s13;s14s18;s15s19;s3s17;s17;s1s22;s2s23;s24s25;s6;s6;s11;s11;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s23;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.862953 0.000000 5.435282 6.276448 2.470809 2.538859 2.099083 2.539659 3.368826 2.889274 4.069095 3.826199 1.103142 4.119519 3.239861 5.247772 4.801705 3.394907 2.150093 5.272227 4.336042 5.750576 5.005705 2.693840 3.373089 4.079113 4.550962 4.859692 2.777604 3.600020 1.799067 0.000000 5.757645 7.889750 3.647804 2.869940 2.875141 2.916793 2.185276 4.203013 3.481103 4.507034 4.006257 1.093284 5.428411 3.971518 5.909447 3.509841 4.381798 2.189256 6.619334 3.467448 6.825168 4.188668 5.451301 5.126532 6.192035 6.070030 4.023840 2.645322 4.956894 4.129212 0.000000 8.475990 9.014904 5.338101 2.902305 3.921964 3.002180 4.228308 2.198323 4.524206 3.489663 3.762727 5.449899 1.095040 5.926995 3.970113 4.913533 5.207384 6.639186 2.179206 6.842751 3.460765 5.860784 6.190250 7.258393 7.520813 8.010441 2.215991 3.816517 3.643218 3.184557 5.652254 0.000000 7.028508 11.270612 5.128462 4.503622 6.513288 5.898641 3.463051 4.298470 2.187183 2.982111 6.785311 3.974899 5.469644 1.095863 3.284360 7.824782 7.253271 3.458429 5.607070 2.181091 4.692763 6.501334 8.651281 7.387894 9.311772 8.770589 6.543734 6.166580 7.710277 5.997407 5.067256 6.453929 0.000000 8.250504 11.652311 5.786535 4.502263 6.762766 5.909960 4.290718 3.464738 2.976082 2.184636 6.691695 5.465097 3.970960 3.279860 1.095782 8.177937 7.491312 5.603555 3.455054 4.688803 2.180486 7.083537 8.866624 8.195528 9.755449 9.480923 6.091793 6.460323 7.314147 5.677327 6.437172 5.065832 2.808973 0.000000 7.186578 6.667411 5.037194 3.922390 2.120382 2.667043 4.401947 5.203951 5.821881 6.229130 3.427814 4.086711 5.805296 6.767308 7.567988 1.104944 4.043523 5.346702 7.215290 6.558488 7.986815 4.807368 4.477473 5.754938 5.491434 6.075273 3.232250 2.265025 3.743804 4.208818 3.160630 5.410408 7.827020 8.407817 0.000000 7.568214 6.034520 5.272527 4.252788 2.177831 2.853675 5.159697 5.226805 6.451636 6.486544 2.837353 5.256008 5.414344 7.603709 7.673591 1.119338 3.654940 6.615905 6.789230 7.664924 7.796026 4.836314 3.820936 5.847278 5.055712 5.966284 2.859881 2.983565 2.592564 3.748260 4.518500 4.748883 8.586390 8.635205 1.800736 0.000000 6.154520 4.887482 4.413257 4.522581 2.117125 3.406066 5.016761 5.690479 6.357131 6.708216 2.716467 4.747930 6.205061 7.289405 7.991307 1.103190 2.774667 5.939541 7.567345 7.102604 8.359239 3.729522 2.826404 4.475591 3.775568 4.521287 3.909117 3.543946 2.963139 3.751014 3.884114 5.778447 8.316539 8.829538 1.783796 1.796152 0.000000 5.820038 9.447568 4.678117 4.696988 5.274508 5.251776 3.410412 5.694598 3.919759 5.346134 6.144561 2.170233 7.088123 3.449528 6.540126 5.962470 6.199560 1.096081 8.002568 2.181857 7.773371 5.477211 7.293590 6.032823 7.703479 7.150757 6.329590 4.995471 7.202659 6.046542 2.517213 7.595173 4.353253 6.661985 5.571828 7.010906 6.147525 0.000000 9.727104 10.871914 6.738415 4.707603 6.227497 5.309292 5.697139 3.414153 5.346594 3.919228 5.833513 7.087678 2.169672 6.541169 3.447246 7.354471 7.084573 8.001977 1.095881 7.772675 2.180996 7.479789 8.116918 8.804058 9.339915 9.672457 4.669725 6.087247 5.748301 4.981351 7.573490 2.497579 6.665644 4.351470 7.856140 7.223161 8.157473 9.065081 0.000000 6.460690 11.001542 5.311975 5.293695 6.682505 6.369464 3.900274 5.731120 3.430232 4.792168 7.245483 3.455069 7.104776 2.175410 5.557256 7.724701 7.404452 2.182248 7.612398 1.095566 6.951440 6.488054 8.680153 7.086701 9.113578 8.411115 7.295664 6.349047 8.308254 6.770621 4.361778 7.904973 2.511010 5.277223 7.507299 8.686053 8.027248 2.499860 8.706880 0.000000 9.640077 12.052772 6.927975 5.301683 7.340932 6.409970 5.730727 3.906733 4.791454 3.431236 7.017750 7.104463 3.454595 5.556786 2.175995 8.679056 8.039452 7.612268 2.180695 6.950550 1.095292 7.993621 9.268725 9.209724 10.317202 10.316002 6.146910 7.112695 7.279162 5.983801 7.887417 4.351834 5.279494 2.511599 9.073206 8.830367 9.418245 8.706838 2.499888 7.673430 0.000000 5.861957 3.028463 4.563028 5.727978 3.571913 4.892821 6.419892 6.443671 7.459235 7.471525 2.761787 6.522646 6.589441 8.463456 8.488978 3.359874 2.168100 7.650161 7.721833 8.541631 8.593726 3.436744 1.094526 3.894401 2.178574 3.446781 5.038535 5.534841 2.440706 3.687984 5.951459 6.082745 9.332786 9.348548 4.392247 3.356464 2.757250 8.008848 8.100107 9.462067 9.518976 0.000000 3.033243 3.033937 4.651814 7.731973 6.140463 7.512844 7.649980 8.497681 8.391843 8.893402 5.471955 7.294172 9.130396 8.776979 9.863147 6.325043 3.951707 7.740055 10.066839 8.468706 10.406832 3.461982 3.452679 2.179951 2.186273 1.092131 8.145587 8.072424 5.952478 5.931477 6.915575 9.090366 9.509417 10.346165 7.002909 6.957184 5.441465 7.757917 10.697857 9.001072 11.255042 4.355089 0.000000 2.587033 6.637377 0.993557 4.162441 4.151782 4.783452 3.632054 4.697483 3.921848 4.582495 3.792064 3.624510 5.711877 4.178353 5.529306 5.292340 3.251562 3.889030 6.474489 4.157458 6.400221 1.983494 4.425248 2.563318 4.695231 3.964261 5.598982 5.425236 4.830385 3.434627 3.934562 6.156962 4.842219 5.849191 5.758166 6.166156 5.176616 4.394062 7.375029 4.811627 7.259934 5.380790 4.685361 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2053672 0.0781078 0.0658884</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= 293 293 293 293 293 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 18145 NPrTT= 91521 LenC2= 16152 LenP2D= 50405.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 298 RedAO= T EigKep= 4.48D-04 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 290 290 290 290 290 MxSgAt= 44 MxSgA2= 44.</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">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">-1020.80440374504</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.89094570919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086541964147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.12408025781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233134548625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.12773995721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003659699395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.17549360598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047753648772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.17768148418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002187878195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.17782859890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147114722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.17788795318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059354285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.17789284413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004890946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.17789314297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000298839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.17789317631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.17789317972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.17789318016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.17789318014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.17789318014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1021.17789318</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.990802428440e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.809363526052e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.566743455986e+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=      288626 IEndB=      288626 NGot=   939524096 MDV=   939341213</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939341213 LenY=   939251968</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.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.90185114e-01 5.47467589e-01 -5.17136826e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005640497 -0.020050262 0.010264176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020233873 0.006255579 -0.002571162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025259549 -0.014862170 0.006351701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008704536 0.002227798 0.012744875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011557136 0.016875201 -0.008134037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090164 -0.015525220 -0.004158989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010573054 0.011657092 0.001102677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000714510 -0.012246045 -0.010324457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000509333 0.016578628 -0.005367773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009339078 0.001687476 -0.013091099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010438963 -0.006616936 0.007380200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000903360 0.011681033 -0.004779791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004117395 0.001002950 -0.006613048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004194565 -0.003796466 0.007309293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002933908 -0.005708989 0.005228148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005029092 -0.016733786 0.002221975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001979524 -0.001586217 0.006106103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006001440 -0.009252229 -0.005854964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003687125 0.010303784 0.005188442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000798802 -0.011941317 0.000913431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006920828 -0.000665077 0.009337783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006198338 0.007918683 -0.003697102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006316287 0.006548808 -0.002651315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003940737 0.013808871 -0.007444920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005101229 0.001584929 -0.001767762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008640042 -0.008570456 0.003975258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000309131 -0.003064490 0.000610378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003773892 0.004394825 0.007585067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001921016 0.001967048 -0.003988722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006755522 -0.000576610 -0.008713236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002846998 0.001017063 -0.003627042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001063956 0.006854077 -0.003084549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002708455 -0.003288555 0.004134358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001964578 -0.004009391 0.003318995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001697693 -0.000142439 -0.001557100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002627346 0.009779890 0.000899414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000378366 0.001158799 