<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000237151</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="1.90606"
                        y3="1.57705"
                        z3="-2.07522"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="1.90263"
                        y3="-1.78905"
                        z3="1.15611"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.35702"
                        y3="-1.37955"
                        z3="-1.96357"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.03868"
                        y3="-0.98683"
                        z3="-0.07014"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.67025"
                        y3="-2.45097"
                        z3="0.10164"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.67922"
                        y3="0.79817"
                        z3="0.24838"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.16565"
                        y3="-0.06159"
                        z3="-0.6738"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.03148"
                        y3="1.27874"
                        z3="0.74335"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.28628"
                        y3="-0.53502"
                        z3="0.39337"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.80443"
                        y3="1.70868"
                        z3="-0.37184"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.5616"
                        y3="1.27951"
                        z3="-0.8240"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.16582"
                        y3="-0.47382"
                        z3="-1.18966"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.64601"
                        y3="-3.33391"
                        z3="-0.68575"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.64354"
                        y3="-2.82191"
                        z3="1.58941"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.35934"
                        y3="0.3402"
                        z3="-0.64394"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.1467"
                        y3="1.0848"
                        z3="2.26004"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.15944"
                        y3="0.55676"
                        z3="-0.00334"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.52918"
                        y3="-0.56742"
                        z3="-0.29458"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.74969"
                        y3="0.16648"
                        z3="0.17132"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.94218"
                        y3="0.03912"
                        z3="-0.55741"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.71623"
                        y3="0.97665"
                        z3="1.31755"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.08839"
                        y3="0.72542"
                        z3="-0.14597"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.86459"
                        y3="1.6597"
                        z3="1.72275"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.05164"
                        y3="1.53632"
                        z3="0.99202"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.6442"
                        y3="-2.63975"
                        z3="-0.31525"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.12752"
                        y3="2.37598"
                        z3="0.53049"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.96259"
                        y3="-1.24473"
                        z3="0.87009"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.09837"
                        y3="2.74835"
                        z3="-0.50162"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.89576"
                        y3="1.9936"
                        z3="-1.31277"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.05957"
                        y3="0.97947"
                        z3="0.2195"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.67332"
                        y3="-3.25162"
                        z3="-0.31765"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.35609"
                        y3="-4.38887"
                        z3="-0.62229"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.65026"
                        y3="-3.05974"
                        z3="-1.74867"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.98887"
                        y3="-2.14856"
                        z3="2.15531"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.26837"
                        y3="-3.8422"
                        z3="1.72915"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.63787"
                        y3="-2.77472"
                        z3="2.04541"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.11937"
                        y3="0.02615"
                        z3="2.54129"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.08706"
                        y3="1.49893"
                        z3="2.64015"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.3259"
                        y3="1.58395"
                        z3="2.78798"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.05991"
                        y3="0.68012"
                        z3="-1.08831"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.13999"
                        y3="0.9493"
                        z3="0.28728"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.16424"
                        y3="-0.5195"
                        z3="0.20224"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.75418"
                        y3="-1.25507"
                        z3="-1.15319"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.97813"
                        y3="-0.58794"
                        z3="-1.44789"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.79909"
                        y3="1.06519"
                        z3="1.89931"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.01158"
                        y3="0.62641"
                        z3="-0.71537"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.83631"
                        y3="2.2880"
                        z3="2.61187"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.94544"
                        y3="2.07004"
                        z3="1.31077"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <formula concise="C21H24Br2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.03209999999973</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/C21H24Br2O/c1-13(2)16-10-11-17(18(12-16)14(3)4)21(24)20(23)19(22)15-8-6-5-7-9-15/h5-14,19-20H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,13,14,24,22,23,20,21,10,11,9,8,5,19,6,7,4,18,15,12,2,1,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:48BrBrO1C3CC3C3CC3C3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s4s6;s6;s7s10;s3s7;s5;s5;s1s12;s8;s8;s2s15;s18;s19;s19;s20;s21;s22s23;s5;s8;s9;s10;s11;s15;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s20;s21;s22;s23;s24;/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-29794.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=000237151.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">000237151</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">15 18 12 5 7 9 13 14 25 8 9 10 11 12 16 17 26 27 11 28 29 15 31 32 33 34 35 36 18 30 37 38 39 40 41 42 19 43 20 21 22 44 23 45 24 46 24 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.9691 1.9974 1.2066 1.5195 1.4081 1.4055 1.5335 1.5336 1.1235 1.5181 1.3974 1.4068 1.4064 1.4862 1.5334 1.5333 1.1218 1.0901 1.3904 1.0882 1.0919 1.5443 1.0944 1.0959 1.0977 1.0965 1.096 1.0949 1.5213 1.1154 1.0957 1.0956 1.0962 1.0965 1.0955 1.0957 1.4984 1.1228 1.4033 1.404 1.3979 1.0897 1.3962 1.0897 1.3978 1.0892 1.3994 1.0891 1.0887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">5 5 7 4 4 4 13 13 14 8 8 9 4 4 11 6 6 6 16 16 17 4 4 6 6 6 11 7 7 10 3 3 7 5 5 5 31 31 32 5 5 5 34 34 35 1 1 1 12 12 18 8 8 8 37 37 38 8 8 8 40 40 41 2 2 2 15 15 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">7 9 9 13 14 25 14 25 25 9 10 10 11 12 12 16 17 26 17 26 26 6 27 27 11 28 28 10 29 29 7 15 15 31 32 33 32 33 33 34 35 36 35 36 36 12 18 30 18 30 30 37 38 39 38 39 39 40 41 42 41 42 42 15 19 43 19 43 43 20 21 21 22 44 44 23 45 45 24 46 46 24 47 47 23 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">122.0923 119.1878 118.7188 110.027 110.3016 109.9616 111.712 107.0878 107.6642 121.2421 119.5236 119.234 119.8564 121.4672 118.6623 110.4508 110.3311 108.9069 111.5206 107.7558 107.7676 121.4699 119.054 119.4748 119.9628 120.1986 119.8384 120.7478 119.985 119.2617 124.9456 119.9907 115.0572 112.4139 110.8666 110.8447 107.5326 107.6543 107.3094 111.2577 110.7823 112.197 107.5468 107.5063 107.3307 106.7868 109.1578 106.0994 111.16 111.589 111.7678 111.976 111.0921 111.2548 107.3123 107.3168 107.6665 111.2296 111.1343 111.9838 107.6646 107.2505 107.3542 106.8863 109.2225 104.1041 113.9251 110.1132 111.9932 119.0938 121.1334 119.7727 119.9582 120.3062 119.7344 119.9739 120.1841 119.8382 120.1902 119.7684 120.0414 120.1983 119.8545 119.947 119.9051 120.0763 120.0185</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">7 7 7 9 9 9 5 5 9 9 5 5 7 7 4 4 4 14 14 14 25 25 25 4 4 4 13 13 13 25 25 25 9 9 9 10 10 10 8 8 10 10 8 8 9 9 4 4 12 12 4 4 11 11 6 6 6 17 17 17 26 26 26 6 6 6 16 16 16 26 26 26 6 6 28 28 3 3 3 7 7 7 1 1 1 12 12 12 30 30 30 2 2 15 15 43 43 18 18 21 21 18 18 20 20 19 19 44 44 19 19 45 45 20 20 46 46 21 21 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">5 5 5 5 5 5 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">13 14 25 13 14 25 11 12 11 12 6 27 6 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 16 17 26 16 17 26 4 27 4 27 11 28 11 28 10 29 10 29 3 15 3 15 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 7 29 7 29 1 18 30 1 18 30 2 19 43 2 19 43 2 19 43 20 21 20 21 20 21 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-117.7627 118.5488 -0.044 62.6057 -61.0827 -179.6756 179.2012 0.5865 -1.1656 -179.7803 -179.3686 0.2162 0.9873 -179.4279 -63.1255 176.479 57.4103 59.7376 -60.6579 -179.7266 177.3895 56.9941 -62.0747 -53.9477 -173.5286 66.5394 -176.6543 63.7648 -56.1672 66.0405 -53.5404 -173.4723 61.4078 -62.3508 179.5565 -118.7785 117.4629 -0.6298 179.622 0.039 -0.1922 -179.7752 179.7533 -0.4136 -0.4292 179.4039 0.5703 -178.5717 179.2238 0.0818 53.1775 -125.8893 -125.4533 55.4799 -64.4214 175.6059 55.6693 58.6478 -61.3249 178.7385 176.7275 56.7548 -63.1818 -55.6107 -175.5562 64.3834 -178.7481 61.3064 -58.754 63.1792 -56.7663 -176.8267 0.2396 179.3877 -179.5942 -0.446 77.2452 -41.7232 -167.2319 -103.638 137.3936 11.8849 -179.9672 59.2961 -67.4866 -62.4302 176.8331 50.0505 62.9787 -57.758 175.4594 121.2571 -58.8806 -119.3211 60.5412 6.4759 -173.6618 179.4162 -0.1813 -0.448 179.9545 -179.394 1.3164 0.4674 -178.8222 0.1624 -179.8396 179.7622 -0.2398 -0.201 179.9687 179.0911 -0.7392 0.1055 -179.9969 -179.8925 0.005 -0.0861 -179.9838 179.744 -0.1536</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">267</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18145 NPrTT= 89799 LenC2= 15418 LenP2D= 47508.</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= 290 RedAO= T EigKep= 3.97D-04 NBF= 290</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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 15 out of a maximum of 267</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="138">0.00158 0.00196 0.00317 0.00325 0.00326 0.00379 0.00521 0.00627 0.01015 0.01418 0.01472 0.01555 0.01661 0.01843 0.01959 0.02021 0.02057 0.02080 0.02087 0.02090 0.02104 0.02107 0.02114 0.02116 0.02117 0.02125 0.02144 0.02324 0.03561 0.03749 0.03816 0.04125 0.04696 0.04862 0.04896 0.05284 0.05457 0.05460 0.05510 0.05552 0.05557 0.05625 0.05652 0.05692 0.05753 0.06151 0.06242 0.11011 0.11955 0.12437 0.14858 0.15294 0.15716 0.15959 0.15990 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16015 0.16025 0.16048 0.16061 0.16214 0.16555 0.16976 0.17447 0.18055 0.18453 0.18473 0.21986 0.21993 0.22226 0.23014 0.23274 0.23544 0.24073 0.24635 0.24728 0.24886 0.25013 0.25292 0.26783 0.28677 0.28977 0.29090 0.29131 0.29454 0.30407 0.30591 0.31261 0.31376 0.31451 0.32052 0.32243 0.33241 0.33967 0.34058 0.34087 0.34111 0.34127 0.34140 0.34158 0.34171 0.34185 0.34208 0.34268 0.34390 0.34536 0.34835 0.34847 0.34909 0.34926 0.34956 0.34993 0.35015 0.36284 0.37745 0.41530 0.41677 0.41943 0.43220 0.44887 0.45079 0.45340 0.45613 0.45870 0.46371 0.46968 0.55387 0.88725</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.98305927D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00100512 0.00000047</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000026 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="257">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</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">0.000027 0.000006 0.005268 0.001005</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">-4.007429e-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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">15 18 12 5 7 9 13 14 25 8 9 10 11 12 16 17 26 27 11 28 29 15 31 32 33 34 35 36 18 30 37 38 39 40 41 42 19 43 20 21 22 44 23 45 24 46 24 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">2.0654 2.1083 1.2658 1.5338 1.4402 1.4157 1.5559 1.5494 1.1036 1.5295 1.4163 1.4176 1.4254 1.4903 1.5529 1.5527 1.1085 1.0954 1.4042 1.0963 1.0953 1.5539 1.1066 1.1057 1.1028 1.1054 1.1054 1.1061 1.5257 1.0982 1.1057 1.1056 1.1047 1.1047 1.1056 1.1057 1.5008 1.101 1.4184 1.4199 1.4118 1.0966 1.4091 1.0961 1.4135 1.0953 1.4159 1.0954 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">5 5 7 4 4 4 13 13 14 8 8 9 4 4 11 6 6 6 16 16 17 4 4 6 6 6 11 7 7 10 3 3 7 5 5 5 31 31 32 5 5 5 34 34 35 1 1 1 12 12 18 8 8 8 37 37 38 8 8 8 40 40 41 2 2 2 15 15 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">7 9 9 13 14 25 14 25 25 9 10 10 11 12 12 16 17 26 17 26 26 6 27 27 11 28 28 10 29 29 7 15 15 31 32 33 32 33 33 34 35 36 35 36 36 12 18 30 18 30 30 37 38 39 38 39 39 40 41 42 41 42 42 15 19 43 19 43 43 20 21 21 22 44 44 23 45 45 24 46 46 24 47 47 23 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">123.1624 119.2235 117.614 109.8414 113.4047 108.375 110.691 106.5937 107.6562 121.2624 120.697 118.0403 119.1965 122.2149 118.5825 111.531 111.5624 107.5065 110.8313 107.59 107.5983 123.3592 118.1138 118.527 120.2871 119.7697 119.9427 121.4836 119.761 118.677 123.9562 117.8863 118.1531 110.8999 110.0267 110.6912 108.2053 108.8355 108.0991 111.6136 109.3226 112.4263 108.0311 108.2681 106.9827 105.641 108.0456 103.9725 112.0323 113.553 112.8423 111.1181 110.3312 111.3159 107.7953 107.8469 108.3039 111.2933 110.3607 111.1381 108.3091 107.8514 107.7573 102.7858 108.6732 101.4923 118.9464 109.5599 113.3675 118.7189 122.2132 119.0666 120.5648 119.4234 120.0109 120.4115 120.0671 119.5173 119.9984 119.8694 120.1321 120.1875 119.8641 119.9483 119.7693 120.1373 120.