0.000339032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002359710 -0.002384549 -0.002415645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001293116 0.003803394 0.001338436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000157694 -0.005482991 0.000696326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003204986 0.000660852 0.004147277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000312493 0.001657225 0.000401942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000327145 0.000701202 -0.000161376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001630992 0.006378990 -0.001591198</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025259549</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007165585</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">-1021.19100499871</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.19101838927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013390557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.19101775763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000631638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.19101851777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000760140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.19101852145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.19101852571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.19101852583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.19101852580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-1021.19101853</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.983687248544e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.683678727339e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.504222792220e+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=      288626 IEndB=      288626 NGot=   939524096 MDV=   939341213</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939341213 LenY=   939251968</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="298">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="298">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="298">-18.806286 -14.042536 -14.006675 -9.993903 -9.979322 -9.974284 -9.972506 -9.941750 -9.940760 -9.938107 -9.937336 -9.936242 -9.932396 -9.924619 -9.906642 -9.906310 -9.904708 -9.904318 -9.903483 -9.902322 -9.901367 -9.900141 -9.897979 -9.897161 -0.990783 -0.909116 -0.852145 -0.820405 -0.779939 -0.769627 -0.765683 -0.755145 -0.715777 -0.707123 -0.679197 -0.678082 -0.675075 -0.651759 -0.647387 -0.631410 -0.586264 -0.576749 -0.565423 -0.549129 -0.538578 -0.518742 -0.517478 -0.512646 -0.473810 -0.469250 -0.468252 -0.449671 -0.444628 -0.439146 -0.426897 -0.411133 -0.405596 -0.402165 -0.397375 -0.391178 -0.386371 -0.384196 -0.377590 -0.374539 -0.372693 -0.366464 -0.358099 -0.352632 -0.350161 -0.342951 -0.332279 -0.327460 -0.320975 -0.319410 -0.316626 -0.309245 -0.299275 -0.297388 -0.293589 -0.281222 -0.281075 -0.263587 -0.262056 -0.248398 -0.239570 -0.224634 -0.208016 -0.191935 -0.180130 -0.178720 -0.076951 -0.064802 -0.056931 -0.050837 -0.042943 -0.027731 -0.010606 0.004523 0.018596 0.034595 0.036510 0.043821 0.054151 0.055155 0.062606 0.073837 0.075569 0.087377 0.089726 0.098037 0.102660 0.104502 0.107926 0.111942 0.116250 0.118548 0.128298 0.133339 0.136095 0.138516 0.142916 0.147988 0.153128 0.162901 0.165561 0.167614 0.169803 0.179045 0.181910 0.184014 0.188469 0.204009 0.205727 0.211885 0.219644 0.223442 0.228723 0.234042 0.239483 0.242011 0.252235 0.263740 0.272386 0.273028 0.276395 0.279596 0.286059 0.289111 0.296442 0.300396 0.305140 0.307472 0.316709 0.320692 0.324491 0.328075 0.334717 0.338441 0.341546 0.348726 0.355464 0.357832 0.360517 0.362811 0.368735 0.370172 0.373500 0.374524 0.377828 0.382295 0.384627 0.386025 0.391420 0.397259 0.397729 0.406331 0.407211 0.413887 0.416843 0.419480 0.420646 0.427431 0.432240 0.434024 0.441874 0.444510 0.450140 0.456183 0.462255 0.468424 0.471264 0.475657 0.483083 0.488724 0.495733 0.501972 0.512224 0.528368 0.539572 0.553234 0.556293 0.570396 0.583155 0.588181 0.596808 0.598842 0.604759 0.606532 0.615059 0.633601 0.637083 0.649998 0.655120 0.673729 0.697737 0.709094 0.715037 0.729199 0.746849 0.755061 0.763405 0.785799 0.803200 0.810748 0.814876 0.824713 0.840978 0.857741 0.862640 0.901295 0.913433 0.918235 0.934425 0.938741 0.950330 0.963236 0.973750 0.977334 0.982551 0.995752 0.999773 1.004388 1.016123 1.031049 1.059276 1.072769 1.084629 1.105675 1.110197 1.127179 1.133173 1.151334 1.160878 1.167534 1.191543 1.196971 1.208617 1.221984 1.237753 1.244046 1.257401 1.290299 1.306557 1.322320 1.369031 1.376858 1.430211 1.465617 1.485888 1.537362 1.630392 1.774350 7.413774 8.171168 22.273809 22.282610 22.462064 22.497842 22.514193 22.546247 22.558921 22.580746 22.588119 22.595168 22.628633 22.643738 22.650112 22.669768 22.676776 22.684231 22.704904 22.741675 22.767890 22.782587 22.817169 31.516786 31.575737 41.529512</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="298">29.115939 22.044562 22.049046 15.955140 15.956016 15.958690 15.957034 15.953424 15.954234 15.954380 15.956799 15.953144 15.953977 15.957439 15.954693 15.952165 15.951814 15.956376 15.954992 15.955030 15.956197 15.954585 15.956202 15.956274 2.562648 1.787324 1.751889 1.385979 0.806423 1.552212 1.507709 1.030949 1.417219 1.501577 1.639051 1.580862 1.634456 1.526753 1.680570 1.666236 1.508552 1.569270 1.584655 1.551630 1.589584 1.442797 1.444245 1.510836 1.218947 1.338877 1.304022 1.342317 1.263825 1.233816 1.247012 1.317222 1.242419 1.233282 1.307929 1.248495 1.243591 1.176523 1.299006 1.495115 1.148644 1.312740 1.210915 1.306605 1.432588 1.408822 1.270012 1.336207 1.407953 1.442818 1.568190 1.263568 0.960731 1.446945 1.468445 0.846557 1.241496 0.998949 0.757964 1.106343 1.124277 1.163730 1.536000 1.246583 1.675236 1.488064 1.472516 1.480571 1.378832 1.658140 1.419644 1.480750 1.565570 1.478064 0.906845 0.416351 0.361999 0.404699 0.421019 0.396606 1.102590 1.034871 1.467979 1.351164 1.596054 1.330513 1.218315 1.326388 1.188984 1.399647 1.343444 1.291406 1.572454 1.215497 1.175313 1.802918 1.393214 1.418524 1.290596 1.302984 1.343911 1.373374 1.252683 1.555410 1.571701 1.462530 1.387587 1.562249 1.330185 1.413632 1.370076 1.566634 1.022758 1.639947 1.330772 1.502916 1.400959 1.280675 1.625476 1.554792 1.390782 1.438479 1.346580 1.480724 1.442065 1.522631 1.476105 1.606833 1.578068 1.618586 1.411066 1.830951 1.504197 1.684468 1.661344 1.635413 1.823379 1.749676 1.936415 1.711329 1.844865 2.018238 2.182942 2.079218 1.545941 1.744361 1.739868 1.851137 1.675470 1.816407 1.626507 1.831217 1.974690 2.187245 1.925567 1.835532 1.906307 1.471855 1.688362 1.417350 2.116647 1.924865 1.947812 1.733736 1.678802 1.356542 1.910571 1.542633 1.693863 1.894525 1.885886 1.870370 1.780791 1.777227 2.250165 2.317946 2.272157 1.876155 2.397591 2.469162 2.394085 2.145859 2.176420 2.368066 3.058985 1.912063 1.815764 2.946972 2.639178 1.993837 2.327965 2.760738 2.490224 2.656043 2.561063 2.389933 2.345519 2.315126 2.352047 2.441127 2.418471 2.433449 2.423184 2.855437 2.947822 2.730771 2.771189 2.932872 2.857100 2.890184 2.884163 2.937628 2.892005 2.885966 2.941379 2.920512 2.898542 2.830808 3.009496 2.843976 2.694483 2.830792 2.930596 2.917758 2.742398 2.720914 2.747086 2.613080 2.818876 2.724551 2.931247 2.839428 2.664454 2.853667 2.823221 2.655718 2.905339 2.861199 2.966612 2.975057 2.893286 2.915483 3.220798 2.893263 2.945521 3.816361 4.108948 5.157361 3.367866 3.545023 57.406412 57.405273 57.406878 57.396275 57.393951 57.405001 57.403411 57.402272 57.402161 57.399787 57.409209 57.403099 57.393932 57.397677 57.391305 57.400725 57.406656 57.393310 57.382920 57.385523 57.381840 80.072564 80.071886 105.844331</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.983687248544D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10932.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T09:15:00.000+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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">Br Br O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.036873 0.012952 -0.411539 -0.240999 -0.088248 -0.441004 0.255765 0.236185 0.190716 0.193451 -0.529879 -0.341626 -0.368821 -0.439971 -0.416121 -0.642591 0.459362 -0.233684 -0.234627 -0.254451 -0.255201 0.310688 -0.348494 -0.442287 -0.263581 -0.153632 0.212644 0.230394 0.209382 0.277812 0.255192 0.236067 0.244504 0.240520 0.229133 0.202904 0.257616 0.226356 0.225240 0.226658 0.226786 0.264925 0.265542 0.379090</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-9.97428 -9.97251 -9.94175 -9.94076 -9.93811 -9.93734 -9.93624 -9.93240 -9.92462 -9.90664 -9.90631 -9.90471 -9.90432 -9.90348 -9.90232 -9.90137 -9.90014 -9.89798 -9.89716 -0.99078 -0.90912 -0.85214 -0.82040 -0.77994 -0.76963 -0.76568 -0.75515 -0.71578 -0.70712 -0.67920 -0.67808 -0.67508 -0.65176 -0.64739 -0.63141 -0.58626 -0.57675 -0.56542 -0.54913 -0.53858 -0.51874 -0.51748 -0.51265 -0.47381 -0.46925 -0.46825 -0.44967 -0.44463 -0.43915 -0.42690 -0.41113 -0.40560 -0.40217 -0.39737 -0.39118 -0.38637 -0.38420 -0.37759 -0.37454 -0.37269 -0.36646 -0.35810 -0.35263 -0.35016 -0.34295 -0.33228 -0.32746 -0.32098 -0.31941 -0.31663 -0.30924 -0.29927 -0.29739 -0.29359 -0.28122 -0.28107 -0.26359 -0.26206 -0.24840 -0.23957 -0.22463 -0.20802 -0.19193 -0.18013 -0.17872</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="208">-0.07695 -0.06480 -0.05693 -0.05084 -0.04294 -0.02773 -0.01061 0.00452 0.01860 0.03459 0.03651 0.04382 0.05415 0.05515 0.06261 0.07384 0.07557 0.08738 0.08973 0.09804 0.10266 0.10450 0.10793 0.11194 0.11625 0.11855 0.12830 0.13334 0.13610 0.13852 0.14292 0.14799 0.15313 0.16290 0.16556 0.16761 0.16980 0.17905 0.18191 0.18401 0.18847 0.20401 0.20573 0.21188 0.21964 0.22344 0.22872 0.23404 0.23948 0.24201 0.25223 0.26374 0.27239 0.27303 0.27640 0.27960 0.28606 0.28911 0.29644 0.30040 0.30514 0.30747 0.31671 0.32069 0.32449 0.32807 0.33472 0.33844 0.34155 0.34873 0.35546 0.35783 0.36052 0.36281 0.36874 0.37017 0.37350 0.37452 0.37783 0.38229 0.38463 0.38603 0.39142 0.39726 0.39773 0.40633 0.40721 0.41389 0.41684 0.41948 0.42065 0.42743 0.43224 0.43402 0.44187 0.44451 0.45014 0.45618 0.46226 0.46842 0.47126 0.47566 0.48308 0.48872 0.49573 0.50197 0.51222 0.52837 0.53957 0.55323 0.55629 0.57040 0.58316 0.58818 0.59681 0.59884 0.60476 0.60653 0.61506 0.63360 0.63708 0.65000 0.65512 0.67373 0.69774 0.70909 0.71504 0.72920 0.74685 0.75506 0.76340 0.78580 0.80320 0.81075 0.81488 0.82471 0.84098 0.85774 0.86264 0.90129 0.91343 0.91824 0.93442 0.93874 0.95033 0.96324 0.97375 0.97733 0.98255 0.99575 0.99977 1.00439 1.01612 1.03105 1.05928 1.07277 1.08463 1.10568 1.11020 1.12718 1.13317 1.15133 1.16088 1.16753 1.19154 1.19697 1.20862 1.22198 1.23775 1.24405 1.25740 1.29030 1.30656 1.32232 1.36903 1.37686 1.43021 1.46562 1.48589 1.53736 1.63039 1.77435 7.41377 8.17117 22.27381 22.28261 22.46206 22.49784 22.51419 22.54625 22.55892 22.58075 22.58812 22.59517 22.62863 22.64374 22.65011 22.66977 22.67678 22.68423 22.70490 22.74167 22.76789 22.78259 22.81717 31.51679 31.57574 