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">7 7 7 9 9 9 5 5 9 9 5 5 7 7 4 4 4 14 14 14 25 25 25 4 4 4 13 13 13 25 25 25 9 9 9 10 10 10 8 8 10 10 8 8 9 9 4 4 12 12 4 4 11 11 6 6 6 17 17 17 26 26 26 6 6 6 16 16 16 26 26 26 6 6 28 28 3 3 3 7 7 7 1 1 1 12 12 12 30 30 30 2 2 15 15 43 43 18 18 21 21 18 18 20 20 19 19 44 44 19 19 45 45 20 20 46 46 21 21 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">5 5 5 5 5 5 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">13 14 25 13 14 25 11 12 11 12 6 27 6 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 16 17 26 16 17 26 4 27 4 27 11 28 11 28 10 29 10 29 3 15 3 15 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 7 29 7 29 1 18 30 1 18 30 2 19 43 2 19 43 2 19 43 20 21 20 21 20 21 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-94.1254 141.4384 21.9644 85.976 -38.4602 -157.9342 -179.5235 1.3896 0.3766 -178.7103 -179.299 0.7832 0.7968 -179.121 -61.4491 178.8721 59.4578 64.5445 -55.1343 -174.5487 -178.657 61.6642 -57.7501 -52.3745 -171.8295 69.5143 -176.3492 64.1958 -54.4604 67.5097 -51.9453 -170.6015 62.7869 -61.7523 -179.4966 -117.0174 118.4434 0.6992 179.2522 -0.8303 -0.9385 178.979 179.6947 -0.5625 -0.1157 179.6271 -1.4114 -178.1479 177.7089 0.9724 27.5377 -151.6845 -151.5546 29.2231 -63.243 177.2522 56.9806 61.705 -57.7999 -178.0715 179.0908 59.5859 -60.6857 -57.0456 -177.3287 63.1819 178.0242 57.7411 -61.7484 60.6434 -59.6396 -179.1291 1.2837 178.0547 -178.4586 -1.6877 81.5084 -35.9 -165.1898 -99.2215 143.37 14.0803 177.0867 57.0407 -75.6093 -66.9534 173.0006 40.3506 62.7062 -57.3398 170.0102 103.3548 -76.2212 -139.6526 40.7713 -8.6768 171.7472 179.8627 0.2142 -0.5476 179.8039 -179.9892 0.7549 0.4362 -178.8197 0.3344 -179.6742 179.9808 -0.0278 -0.1124 -179.9949 179.1476 -0.7349 -0.0033 179.8864 -179.9947 -0.105 -0.107 -179.9967 179.7754</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.906056"
                                 y3="1.577049"
                                 z3="-2.075216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="1.902631"
                                 y3="-1.789048"
                                 z3="1.156112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.35702"
                                 y3="-1.379552"
                                 z3="-1.96357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.038677"
                                 y3="-0.98683"
                                 z3="-0.070138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.670254"
                                 y3="-2.450972"
                                 z3="0.10164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.679216"
                                 y3="0.798169"
                                 z3="0.248383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.165654"
                                 y3="-0.061594"
                                 z3="-0.673804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.031475"
                                 y3="1.278741"
                                 z3="0.743353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.286281"
                                 y3="-0.535021"
                                 z3="0.393372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.804434"
                                 y3="1.708676"
                                 z3="-0.371842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.561601"
                                 y3="1.279508"
                                 z3="-0.823998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.165817"
                                 y3="-0.473817"
                                 z3="-1.18966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.646005"
                                 y3="-3.333914"
                                 z3="-0.685746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.643544"
                                 y3="-2.82191"
                                 z3="1.589413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.359343"
                                 y3="0.340199"
                                 z3="-0.643935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.146704"
                                 y3="1.084796"
                                 z3="2.26004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.159445"
                                 y3="0.556759"
                                 z3="-0.003336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.529178"
                                 y3="-0.567422"
                                 z3="-0.294581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.749693"
                                 y3="0.166478"
                                 z3="0.17132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.942175"
                                 y3="0.03912"
                                 z3="-0.557412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.716231"
                                 y3="0.976654"
                                 z3="1.317553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.088386"
                                 y3="0.725422"
                                 z3="-0.145969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.864588"
                                 y3="1.659698"
                                 z3="1.722754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.051638"
                                 y3="1.536315"
                                 z3="0.992015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.644197"
                                 y3="-2.639751"
                                 z3="-0.315245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.127523"
                                 y3="2.375978"
                                 z3="0.530491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.962585"
                                 y3="-1.244728"
                                 z3="0.870091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.098365"
                                 y3="2.748349"
                                 z3="-0.501621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.895758"
                                 y3="1.993596"
                                 z3="-1.312772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.059569"
                                 y3="0.979469"
                                 z3="0.219502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.673317"
                                 y3="-3.251616"
                                 z3="-0.317645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.35609"
                                 y3="-4.388867"
                                 z3="-0.622286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.650262"
                                 y3="-3.059739"
                                 z3="-1.748666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.988865"
                                 y3="-2.14856"
                                 z3="2.155315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.268367"
                                 y3="-3.842199"
                                 z3="1.72915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.637865"
                                 y3="-2.774716"
                                 z3="2.045408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.119367"
                                 y3="0.026148"
                                 z3="2.541289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.087061"
                                 y3="1.498929"
                                 z3="2.640151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.325899"
                                 y3="1.583954"
                                 z3="2.787983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.059912"
                                 y3="0.680117"
                                 z3="-1.088307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.139991"
                                 y3="0.949298"
                                 z3="0.287278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.16424"
                                 y3="-0.519496"
                                 z3="0.202244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.754178"
                                 y3="-1.25507"
                                 z3="-1.153186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.978134"
                                 y3="-0.587938"
                                 z3="-1.447889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.799091"
                                 y3="1.065188"
                                 z3="1.899305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.011576"
                                 y3="0.626407"
                                 z3="-0.715374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.836309"
                                 y3="2.288003"
                                 z3="2.611869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.945438"
                                 y3="2.07004"
                                 z3="1.310768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H24Br2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.03209999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24Br2O/c1-13(2)16-10-11-17(18(12-16)14(3)4)21(24)20(23)19(22)15-8-6-5-7-9-15/h5-14,19-20H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,13,14,24,22,23,20,21,10,11,9,8,5,19,6,7,4,18,15,12,2,1,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:48BrBrO1C3CC3C3CC3C3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s4s6;s6;s7s10;s3s7;s5;s5;s1s12;s8;s8;s2s15;s18;s19;s19;s20;s21;s22s23;s5;s8;s9;s10;s11;s15;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2745821 0.0983113 0.0871563</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0816</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-138.4083 -160.6343 -166.7920</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.0086 -3.6294 1.4579</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.8699 -5.3561 -11.5138 3.0086 -3.6294 1.4579</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.1406 37.0404 -0.1798 -39.5652 52.9544 -2.0772 -10.7335 27.7797 5.2511 25.8391</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10874.3254 -2495.1120 -1646.3214 -221.6848 12.5006 -388.1144 80.5872 189.6155 89.6483 -2368.3475 -2243.9466 -675.9536 156.2660 85.4101 -85.2041</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="1.784614"
                                 y3="1.323262"
                                 z3="-2.163853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="2.214272"
                                 y3="-1.204964"
                                 z3="1.89819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.508973"
                                 y3="-1.719669"
                                 z3="-1.179645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.135193"
                                 y3="-1.124103"