41.52951</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="298">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="298">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="298">-18.80629 -14.04254 -14.00668 -9.99390 -9.97932 -9.97428 -9.97251 -9.94175 -9.94076 -9.93811 -9.93734 -9.93624 -9.93240 -9.92462 -9.90664 -9.90631 -9.90471 -9.90432 -9.90348 -9.90232 -9.90137 -9.90014 -9.89798 -9.89716 -0.99078 -0.90912 -0.85214 -0.82040 -0.77994 -0.76963 -0.76568 -0.75515 -0.71578 -0.70712 -0.67920 -0.67808 -0.67508 -0.65176 -0.64739 -0.63141 -0.58626 -0.57675 -0.56542 -0.54913 -0.53858 -0.51874 -0.51748 -0.51265 -0.47381 -0.46925 -0.46825 -0.44967 -0.44463 -0.43915 -0.42690 -0.41113 -0.40560 -0.40217 -0.39737 -0.39118 -0.38637 -0.38420 -0.37759 -0.37454 -0.37269 -0.36646 -0.35810 -0.35263 -0.35016 -0.34295 -0.33228 -0.32746 -0.32098 -0.31941 -0.31663 -0.30924 -0.29927 -0.29739 -0.29359 -0.28122 -0.28107 -0.26359 -0.26206 -0.24840 -0.23957 -0.22463 -0.20802 -0.19193 -0.18013 -0.17872 -0.07695 -0.06480 -0.05693 -0.05084 -0.04294 -0.02773 -0.01061 0.00452 0.01860 0.03459 0.03651 0.04382 0.05415 0.05515 0.06261 0.07384 0.07557 0.08738 0.08973 0.09804 0.10266 0.10450 0.10793 0.11194 0.11625 0.11855 0.12830 0.13334 0.13610 0.13852 0.14292 0.14799 0.15313 0.16290 0.16556 0.16761 0.16980 0.17905 0.18191 0.18401 0.18847 0.20401 0.20573 0.21188 0.21964 0.22344 0.22872 0.23404 0.23948 0.24201 0.25223 0.26374 0.27239 0.27303 0.27640 0.27960 0.28606 0.28911 0.29644 0.30040 0.30514 0.30747 0.31671 0.32069 0.32449 0.32807 0.33472 0.33844 0.34155 0.34873 0.35546 0.35783 0.36052 0.36281 0.36874 0.37017 0.37350 0.37452 0.37783 0.38229 0.38463 0.38603 0.39142 0.39726 0.39773 0.40633 0.40721 0.41389 0.41684 0.41948 0.42065 0.42743 0.43224 0.43402 0.44187 0.44451 0.45014 0.45618 0.46226 0.46842 0.47126 0.47566 0.48308 0.48872 0.49573 0.50197 0.51222 0.52837 0.53957 0.55323 0.55629 0.57040 0.58316 0.58818 0.59681 0.59884 0.60476 0.60653 0.61506 0.63360 0.63708 0.65000 0.65512 0.67373 0.69774 0.70909 0.71504 0.72920 0.74685 0.75506 0.76340 0.78580 0.80320 0.81075 0.81488 0.82471 0.84098 0.85774 0.86264 0.90129 0.91343 0.91824 0.93442 0.93874 0.95033 0.96324 0.97375 0.97733 0.98255 0.99575 0.99977 1.00439 1.01612 1.03105 1.05928 1.07277 1.08463 1.10568 1.11020 1.12718 1.13317 1.15133 1.16088 1.16753 1.19154 1.19697 1.20862 1.22198 1.23775 1.24405 1.25740 1.29030 1.30656 1.32232 1.36903 1.37686 1.43021 1.46562 1.48589 1.53736 1.63039 1.77435 7.41377 8.17117 22.27381 22.28261 22.46206 22.49784 22.51419 22.54625 22.55892 22.58075 22.58812 22.59517 22.62863 22.64374 22.65011 22.66977 22.67678 22.68423 22.70490 22.74167 22.76789 22.78259 22.81717 31.51679 31.57574 41.52951</array>
                        <matrix cols="298"
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="298">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="298">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="298">1.21538 0.78948 1.36018 0.98691 1.30920 0.53627 0.22307 0.50672 0.01806 0.01182 0.01882 1.21429 0.78730 1.03146 1.26838 1.35911 0.26010 0.45688 0.55298 0.01490 0.02301 0.02216 1.13228 0.85943 0.94667 0.90959 1.10020 1.07463 1.28664 0.34387 0.25373 0.49054 1.15911 0.83102 0.81393 0.74220 1.07748 0.96422 1.06087 0.27325 0.09131 0.22802 1.15937 0.83094 0.83009 0.72213 0.89918 1.22578 0.89406 0.05968 0.41923 0.04184 1.17433 0.81419 0.73629 0.66786 0.79861 0.90564 0.91198 0.04571 0.19782 0.18303 1.17434 0.81381 0.76201 0.34168 0.88715 0.81622 0.88577 0.01733 0.00068 0.06468 1.17434 0.81382 0.76145 0.33148 0.81591 0.95853 0.81348 0.10892 -0.10593 0.09583 1.17428 0.81379 0.74778 0.45361 0.85253 0.92827 0.85248 0.04305 -0.10827 0.04944 1.17428 0.81379 0.74801 0.45341 0.86937 0.89112 0.87110 0.06050 -0.12540 0.05731 1.17427 0.81411 0.72533 0.72846 0.91290 0.91326 0.82755 0.12107 0.19939 0.07818 1.17432 0.81408 0.74805 0.53938 0.86461 0.91547 0.85468 0.19407 -0.00365 0.22848 1.17431 0.81412 0.74500 0.52648 0.86164 0.91606 0.86041 0.16712 0.12389 0.16651 1.17437 0.81404 0.74880 0.55831 0.85075 0.91423 0.85107 0.21739 0.06502 0.21108 1.17437 0.81403 0.74977 0.55607 0.84069 0.93405 0.84049 0.16919 0.15655 0.16398 1.17427 0.81434 0.73216 0.70062 0.91045 0.91518 0.85786 0.18957 0.19366 0.14241 1.17437 0.81390 0.75716 0.37743 0.91285 0.87372 0.80366 -0.12404 -0.18821 0.17961 1.17441 0.81414 0.75285 0.54668 0.84281 0.91726 0.84097 0.15489 0.03629 0.16146 1.17442 0.81414 0.75382 0.54164 0.83271 0.93210 0.83471 0.12292 0.09930 0.12870 1.17439 0.81416 0.75098 0.52952 0.83852 0.93252 0.83811 0.11596 0.15359 0.11032 1.17439 0.81417 0.75124 0.52756 0.85348 0.90225 0.85469 0.20531 -0.03434 0.20638 1.17440 0.81384 0.76969 0.32788 0.80341 0.90303 0.83871 0.00000 -0.02709 0.12514 1.17437 0.81399 0.75288 0.53519 0.89709 0.92772 0.79711 -0.02312 0.23048 0.23305 1.17445 0.81395 0.73390 0.72721 0.93537 0.75748 0.85294 0.10448 0.03605 0.25944 1.17448 0.81401 0.74195 0.68135 0.80095 0.88097 0.85348 -0.00689 0.05485 0.24291 1.17437 0.81404 0.75522 0.52324 0.93055 0.88880 0.80372 0.10949 -0.00339 0.17965 0.51446 0.27662 0.51409 0.24967 0.51139 0.28884 0.51012 0.22191 0.51460 0.22741 0.51608 0.25461 0.51612 0.24943 0.51609 0.24938 0.51265 0.26224 0.50906 0.29882 0.51276 0.23095 0.51602 0.26163 0.51608 0.26274 0.51613 0.26164 0.51603 0.26070 0.51221 0.22336 0.50858 0.21918 0.47191 0.16039</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">Br Br O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.024096 0.009439 -0.397586 -0.241404 -0.082302 -0.435458 0.236337 0.232166 0.193056 0.186519 -0.494539 -0.329481 -0.355537 -0.405044 -0.399198 -0.630512 0.419529 -0.241745 -0.234460 -0.258075 -0.255126 0.270994 -0.338758 -0.395257 -0.238049 -0.175698 0.208915 0.236239 0.199767 0.267967 0.257994 0.229314 0.234448 0.234530 0.225107 0.192119 0.256289 0.222351 0.221180 0.222237 0.223265 0.264426 0.272242 0.367706</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">1.11678518e-01 4.10022821e-01 -4.74450254e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2839 1.0422 -1.2059</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6189</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-182.2190 -155.9222 -166.7976</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.5088 7.5661 -6.8056</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.9061 12.3908 1.5153 3.5088 7.5661 -6.8056</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">317.2970 -5.7358 -101.1737 111.7520 -26.0909 13.6002 102.8410 2.1050 -25.5571 3.0194</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11961.8198 -3499.6570 -1891.8254 544.1491 458.6662 433.6373 75.7269 333.8514 61.1452 -2532.7374 -2243.9914 -923.4618 -29.8095 153.3902 188.7972</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1021.1910185</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.076E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.651E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.3388365,9.2122338,1.1266028,2.6087222,5.6252457,-5.059823</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H18Br2N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1116785 0.4100228 -0.4744503</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.39368454"
                        y3="-2.71499541"
                        z3="1.89345598">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000735 -0.000004289 0.000001609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000005135 -0.000002276 -0.000001160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003306 -0.000001212 -0.000009676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001378 0.000012300 -0.000000857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001885 0.000016319 0.000010666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000609 -0.000004970 -0.000006894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000539 -0.000012902 -0.000009993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005363 -0.000006980 0.000018595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003859 -0.000000517 0.000007025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006743 -0.000000506 -0.000006685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000868 -0.000007403 -0.000021475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005741 0.000016853 0.000006784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000080 0.000005446 0.000002282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001340 0.000004815 0.000004555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003534 0.000000771 -0.000003263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010274 -0.000001320 0.000006667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008840 -0.000007130 0.000004608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005633 -0.000010039 0.000002197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001081 0.000002443 0.000000565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004950 -0.000002649 -0.000003961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001171 0.000003400 0.000002944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007713 0.000004682 -0.000001577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010325 -0.000003777 0.000004489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006933 -0.000001567 -0.000003525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002822 0.000011971 -0.000008247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003854 -0.000015037 0.000002004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003988 -0.000002944 -0.000001370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006109 0.000001684 -0.000002658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000206 0.000000762 0.000005493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000269 0.000002144 0.000003280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000239 -0.000002444 -0.000002116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004878 -0.000001335 -0.000001755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002556 0.000001433 0.000001599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000890 0.000000428 0.000003402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001574 -0.000000835 -0.000004386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001227 -0.000002146 -0.000002000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000983 -0.000002369 -0.000004382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000585 -0.000000060 0.000000799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000338 0.000000956 0.000001877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000001876 0.000000127 0.000000441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000882 0.000001633 0.000002142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001086 -0.000000578 -0.000002324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000002238 0.000002053 -0.000002028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000001825 0.000005066 0.000006305</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="-6.43797068"
                        y3="2.01914028"
                        z3="0.3891636"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.99863051"