                                 z3="0.14851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.906827"
                                 y3="-2.64069"
                                 z3="0.170448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.717396"
                                 y3="0.770399"
                                 z3="0.499066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.111923"
                                 y3="-0.178501"
                                 z3="-0.216257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.11304"
                                 y3="1.270854"
                                 z3="0.874873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.406275"
                                 y3="-0.611339"
                                 z3="0.502965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.693906"
                                 y3="1.682917"
                                 z3="0.1395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.413894"
                                 y3="1.214447"
                                 z3="-0.197804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.253155"
                                 y3="-0.606673"
                                 z3="-0.633781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.348089"
                                 y3="-3.260866"
                                 z3="-1.186542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.611827"
                                 y3="-3.352219"
                                 z3="1.352576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.438627"
                                 y3="0.362299"
                                 z3="-0.368628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.46767"
                                 y3="0.919511"
                                 z3="2.345358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.194754"
                                 y3="0.729257"
                                 z3="-0.09853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.711237"
                                 y3="-0.38351"
                                 z3="0.021167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.991812"
                                 y3="0.387076"
                                 z3="0.15774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.191328"
                                 y3="-0.19258"
                                 z3="-0.329207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.042313"
                                 y3="1.66969"
                                 z3="0.764693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.417464"
                                 y3="0.499173"
                                 z3="-0.223469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.265958"
                                 y3="2.359957"
                                 z3="0.87281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.45802"
                                 y3="1.777655"
                                 z3="0.378042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.823351"
                                 y3="-2.82803"
                                 z3="0.265115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.105969"
                                 y3="2.375878"
                                 z3="0.786816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.186325"
                                 y3="-1.32239"
                                 z3="0.795967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.905388"
                                 y3="2.758443"
                                 z3="0.121087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.652135"
                                 y3="1.939974"
                                 z3="-0.502689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.192578"
                                 y3="1.177181"
                                 z3="0.325222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.426859"
                                 y3="-3.091359"
                                 z3="-1.365855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.165914"
                                 y3="-4.351482"
                                 z3="-1.181513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.775274"
                                 y3="-2.821689"
                                 z3="-2.020271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.359216"
                                 y3="-2.881449"
                                 z3="2.320248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.286574"
                                 y3="-4.408047"
                                 z3="1.390469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.712835"
                                 y3="-3.35694"
                                 z3="1.246218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.50678"
                                 y3="-0.175358"
                                 z3="2.495051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.458358"
                                 y3="1.332447"
                                 z3="2.610783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.720807"
                                 y3="1.33082"
                                 z3="3.047848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.968136"
                                 y3="1.005351"
                                 z3="-1.143899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.187367"
                                 y3="1.14068"
                                 z3="0.161994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.262309"
                                 y3="-0.373168"
                                 z3="-0.046135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.810769"
                                 y3="-1.290075"
                                 z3="-0.595614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.159577"
                                 y3="-1.184323"
                                 z3="-0.796114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.128544"
                                 y3="2.12463"
                                 z3="1.163997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.336024"
                                 y3="0.043101"
                                 z3="-0.608131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.294613"
                                 y3="3.349013"
                                 z3="1.342822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.408611"
                                 y3="2.315708"
                                 z3="0.462963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H24Br2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.03209999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24Br2O/c1-13(2)16-10-11-17(18(12-16)14(3)4)21(24)20(23)19(22)15-8-6-5-7-9-15/h5-14,19-20H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,13,14,24,22,23,20,21,10,11,9,8,5,19,6,7,4,18,15,12,2,1,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:48BrBrO1C3CC3C3CC3C3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s4s6;s6;s7s10;s3s7;s5;s5;s1s12;s8;s8;s2s15;s18;s19;s19;s20;s21;s22s23;s5;s8;s9;s10;s11;s15;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 4.803824 0.000000 3.443161 3.556126 0.000000 5.167349 4.688898 3.018328 0.000000 5.898187 4.693598 2.916697 1.533841 0.000000 6.137500 6.406582 5.184661 2.493070 3.875782 0.000000 3.799783 4.072847 2.435287 1.440243 2.616064 2.863667 0.000000 7.537521 7.801689 6.691136 3.889858 5.106485 1.529545 4.393191 0.000000 6.148164 5.821477 4.403264 1.415703 2.545030 1.416338 2.443088 2.567881 0.000000 5.048953 5.960123 4.855530 2.862098 4.394773 1.417571 2.468625 2.561792 2.429647 0.000000 3.756014 4.838422 3.642865 2.471643 3.903931 2.447229 1.425423 3.851947 2.791801 1.404161 0.000000 2.900196 3.258037 1.265768 2.565915 3.074009 4.352580 1.490335 5.881938 3.831924 3.811215 2.507112 0.000000 6.248888 5.878558 3.246250 2.528526 1.555877 4.579015 3.459846 5.694810 3.315748 5.130201 4.677472 3.757227 0.000000 7.318066 5.310332 4.337828 2.577103 1.549427 4.352786 3.844923 5.277980 2.977484 5.179854 4.969221 4.437540 2.554413 0.000000 2.065428 2.862935 2.420040 3.904998 4.527760 5.244427 2.611702 6.730238 5.018039 4.368072 2.981982 1.553884 5.304293 5.759024 0.000000 8.549363 7.982830 7.423690 4.484183 5.484967 2.548428 5.171076 1.552910 3.160263 3.625240 4.794555 6.628148 6.299337 5.233462 7.441313 0.000000 8.263698 8.856625 7.218448 4.469453 5.460330 2.548747 5.164596 1.552722 3.151921 3.636215 4.806441 6.606567 5.648157 5.621523 7.646967 2.556841 0.000000 2.923356 2.108311 2.842049 4.904343 5.142341 6.548834 3.836007 8.042701 6.140684 5.787892 4.429235 2.553610 5.944285 6.238661 1.525682 8.601991 8.976037 0.000000 3.337358 2.953541 4.284524 6.310621 6.630345 7.726275 5.148578 9.175711 7.473132 6.810166 5.480202 3.948620 7.436997 7.682317 2.606996 9.723731 10.195532 1.500775 0.000000 4.155648 3.853450 4.997969 7.400936 7.525072 8.998818 6.304279 10.477187 8.647928 8.118750 6.754699 4.964855 8.184877 8.584925 3.793707 11.045555 11.425666 2.511984 1.418435 0.000000 3.713974 3.590290 5.268083 6.807829 7.370534 7.816161 5.562753 9.164699 7.794425 6.765183 5.559123 4.636300 8.303911 8.357198 3.126159 9.669594 10.316351 2.557386 1.419873 2.446406 0.000000 5.089942 5.007229 6.383400 8.713284 8.905489 10.164202 7.559825 11.608375 9.912961 9.195111 7.863997 6.276142 9.586466 9.942094 4.982833 12.166838 12.614935 3.817734 2.457982 1.411776 2.826290 0.000000 4.734534 4.803420 6.594303 8.212205 8.772037 9.130555 6.950338 10.435983 9.174585 8.022192 6.861402 6.016552 9.685468 9.742618 4.492245 10.929503 11.616823 3.844282 2.455001 2.822385 1.409065 2.447511 0.000000 5.339328 5.405207 7.074520 9.072827 9.462322 10.225864 7.841159 11.592804 10.150232 9.155525 7.913017 6.723775 10.265582 10.465536 5.268307 12.117294 12.705075 4.340089 2.839793 2.446740 2.448835 1.413498 1.415939 0.000000 5.471251 3.811618 2.256298 2.153576 1.103620 4.623735 2.708320 5.964401 3.412006 4.885017 4.111527 2.627033 2.149297 2.157775 3.961864 6.319902 6.452789 4.304475 5.790875 6.593571 6.644829 7.983633 8.022729 8.616464 0.000000 7.569318 8.224567 7.222745 4.634955 5.981670 2.142077 4.845968 1.108549 3.448622 2.591768 3.993722 6.295548 6.578215 6.273111 6.944155 