                        y3="-0.83093395"
                        z3="0.97422035"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.65681001"
                        y3="0.50550509"
                        z3="-0.90265915"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.58427058"
                        y3="1.28149187"
                        z3="-1.49944662"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.86801656"
                        y3="1.38780331"
                        z3="-1.7545681"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.65160874"
                        y3="-0.90329839"
                        z3="-0.98094045"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.60379432"
                        y3="0.90020991"
                        z3="0.07033124"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.6125855"
                        y3="-1.42447218"
                        z3="-0.04965957"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.21670357"
                        y3="-0.27909463"
                        z3="0.62139239"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.99420886"
                        y3="1.73984048"
                        z3="-0.14749064"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.87125481"
                        y3="-1.74649513"
                        z3="-1.79876477"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.96836815"
                        y3="2.19326836"
                        z3="0.50475996"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.79451457"
                        y3="-2.82359546"
                        z3="0.05325008"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.20605182"
                        y3="-0.148733"
                        z3="1.62276553"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.40678167"
                        y3="1.8269403"
                        z3="-2.59418055"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.28748667"
                        y3="1.07580617"
                        z3="0.29992827"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.07479529"
                        y3="-3.1387487"
                        z3="-1.68382839"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.95926089"
                        y3="2.29725618"
                        z3="1.50620614"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.02538557"
                        y3="-3.67505822"
                        z3="-0.76874906"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.57396945"
                        y3="1.141093"
                        z3="2.06169764"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.24865589"
                        y3="-0.24925767"
                        z3="0.82323451"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.53061055"
                        y3="1.73535625"
                        z3="0.18915808"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.46507725"
                        y3="-0.88114245"
                        z3="1.18372055"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.72288506"
                        y3="1.08055366"
                        z3="0.56286051"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.71191666"
                        y3="-0.23738322"
                        z3="1.05822223"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.26176556"
                        y3="2.42244025"
                        z3="-1.61327549"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.02624071"
                        y3="1.11841128"
                        z3="-2.81747801"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.12173353"
                        y3="2.85038272"
                        z3="-0.1139829"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.18819976"
                        y3="1.46499747"
                        z3="0.55374672"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.10719056"
                        y3="-1.33694394"
                        z3="-2.46490589"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.50738295"
                        y3="3.09631906"
                        z3="0.09111307"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.52232315"
                        y3="-3.24238388"
                        z3="0.75739995"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.68273559"
                        y3="-1.03666125"
                        z3="2.05299201"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.10048597"
                        y3="1.37322323"
                        z3="-3.55398511"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.33417258"
                        y3="2.93924241"
                        z3="-2.69630009"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.46650991"
                        y3="1.57179198"
                        z3="-2.42417251"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.48260523"
                        y3="-3.8208426"
                        z3="-2.30467686"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.25859559"
                        y3="3.28984609"
                        z3="1.86133934"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.15691599"
                        y3="-4.76076398"
                        z3="-0.70388598"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.33905383"
                        y3="1.2574707"
                        z3="2.83678849"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.55964327"
                        y3="2.76170643"
                        z3="-0.18998596"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.63499714"
                        y3="-0.74658839"
                        z3="1.34349798"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.06540729"
                        y3="-1.77870201"
                        z3="1.26479149"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.0454999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18Br2N2O/c1-24(12-14-10-15(22)11-18(23)21(14)26)13-25-19-8-4-2-6-16(19)17-7-3-5-9-20(17)25/h2-11,26H,12-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,21,18,19,14,15,12,13,23,26,11,6,17,25,9,10,24,7,8,22,2,1,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44BrBrONNCC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s7;s8s9;s5;s7;s8;s9;s10;s5;s11;s12;s13;s14s18;s15s19;s3s17;s17;s1s22;s2s23;s24s25;s6;s6;s11;s11;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s23;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259180</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-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">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H18Br2N2O)]</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="Br"
                        id="a1"
                        x3="-3.39369"
                        y3="-2.7150"
                        z3="1.89346"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-6.43797"
                        y3="2.01914"
                        z3="0.38916"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.99863"
                        y3="-0.83093"
                        z3="0.97422"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.65681"
                        y3="0.50551"
                        z3="-0.90266"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.58427"
                        y3="1.28149"
                        z3="-1.49945"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.86802"
                        y3="1.3878"
                        z3="-1.75457"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.65161"
                        y3="-0.9033"
                        z3="-0.98094"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.60379"
                        y3="0.90021"
                        z3="0.07033"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.61259"
                        y3="-1.42447"
                        z3="-0.04966"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.2167"
                        y3="-0.2791"
                        z3="0.62139"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.99421"
                        y3="1.73984"
                        z3="-0.14749"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.87126"
                        y3="-1.7465"
                        z3="-1.79877"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.96837"
                        y3="2.19327"
                        z3="0.50476"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.79452"
                        y3="-2.8236"
                        z3="0.05325"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.20605"
                        y3="-0.14873"
                        z3="1.62277"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.40678"
                        y3="1.82694"
                        z3="-2.59418"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.28749"
                        y3="1.07581"
                        z3="0.29993"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.07479"
                        y3="-3.13875"
                        z3="-1.68383"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.95926"
                        y3="2.29726"
                        z3="1.50621"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.02539"
                        y3="-3.67506"
                        z3="-0.76875"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.57397"
                        y3="1.14109"
                        z3="2.0617"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.24866"
                        y3="-0.24926"
                        z3="0.82324"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.53061"
                        y3="1.73536"
                        z3="0.18916"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.46508"
                        y3="-0.88114"
                        z3="1.18372"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.72288"
                        y3="1.08055"
                        z3="0.56286"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.71192"
                        y3="-0.23738"
                        z3="1.05822"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.26177"
                        y3="2.42244"
                        z3="-1.61328"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.02624"
                        y3="1.11841"
                        z3="-2.81748"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.12173"
                        y3="2.85038"
                        z3="-0.11398"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.1882"
                        y3="1.4650"
                        z3="0.55375"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.10719"
                        y3="-1.33694"
                        z3="-2.46491"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.50738"
                        y3="3.09632"
                        z3="0.09111"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.52232"
                        y3="-3.24238"
                        z3="0.7574"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.68274"
                        y3="-1.03666"
                        z3="2.05299"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.10049"
                        y3="1.37322"
                        z3="-3.55398"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.33417"
                        y3="2.93924"
                        z3="-2.6963"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.46651"
                        y3="1.57179"
                        z3="-2.42417"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.48261"
                        y3="-3.82084"
                        z3="-2.30468"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.2586"
                        y3="3.28985"
                        z3="1.86134"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.15692"
                        y3="-4.76076"
                        z3="-0.70389"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.33905"
                        y3="1.25747"
                        z3="2.83679"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.55964"
                        y3="2.76171"
                        z3="-0.18999"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.6350"
                        y3="-0.74659"
                        z3="1.3435"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.06541"
                        y3="-1.7787"
                        z3="1.26479"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
               </bondArray>
               <formula concise="C21H18Br2N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.0454999999997</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/C21H18Br2N2O/c1-24(12-14-10-15(22)11-18(23)21(14)26)13-25-19-8-4-2-6-16(19)17-7-3-5-9-20(17)25/h2-11,26H,12-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,21,18,19,14,15,12,13,23,26,11,6,17,25,9,10,24,7,8,22,2,1,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44BrBrONNCC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s7;s8s9;s5;s7;s8;s9;s10;s5;s11;s12;s13;s14s18;s15s19;s3s17;s17;s1s22;s2s23;s24s25;s6;s6;s11;s11;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s23;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25201.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=000259180-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">000259180</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">78.9183361 78.9183361 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000153 0.000044 0.081259 0.024793</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">-5.696710e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2159.8962056880</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">686</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="Br"
                                 id="a1"
                                 x3="-3.393685"
                                 y3="-2.714995"
                                 z3="1.893456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-6.437971"
                                 y3="2.01914"
                                 z3="0.389164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.998631"
                                 y3="-0.830934"
                                 z3="0.97422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.65681"
                                 y3="0.505505"
                                 z3="-0.902659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.584271"
                                 y3="1.281492"
                                 z3="-1.499447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.868017"
                                 y3="1.387803"
                                 z3="-1.754568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.651609"
                                 y3="-0.903298"
                                 z3="-0.98094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.603794"
                                 y3="0.90021"
                                 z3="0.070331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.612586"
                                 y3="-1.424472"
                                 z3="-0.04966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.216704"
                                 y3="-0.279095"
                                 z3="0.621392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.994209"
                                 y3="1.73984"
                                 z3="-0.147491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.871255"
                                 y3="-1.746495"
                                 z3="-1.798765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.968368"
                                 y3="2.193268"
                                 z3="0.50476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.794515"
                                 y3="-2.823595"
                                 z3="0.05325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.206052"
                                 y3="-0.148733"
                                 z3="1.622766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.406782"
                                 y3="1.82694"
                                 z3="-2.594181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.287487"
                                 y3="1.075806"
                                 z3="0.299928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.074795"
                                 y3="-3.138749"
                                 z3="-1.683828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.959261"
                                 y3="2.297256"
                                 z3="1.506206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.025386"
                                 y3="-3.675058"
                                 z3="-0.768749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.573969"
                                 y3="1.141093"
                                 z3="2.061698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.248656"
                                 y3="-0.249258"
                                 z3="0.823235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.530611"
                                 y3="1.735356"
                                 z3="0.189158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.465077"
                                 y3="-0.881142"
                                 z3="1.183721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.722885"
                                 y3="1.080554"
                                 z3="0.562861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.711917"
                                 y3="-0.237383"
                                 z3="1.058222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.261766"
                                 y3="2.42244"
                                 z3="-1.613275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.026241"
                                 y3="1.118411"
                                 z3="-2.817478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.121734"
                                 y3="2.850383"
                                 z3="-0.113983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.1882"
                                 y3="1.464997"
                                 z3="0.553747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.107191"
                                 y3="-1.336944"
                                 z3="-2.464906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.507383"
                                 y3="3.096319"
                                 z3="0.091113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.522323"
                                 y3="-3.242384"
                                 z3="0.7574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.682736"
                                 y3="-1.036661"
                                 z3="2.052992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.100486"
                                 y3="1.373223"
                                 z3="-3.553985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.334173"
                                 y3="2.939242"
                                 z3="-2.6963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.46651"
                                 y3="1.571792"
                                 z3="-2.424173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.482605"
                                 y3="-3.820843"
                                 z3="-2.304677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.258596"
                                 y3="3.289846"
                                 z3="1.861339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.156916"
                                 y3="-4.760764"
                                 z3="-0.703886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.339054"
                                 y3="1.257471"
                                 z3="2.836788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.559643"
                                 y3="2.761706"
                                 z3="-0.189986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.634997"
                                 y3="-0.746588"
                                 z3="1.343498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.065407"
                                 y3="-1.778702"
                                 z3="1.264791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                        </bondArray>
                        <formula concise="C21H18Br2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.0454999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18Br2N2O/c1-24(12-14-10-15(22)11-18(23)21(14)26)13-25-19-8-4-2-6-16(19)17-7-3-5-9-20(17)25/h2-11,26H,12-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,21,18,19,14,15,12,13,23,26,11,6,17,25,9,10,24,7,8,22,2,1,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44BrBrONNCC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s7;s8s9;s5;s7;s8;s9;s10;s5;s11;s12;s13;s14s18;s15s19;s3s17;s17;s1s22;s2s23;s24s25;s6;s6;s11;s11;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s23;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 5.826028 0.000000 3.182918 6.168600 0.000000 6.610399 8.335789 3.515695 0.000000 5.947815 6.194899 3.279187 2.445558 0.000000 6.950046 7.640133 3.981639 1.458216 1.478354 0.000000 6.082712 8.709715 3.294186 1.410986 3.168804 2.541980 0.000000 7.236245 9.116314 4.097724 1.413959 3.573981 2.565331 2.294443 0.000000 6.443325 9.693483 3.800198 2.316447 4.432157 3.722784 1.436099 2.327793 0.000000 7.158841 9.927163 4.265919 2.317671 4.623938 3.733640 2.325214 1.438780 1.458478 0.000000 5.456052 5.477276 2.804841 3.020226 1.485233 2.484857 3.831601 3.701088 4.799105 4.732765 0.000000 5.723653 8.508339 3.467589 2.547863 3.372959 3.134611 1.410238 3.674270 2.489036 3.675807 4.284996 0.000000 8.154461 9.408661 5.010317 2.559210 4.179644 3.188230 3.678298 1.411964 3.677228 2.487539 4.041416 5.022534 0.000000 6.456932 10.430902 4.382561 3.645688 5.538845 4.971466 2.462382 3.728725 1.414650 2.641119 5.934616 2.879068 5.040139 0.000000 8.025894 10.932368 5.289115 3.647524 5.894146 4.990972 3.724759 2.465272 2.638873 1.413702 5.808893 5.037915 2.875199 3.407448 0.000000 6.686991 5.852363 4.468150 3.740726 1.473934 2.464245 4.405735 4.903384 5.762082 6.012646 2.482760 4.311795 5.373971 6.803474 7.293136 0.000000 4.258307 4.257271 2.398224 4.162804 2.486162 3.778293 4.590638 4.899814 5.512197 5.677606 1.521083 4.727319 5.377238 6.410376 6.739098 3.117003 0.000000 5.739673 9.345735 4.085379 3.772208 4.724937 4.531825 2.413298 4.661341 2.823836 4.251992 5.517403 1.411740 6.066790 2.464589 5.447800 5.625392 5.744798 0.000000 8.907213 10.460763 5.886363 3.783422 5.541607 4.584271 4.664193 2.418836 4.252706 2.823450 5.251885 6.067169 1.412649 5.448929 2.461169 6.769696 6.478341 6.931566 0.000000 6.113541 10.266112 4.502406 4.198915 5.649037 5.286199 2.804886 4.687397 2.434549 3.858017 6.230974 2.472308 6.078511 1.411464 4.786399 6.736762 6.504895 1.424296 6.677112 0.000000 8.853317 11.172787 6.010438 4.207280 6.269681 5.325301 4.688003 2.811611 3.858365 2.435895 6.020267 6.078769 2.471656 4.787387 1.411267 7.610320 7.084326 6.677592 1.422375 6.140197 0.000000 2.921699 4.783765 1.386977 4.336017 3.241639 4.363334 4.346824 5.043254 5.076884 5.469167 2.544102 4.341710 5.769289 5.714338 6.504814 4.086329 1.425185 5.067529 6.744584 5.704205 7.072134 0.000000 4.767495 2.928016 3.689592 5.441869 3.426120 4.821493 5.931866 6.192133 6.912338 7.054863 2.558650 5.954120 6.522731 7.798059 8.090796 3.502287 1.411607 6.962380 7.625518 7.814043 8.339291 2.446253 0.000000 1.967699 4.228600 2.475837 5.701710 4.491706 5.705905 5.555783 6.422153 6.225305 6.732375 3.840164 5.333651 7.162555 6.650833 7.718510 5.083584 2.448970 5.824952 8.082512 6.462452 8.335859 1.417359 2.799913 0.000000 4.235971 1.962813 4.206313 6.571068 4.628349 6.059956 6.852238 7.345430 7.775569 8.055380 3.852568 6.698051 7.771543 8.486070 9.075266 4.639024 2.449555 7.514201 8.817592 8.362308 9.417095 2.820993 1.410651 2.411597 0.000000 2.928124 2.918698 3.761363 6.705044 5.087840 6.456677 6.715362 7.469249 7.502328 7.940755 4.380012 6.450706 8.074724 8.002811 8.936260 5.340917 2.859604 7.030135 9.045132 7.781175 9.441125 2.474473 2.458141 1.408824 1.407999 0.000000 7.769403 7.966076 4.731698 2.082228 2.173148 1.116009 3.407691 2.636807 4.366731 4.014201 2.775588 4.191291 2.729667 5.713800 5.074614 2.904814 4.250996 5.564778 4.125932 6.202888 5.110574 5.039605 5.166016 6.409359 6.507862 7.063741 0.000000 7.511568 8.173636 4.719854 2.107084 2.087475 1.107874 2.802011 3.297837 4.079652 4.310102 3.405470 3.044583 3.995553 5.187223 5.606480 2.543910 4.549816 4.405784 5.355980 5.307817 6.032682 5.084315 5.494122 6.338749 6.669376 7.055897 1.790550 0.000000 6.337587 5.404304 3.840760 3.720318 2.160971 2.964754 4.746911 4.209122 5.676590 5.399672 1.118343 5.285999 4.188505 6.896303 6.355808 2.698160 2.163198 6.569540 5.361667 7.274233 6.332163 3.428718 2.671679 4.593427 4.069238 4.878297 2.848172 3.862953 0.000000 5.435282 6.276448 2.470809 2.538859 2.099084 2.539660 3.368825 2.889274 4.069095 3.826200 1.103143 4.119519 3.239861 5.247772 4.801706 3.394907 2.150093 5.272227 4.336043 5.750576 5.005705 2.693840 3.373089 4.079112 4.550961 4.859692 2.777604 3.600020 1.799067 0.000000 5.757645 7.889750 3.647804 2.869940 2.875141 2.916793 2.185276 4.203012 3.481103 4.507033 4.006257 1.093284 5.428411 3.971517 5.909447 3.509842 4.381798 2.189256 6.619334 3.467448 6.825168 4.188669 5.451301 5.126532 6.192036 6.070030 4.023840 2.645322 4.956894 4.129212 0.000000 8.475990 9.014905 5.338102 2.902305 3.921964 3.002180 4.228307 2.198322 4.524206 3.489664 3.762727 5.449899 1.095040 5.926994 3.970113 4.913534 5.207385 6.639186 2.179206 6.842750 3.460765 5.860785 6.190251 7.258393 7.520813 8.010441 2.215990 3.816517 3.643218 3.184558 5.652254 0.000000 7.028508 11.270612 5.128462 4.503621 6.513288 5.898640 3.463051 4.298470 2.187183 2.982110 6.785311 3.974899 5.469644 1.095863 3.284360 7.824782 7.253271 3.458428 5.607070 2.181091 4.692763 6.501333 8.651282 7.387894 9.311772 8.770589 6.543734 6.166580 7.710278 5.997407 5.067256 6.453929 0.000000 8.250505 11.652312 5.786536 4.502264 6.762767 5.909959 4.290718 3.464739 2.976082 2.184636 6.691695 5.465097 3.970960 3.279860 1.095782 8.177937 7.491312 5.603556 3.455053 4.688803 2.180486 7.083537 8.866624 8.195528 9.755450 9.480924 6.091792 6.460323 7.314148 5.677327 6.437172 5.065832 2.808973 0.000000 7.186578 6.667412 5.037194 3.922390 2.120382 2.667043 4.401947 5.203950 5.821881 6.229130 3.427813 4.086710 5.805296 6.767308 7.567988 1.104943 4.043522 5.346702 7.215290 6.558487 7.986815 4.807369 4.477473 5.754938 5.491434 6.075273 3.232251 2.265025 3.743804 4.208818 3.160630 5.410408 7.827019 8.407817 0.000000 7.568213 6.034520 5.272526 4.252788 2.177830 2.853675 5.159696 5.226804 6.451636 6.486544 2.837352 5.256007 5.414344 7.603708 7.673592 1.119337 3.654940 6.615905 6.789230 7.664924 7.796026 4.836315 3.820936 5.847277 5.055712 5.966283 2.859882 2.983566 2.592564 3.748261 4.518500 4.748884 8.586390 8.635205 1.800736 0.000000 6.154520 4.887483 4.413257 4.522581 2.117124 3.406067 5.016762 5.690479 6.357132 6.708217 2.716467 4.747930 6.205061 7.289406 7.991308 1.103189 2.774667 5.939541 7.567345 7.102605 8.359239 3.729523 2.826405 4.475592 3.775568 4.521288 3.909117 3.543946 2.963139 3.751014 3.884114 5.778448 8.316539 8.829539 1.783795 1.796151 0.000000 5.820038 9.447569 4.678117 4.696988 5.274509 5.251776 3.410413 5.694598 3.919760 5.346135 6.144561 2.170234 7.088123 3.449529 6.540127 5.962470 6.199560 1.096082 8.002568 2.181857 7.773371 5.477211 7.293591 6.032823 7.703479 7.150758 6.329590 4.995471 7.202659 6.046542 2.517213 7.595174 4.353253 6.661985 5.571828 7.010906 6.147526 0.000000 9.727104 10.871915 6.738416 4.707603 6.227498 5.309292 5.697139 3.414153 5.346593 3.919228 5.833513 7.087677 2.169672 6.541168 3.447246 7.354472 7.084573 8.001977 1.095881 7.772675 2.180996 7.479789 8.116919 8.804058 9.339915 9.672458 4.669724 6.087247 5.748302 4.981352 7.573490 2.497579 6.665644 4.351470 7.856140 7.223161 8.157473 9.065081 0.000000 6.460691 11.001543 5.311975 5.293695 6.682506 6.369464 3.900274 5.731120 3.430232 4.792168 7.245482 3.455069 7.104776 2.175411 5.557256 7.724701 7.404452 2.182248 7.612398 1.095566 6.951440 6.488054 8.680154 7.086701 9.113578 8.411116 7.295663 6.349047 8.308254 6.770621 4.361778 7.904973 2.511010 5.277223 7.507298 8.686053 8.027249 2.499860 8.706880 0.000000 9.640077 12.052772 6.927976 5.301683 7.340933 6.409969 5.730726 3.906734 4.791454 3.431237 7.017750 7.104463 3.454594 5.556785 2.175995 8.679057 8.039452 7.612268 2.180695 6.950549 1.095291 7.993621 9.268726 9.209724 10.317202 10.316002 6.146909 7.112694 7.279162 5.983801 7.887416 4.351833 5.279494 2.511599 9.073205 8.830367 9.418245 8.706838 2.499888 7.673430 0.000000 5.861956 3.028463 4.563028 5.727978 3.571913 4.892821 6.419892 6.443670 7.459235 7.471525 2.761787 6.522645 6.589440 8.463455 8.488978 3.359874 2.168099 7.650160 7.721833 8.541630 8.593725 3.436744 1.094526 3.894400 2.178574 3.446780 5.038535 5.534841 2.440705 3.687983 5.951459 6.082745 9.332785 9.348548 4.392246 3.356463 2.757250 8.008847 8.100107 9.462066 9.518975 0.000000 3.033242 3.033937 4.651814 7.731973 6.140462 7.512844 7.649980 8.497681 8.391844 8.893402 5.471954 7.294172 9.130396 8.776980 9.863147 6.325043 3.951706 7.740055 10.066839 8.468707 10.406831 3.461982 3.452678 2.179951 2.186273 1.092130 8.145587 8.072424 5.952478 5.931476 6.915575 9.090366 9.509417 10.346165 7.002909 6.957183 5.441465 7.757917 10.697857 9.001072 11.255042 4.355088 0.000000 2.587034 6.637377 0.993557 4.162440 4.151782 4.783452 3.632054 4.697482 3.921848 4.582495 3.792064 3.624510 5.711877 4.178353 5.529306 5.292339 3.251562 3.889029 6.474489 4.157457 6.400221 1.983494 4.425248 2.563319 4.695231 3.964262 5.598981 5.425235 4.830385 3.434626 3.934562 6.156962 4.842218 5.849191 5.758165 6.166155 5.176616 4.394062 7.375029 4.811626 7.259934 5.380789 4.685361 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H18Br2N2O</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="Br"
                                 id="a1"
                                 x3="-1.985243"
                                 y3="3.187414"
                                 z3="-0.73776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-5.478923"
                                 y3="-1.431423"
                                 z3="-0.102818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.217416"
                                 y3="0.901975"
                                 z3="-0.501063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.805255"
                                 y3="-1.112074"
                                 z3="0.766536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.529166"
                                 y3="-1.774656"
                                 z3="1.3675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.971129"
                                 y3="-2.087695"
                                 z3="1.458483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.975795"
                                 y3="0.229365"
                                 z3="1.169448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.633643"
                                 y3="-1.356084"
                                 z3="-0.353068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.931679"
                                 y3="0.857866"
                                 z3="0.301316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.348658"
                                 y3="-0.148144"
                                 z3="-0.668854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.018409"
                                 y3="-1.849648"
                                 z3="-0.01107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.356951"
                                 y3="0.926486"
                                 z3="2.227666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.81048"
                                 y3="-2.536989"
                                 z3="-1.106617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.274896"
                                 y3="2.214359"
                                 z3="0.509555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.24924"
                                 y3="-0.134534"
                                 z3="-1.758497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.282105"
                                 y3="-2.480128"
                                 z3="2.37578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.2475"
                                 y3="-0.968353"
                                 z3="-0.173388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.719979"
                                 y3="2.277025"
                                 z3="2.420708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.715783"
                                 y3="-2.498065"
                                 z3="-2.190354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.668439"
                                 y3="2.917302"
                                 z3="1.572717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.429493"
                                 y3="-1.311579"
                                 z3="-2.51596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.081736"
                                 y3="0.432506"
                                 z3="-0.376534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.55181"
                                 y3="-1.504015"
                                 z3="-0.106489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.233062"
                                 y3="1.253965"
                                 z3="-0.469066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.677279"
                                 y3="-0.659734"
                                 z3="-0.208694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.538203"
                                 y3="0.730381"
                                 z3="-0.383903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.226817"
                                 y3="-3.09271"
                                 z3="1.046119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.228084"
                                 y3="-2.099693"
                                 z3="2.53608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.281437"
                                 y3="-2.900367"
                                 z3="-0.289453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.768741"
                                 y3="-1.498351"
                                 z3="-0.699481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.592797"
                                 y3="0.449313"
                                 z3="2.847056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.2707"
                                 y3="-3.460821"
                                 z3="-0.873625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.001838"
                                 y3="2.713315"
                                 z3="-0.141224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.801684"
                                 y3="0.77708"
                                 z3="-2.012473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.13731"
                                 y3="-2.304605"
                                 z3="3.382846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.338473"
                                 y3="-3.58572"
                                 z3="2.210232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.311755"
                                 y3="-2.084202"
                                 z3="2.366204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.255485"
                                 y3="2.846742"
                                 z3="3.233765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.869445"
                                 y3="-3.401351"
                                 z3="-2.791535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.926171"
                                 y3="3.967309"
                                 z3="1.749704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.124001"
                                 y3="-1.315908"
                                 z3="-3.362897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.680834"
                                 y3="-2.582878"
                                 z3="0.025399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.409033"
                                 y3="1.38523"
                                 z3="-0.458588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.247643"
                                 y3="1.893511"
                                 z3="-0.55671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                        </bondArray>
                        <formula concise="C21H18Br2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.0454999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18Br2N2O/c1-24(12-14-10-15(22)11-18(23)21(14)26)13-25-19-8-4-2-6-16(19)17-7-3-5-9-20(17)25/h2-11,26H,12-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,21,18,19,14,15,12,13,23,26,11,6,17,25,9,10,24,7,8,22,2,1,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44BrBrONNCC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s7;s8s9;s5;s7;s8;s9;s10;s5;s11;s12;s13;s14s18;s15s19;s3s17;s17;s1s22;s2s23;s24s25;s6;s6;s11;s11;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s23;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2053672 0.0781078 0.0658884</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= 18145 NPrTT= 91521 LenC2= 16152 LenP2D= 50405.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 298 RedAO= T EigKep= 4.48D-04 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 290 290 290 290 290 MxSgAt= 44 MxSgA2= 44.</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">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">-1020.84039399201</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.91465890077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074264908764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.14066372998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.226004829203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.15530305656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014639326585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.18845623337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033153176805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.19094201091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002485777547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.19104404196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102031047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.19108425351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040211552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.19108893011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004676597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.19108914320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.19108918356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.19108918590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.19108918608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.19108918613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-1021.19108919</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.983684046168e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.683678057301e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.504222357810e+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=      289114 IEndB=      289114 NGot=   939524096 MDV=   939340725</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939340725 LenY=   939251480</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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523354 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= 790000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">134 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 7.47D+02 1.28D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 134 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.33D+02 2.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 9.60D-01 1.57D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 9.74D-04 5.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.99D-07 4.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 2.40D-11 2.90D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 5.72D-15 4.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 650 with 135 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 283.48 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">317.141 21.398 321.967 -53.298 27.624 211.332</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">529.944 56.629 659.086 -134.395 66.542 401.069</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">PT9385S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T09:54:28.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.80629 -14.04255 -14.00667 -9.99390 -9.97933 -9.97429 -9.97251 -9.94175 -9.94076 -9.93810 -9.93733 -9.93625 -9.93240 -9.92462 -9.90664 -9.90631 -9.90472 -9.90432 -9.90348 -9.90233 -9.90138 -9.90015 -9.89798 -9.89717 -0.99078 -0.90912 -0.85214 -0.82041 -0.77994 -0.76963 -0.76568 -0.75515 -0.71578 -0.70713 -0.67920 -0.67808 -0.67508 -0.65176 -0.64739 -0.63141 -0.58627 -0.57675 -0.56543 -0.54913 -0.53858 -0.51875 -0.51748 -0.51265 -0.47381 -0.46925 -0.46825 -0.44967 -0.44463 -0.43915 -0.42690 -0.41114 -0.40560 -0.40217 -0.39738 -0.39118 -0.38637 -0.38420 -0.37759 -0.37454 -0.37270 -0.36647 -0.35810 -0.35263 -0.35016 -0.34295 -0.33228 -0.32746 -0.32098 -0.31941 -0.31663 -0.30925 -0.29927 -0.29739 -0.29359 -0.28124 -0.28108 -0.26359 -0.26206 -0.24840 -0.23957 -0.22463 -0.20801 -0.19194 -0.18013 -0.17872</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="208">-0.07696 -0.06480 -0.05694 -0.05083 -0.04294 -0.02774 -0.01061 0.00452 0.01859 0.03462 0.03651 0.04385 0.05412 0.05513 0.06262 0.07385 0.07557 0.08737 0.08973 0.09803 0.10266 0.10450 0.10792 0.11193 0.11625 0.11853 0.12829 0.13334 0.13609 0.13851 0.14291 0.14798 0.15312 0.16289 0.16556 0.16761 0.16979 0.17905 0.18190 0.18401 0.18846 0.20401 0.20570 0.21188 0.21964 0.22344 0.22872 0.23404 0.23951 0.24200 0.25221 0.26372 0.27238 0.27303 0.27635 0.27958 0.28604 0.28908 0.29640 0.30037 0.30512 0.30746 0.31667 0.32068 0.32448 0.32806 0.33470 0.33847 0.34153 0.34871 0.35547 0.35784 0.36051 0.36282 0.36873 0.37017 0.37350 0.37453 0.37783 0.38230 0.38462 0.38602 0.39142 0.39725 0.39772 0.40634 0.40718 0.41387 0.41682 0.41947 0.42057 0.42744 0.43224 0.43408 0.44189 0.44450 0.45012 0.45619 0.46229 0.46846 0.47129 0.47560 0.48309 0.48871 0.49570 0.50194 0.51224 0.52838 0.53957 0.55324 0.55634 0.57036 0.58319 0.58818 0.59682 0.59882 0.60479 0.60654 0.61506 0.63358 0.63708 0.64998 0.65511 0.67374 0.69776 0.70910 0.71503 0.72919 0.74684 0.75506 0.76340 0.78581 0.80319 0.81073 0.81486 0.82473 0.84097 0.85774 0.86265 0.90129 0.91345 0.91824 0.93443 0.93874 0.95032 0.96323 0.97372 0.97734 0.98252 0.99574 0.99975 1.00438 1.01611 1.03102 1.05927 1.07276 1.08464 1.10569 1.11020 1.12717 1.13316 1.15132 1.16085 1.16752 1.19152 1.19695 1.20860 1.22198 1.23775 1.24406 1.25736 1.29029 1.30656 1.32228 1.36901 1.37686 1.43020 1.46562 1.48588 1.53734 1.63039 1.77437 7.41373 8.17109 22.27380 22.28261 22.46206 22.49784 22.51419 22.54624 22.55892 22.58075 22.58811 22.59517 22.62863 22.64373 22.65011 22.66976 22.67677 22.68423 22.70490 22.74167 22.76789 22.78258 22.81716 31.51679 31.57572 41.52951</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">Br Br O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">0.024050 0.009452 -0.397565 -0.241473 -0.082188 -0.435464 0.236339 0.232359 0.193061 0.186577 -0.494838 -0.329610 -0.355656 -0.405042 -0.399289 -0.630656 0.419701 -0.241714 -0.234387 -0.258066 -0.255192 0.270916 -0.338660 -0.395250 -0.238101 -0.175622 0.208933 0.236251 0.199769 0.268033 0.258050 0.229331 0.234467 0.234551 0.225130 0.192149 0.256312 0.222330 0.221157 0.222236 0.223290 0.264395 0.272226 0.367709</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">Br Br O N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.024050 0.009452 -0.029856 -0.241473 -0.082188 0.009720 0.236339 0.232359 0.193061 0.186577 -0.027036 -0.071560 -0.126325 -0.170575 -0.164738 0.042935 0.419701 -0.019384 -0.013229 -0.035830 -0.031902 0.270916 -0.074266 -0.395250 -0.238101 0.096604</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">9.13117976e-02 -5.21444764e-01 3.54576814e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.17140810e+02 2.13981876e+01 3.21966715e+02 -5.32981636e+01 2.76240470e+01 2.11331948e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.2956 -0.0006 0.0004 0.0007 4.4585 7.7492 10.2804 16.5229 20.0704</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">9.6741 16.4615 20.0411 45.7943 55.1121 73.2947 97.2120 109.4063 116.6367 138.9016 144.6973 147.7385 195.9772 203.5834 221.1118 245.5150 251.0786 257.6163 286.3133 293.5196 306.1445 323.7639 333.8261 358.1434 374.1735 400.3647 422.1915 425.4609 439.8780 451.9332 487.2864 524.2182 529.8305 552.9933 568.4720 577.4605 586.2954 610.5391 613.3943 645.0754 652.2450 723.5939 730.2647 730.8493 747.6300 758.7458 777.3959 779.1330 796.2523 812.4482 848.8892 850.8600 857.9762 863.5852 880.3789 900.6638 932.6399 935.9259 962.0707 971.0590 972.8005 990.1652 1011.3032 1016.3632 1019.3500 1046.7189 1056.0872 1079.8681 1109.7313 1111.6529 1120.6716 1133.9847 1148.1261 1166.6918 1170.5124 1195.3615 1199.2496 1222.4910 1231.2439 1238.9331 1269.6437 1276.1198 1303.5829 1310.9675 1333.9949 1342.0579 1366.7560 1378.5323 1387.5370 1398.9162 1403.1643 1407.9287 1436.2870 1443.2670 1447.7546 1453.1806 1463.7476 1469.6847 1474.2421 1481.7621 1489.2341 1490.5025 1570.2982 1583.2072 1586.3221 1589.9821 1610.3819 1637.5500 2861.0123 2871.7378 2896.9341 2999.6290 3025.7214 3062.4487 3083.7900 3124.5949 3125.2699 3133.1564 3136.2668 3146.3464 3153.3117 3155.8478 3163.8377 3171.2228 3185.9651 3505.3047</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">9.5902 6.2494 8.3683 7.1540 7.0627 3.5249 4.9904 7.3513 9.0634 6.8811 6.8406 3.6281 4.8941 2.6496 2.7083 2.8177 4.2078 2.8523 3.5502 3.5090 7.1482 6.3451 3.6648 3.2690 2.8752 1.1168 2.9566 4.5089 3.8041 2.9974 3.9270 5.3586 4.3054 4.0026 3.9836 3.5343 4.8593 5.8898 6.8767 6.8050 7.5251 4.7453 5.9135 2.3915 1.5018 1.7495 2.5860 5.0475 5.8679 4.4405 2.7422 1.6546 1.5921 1.3829 4.4075 1.5624 1.3872 1.4109 1.9143 1.3152 1.3031 6.9067 2.1096 2.1249 2.1498 2.0316 3.4960 2.0436 2.1703 1.3348 1.5023 1.7048 2.0305 1.1030 1.0922 2.1090 2.0058 1.7450 2.1217 2.1126 1.8974 1.3279 1.5172 1.9386 2.2455 2.2936 2.5482 1.9625 1.3283 4.1558 5.0925 3.5454 1.2259 2.7871 2.7847 2.7822 1.1751 1.1358 2.0335 1.2841 3.6673 1.0912 7.2716 7.1209 7.9120 6.6714 7.4186 7.6641 1.0580 1.0701 1.0677 1.0911 1.0732 1.0879 1.1002 1.0849 1.0849 1.0890 1.0905 1.0949 1.0926 1.0962 1.1001 1.0976 1.0933 1.0653</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0005 0.0010 0.0020 0.0088 0.0126 0.0112 0.0278 0.0518 0.0726 0.0782 0.0844 0.0467 0.1107 0.0647 0.0780 0.1001 0.1563 0.1115 0.1715 0.1781 0.3947 0.3919 0.2406 0.2470 0.2372 0.1055 0.3105 0.4809 0.4337 0.3607 0.5494 0.8676 0.7121 0.7212 0.7585 0.6944 0.9841 1.2935 1.5244 1.6684 1.8862 1.4639 1.8580 0.7526 0.4946 0.5934 0.9208 1.8053 2.1920 1.7269 1.1643 0.7057 0.6905 0.6076 2.0127 0.7467 0.7109 0.7281 1.0439 0.7307 0.7266 3.9896 1.2712 1.2932 1.3161 1.3114 2.2973 1.4041 1.5747 0.9718 1.1116 1.2916 1.5770 0.8846 0.8817 1.7755 1.6996 1.5365 1.8950 1.9106 1.8021 1.2741 1.5190 1.9630 2.3544 2.4340 2.8045 2.1973 1.5068 4.7916 5.9074 4.1407 1.4901 3.4206 3.4389 3.4617 1.4833 1.4455 2.6039 1.6611 4.7921 1.4283 10.5644 10.5163 11.7306 9.9369 11.3352 12.1088 5.1025 5.1995 5.2792 5.7840 5.7886 6.0116 6.1645 6.2408 6.2434 6.2987 6.3200 6.3863 6.4009 6.4321 6.4881 6.5035 6.5383 7.7118</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.1078 0.0126 0.2181 0.1507 0.3625 1.3336 0.5926 0.0818 0.5260 1.7462 1.1508 0.0478 0.4400 0.7721 0.1423 5.6812 3.1159 2.1948 0.6543 0.5797 0.4431 1.2849 0.2329 7.2631 8.4308 100.9822 9.8838 2.8569 0.9109 0.5844 1.9094 3.1622 8.9286 11.1109 5.2323 0.1671 2.0099 20.4360 4.4350 41.2733 40.6049 3.0080 4.5376 61.4800 6.9020 131.6752 0.6034 1.8087 8.5455 14.5274 8.3787 2.3973 0.2017 20.1341 9.8047 7.6249 3.3481 1.7359 36.3784 0.1773 0.0301 8.1612 74.5833 8.5773 17.0630 8.6044 27.0587 83.0101 140.7021 16.2420 3.8200 11.9835 23.7901 9.9085 5.1291 14.0765 30.7758 71.9710 58.1020 3.5874 22.2778 7.9355 20.1863 3.2185 56.9520 90.0020 34.2933 23.0413 55.1147 33.6204 1.0252 17.7131 48.4708 107.1143 12.9438 74.0654 35.1579 23.2866 20.6752 21.3166 32.7969 17.4784 18.3695 0.7691 0.4312 1.1340 30.6467 14.0581 93.4683 80.6849 135.1798 31.5881 27.8057 2.5193 28.1575 0.6331 1.4154 8.7964 8.5024 32.3065 2.2606 37.6021 35.9181 14.2970 0.2454 56.6310</array>
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               <property>
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                        y3="-0.279095"
                        z3="0.621392"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.994209"
                        y3="1.73984"
                        z3="-0.147491"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.871255"
                        y3="-1.746495"
                        z3="-1.798765"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.968368"
                        y3="2.193268"
                        z3="0.50476"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.794515"
                        y3="-2.823595"
                        z3="0.05325"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.206052"
                        y3="-0.148733"
                        z3="1.622766"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.406782"
                        y3="1.82694"
                        z3="-2.594181"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.287487"
                        y3="1.075806"
                        z3="0.299928"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.074795"
                        y3="-3.138749"
                        z3="-1.683828"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.959261"
                        y3="2.297256"
                        z3="1.506206"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.025386"
                        y3="-3.675058"
                        z3="-0.768749"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.573969"
                        y3="1.141093"
                        z3="2.061698"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.248656"
                        y3="-0.249258"
                        z3="0.823235"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.530611"
                        y3="1.735356"
                        z3="0.189158"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.465077"
                        y3="-0.881142"
                        z3="1.183721"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.722885"
                        y3="1.080554"
                        z3="0.562861"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.711917"
                        y3="-0.237383"
                        z3="1.058222"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.261766"
                        y3="2.42244"
                        z3="-1.613275"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.026241"
                        y3="1.118411"
                        z3="-2.817478"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.121734"
                        y3="2.850383"
                        z3="-0.113983"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.1882"
                        y3="1.464997"
                        z3="0.553747"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.107191"
                        y3="-1.336944"
                        z3="-2.464906"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.507383"
                        y3="3.096319"
                        z3="0.091113"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.522323"
                        y3="-3.242384"
                        z3="0.7574"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.682736"
                        y3="-1.036661"
                        z3="2.052992"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.100486"
                        y3="1.373223"
                        z3="-3.553985"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.334173"
                        y3="2.939242"
                        z3="-2.6963"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.46651"
                        y3="1.571792"
                        z3="-2.424173"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.482605"
                        y3="-3.820843"
                        z3="-2.304677"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.258596"
                        y3="3.289846"
                        z3="1.861339"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.156916"
                        y3="-4.760764"
                        z3="-0.703886"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.339054"
                        y3="1.257471"
                        z3="2.836788"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.559643"
                        y3="2.761706"
                        z3="-0.189986"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.634997"
                        y3="-0.746588"
                        z3="1.343498"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.065407"
                        y3="-1.778702"
                        z3="1.264791"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.0454999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18Br2N2O/c1-24(12-14-10-15(22)11-18(23)21(14)26)13-25-19-8-4-2-6-16(19)17-7-3-5-9-20(17)25/h2-11,26H,12-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,21,18,19,14,15,12,13,23,26,11,6,17,25,9,10,24,7,8,22,2,1,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44BrBrONNCC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s7;s8s9;s5;s7;s8;s9;s10;s5;s11;s12;s13;s14s18;s15s19;s3s17;s17;s1s22;s2s23;s24s25;s6;s6;s11;s11;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s23;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