2.163535 2.163480 8.325212 9.333846 10.671308 9.175526 11.718883 10.372296 11.586665 6.759707 0.000000 7.170224 6.495870 5.109471 2.160014 2.706529 2.165136 3.432933 2.754985 1.095409 3.419084 3.887093 4.718624 3.326731 2.628509 5.986196 3.011408 3.007186 7.004154 8.379232 9.512248 8.755798 10.807297 10.144517 11.094459 3.722680 3.810908 0.000000 5.410805 6.713986 5.779555 3.958297 5.490920 2.180492 3.457739 2.766738 3.428141 1.096276 2.170293 4.676562 6.184865 6.240428 4.985158 3.859319 3.871143 6.436485 7.293565 8.629491 7.061882 9.598885 8.215521 9.418141 5.963581 2.330688 4.330065 0.000000 3.012896 4.885810 3.898645 3.465846 4.796858 3.430342 2.186637 4.716468 3.886622 2.155763 1.095273 2.705947 5.512953 5.940514 2.622654 5.687011 5.687689 4.121319 4.941042 6.222856 4.870026 7.220325 6.090337 7.166333 4.832463 4.657196 4.981970 2.477123 0.000000 2.562682 3.031947 3.335218 4.049838 4.920001 4.929862 2.727965 6.330222 4.937595 3.923649 2.658692 2.232563 5.875203 6.003700 1.098181 6.964642 7.413020 2.198757 2.913422 4.277210 2.925183 5.297187 4.276825 5.299834 4.484339 6.428191 5.949962 4.397202 2.161077 0.000000 6.876418 6.784897 4.172167 2.798535 2.207674 4.298316 3.894258 5.185843 3.105384 5.059350 4.894520 4.500233 1.106630 2.849946 6.049394 5.833102 4.885126 6.850730 8.334118 9.151541 9.110178 10.540762 10.502072 11.156133 3.083448 6.110980 2.894738 6.058309 5.810203 6.513015 0.000000 6.983866 6.210570 3.752527 3.490828 2.195845 5.609378 4.410940 6.672701 4.285398 6.199825 5.701998 4.491714 1.105738 2.760249 5.989426 7.150089 6.574064 6.401394 7.884486 8.494227 8.864780 9.905608 10.222347 10.694427 2.493214 7.601027 4.143415 7.265991 6.506516 6.641975 1.792170 0.000000 5.465715 5.821049 2.671869 2.777580 2.202117 4.798125 3.268172 6.022579 3.729951 5.079368 4.443239 3.308047 1.102768 3.515307 4.816104 6.832941 5.986160 5.499179 6.949761 7.635801 7.859569 9.020952 9.208600 9.731033 2.475719 6.781444 3.999033 6.082800 5.122298 5.504584 1.796863 1.787842 0.000000 7.413372 4.889328 4.671776 2.802660 2.210036 4.300855 3.910950 5.187897 3.090672 5.069627 4.900060 4.552513 3.527274 1.105362 5.672351 4.910236 5.796468 6.102046 7.462925 8.441584 8.007009 9.743162 9.365398 10.159875 2.566185 6.126627 2.844719 6.078076 5.842022 5.750465 3.843342 3.802723 4.380031 0.000000 7.877542 5.547534 4.652734 3.514209 2.180873 5.445930 4.674445 6.364327 4.056647 6.231427 5.907336 4.999825 2.821488 1.105440 6.302994 6.278061 6.624415 6.561250 7.995683 8.754796 8.796891 10.121555 10.154534 10.758988 2.429793 7.371229 3.672024 7.304303 6.822962 6.665884 3.260558 2.575433 3.796197 1.788929 0.000000 7.984662 6.339296 5.137035 2.946096 2.220802 4.194423 4.359593 4.849221 2.860897 5.259582 5.316757 5.179522 2.791072 1.106144 6.555763 4.751377 4.966415 7.184062 8.635046 9.580149 9.254253 10.938581 10.650872 11.426464 3.097003 5.917522 2.136893 6.270232 6.362693 6.743112 2.641068 3.045646 3.835439 1.792183 1.777598 0.000000 8.781553 7.812233 7.216479 4.215919 4.943815 2.842588 5.163910 2.207156 2.927560 4.112672 5.092617 6.569055 5.749071 4.447297 7.531827 1.105747 2.831661 8.584826 9.798092 11.064640 9.878438 12.248793 11.185320 12.306601 5.826130 3.096372 2.438478 4.583682 6.085118 7.170699 5.266472 6.489879 6.427702 4.154594 5.431895 3.860089 0.000000 9.525955 9.064257 8.498615 5.548620 6.515941 3.505441 6.233738 2.197057 4.187650 4.516765 5.774834 7.702714 7.239649 6.190718 8.495908 1.105636 2.788137 9.681534 10.775769 12.111335 10.667047 13.210379 11.896887 13.115493 7.386815 2.498912 3.937494 4.566798 6.616270 7.986534 6.676353 8.069303 7.786835 5.885941 7.200432 5.602703 1.786721 0.000000 8.335609 7.473101 7.384292 4.595455 5.654273 2.795924 5.094749 2.208905 3.460694 3.562413 4.635027 6.484487 6.681573 5.408567 7.109779 1.104750 3.526201 8.205791 9.227844 10.581855 9.062003 11.638481 10.272555 11.501900 6.342696 2.520468 3.520819 3.728241 5.434287 6.511867 6.380496 7.530175 7.183685 4.883618 6.450348 5.122204 1.786592 1.791679 0.000000 7.826015 9.005088 7.027087 4.571253 5.613854 2.796492 5.083781 2.208421 3.448040 3.581451 4.656172 6.446962 5.595280 6.040333 7.474938 3.526011 1.104708 8.866670 10.063652 11.253107 10.212403 12.430064 11.493779 12.542812 6.568785 2.519789 3.515155 3.748860 5.435489 7.311886 4.826011 6.569168 5.744072 6.334970 7.020100 5.461559 3.853425 3.800651 4.385488 0.000000 9.270347 9.844147 8.319569 5.536595 6.494839 3.505912 6.228509 2.197265 4.181206 4.526115 5.785143 7.684261 6.679129 6.522208 8.677281 2.788073 1.105632 10.016254 11.204551 12.459974 11.258278 13.625400 12.533044 13.661954 7.500799 2.499666 3.933814 4.577573 6.617396 8.381614 5.863949 7.562000 7.053609 6.644293 7.504352 5.785888 3.162196 2.562186 3.801082 1.791701 0.000000 8.492089 8.736402 6.996297 4.199390 4.915159 2.842811 5.156871 2.207235 2.918076 4.122553 5.103984 6.546078 4.996043 4.914993 7.742695 2.832262 1.105735 8.973805 10.284286 11.458558 10.536411 12.710982 11.883407 12.907856 5.975407 3.096479 2.433078 4.593895 6.085485 7.623440 4.143670 5.822072 5.479595 5.208203 5.843847 4.131935 2.658492 3.163348 3.853898 1.786600 1.786277 0.000000 3.215882 2.565562 2.413278 5.004379 4.966561 6.932591 4.094756 8.456207 6.349740 6.299248 4.927338 2.647618 5.554011 6.119839 2.159777 9.058926 9.242523 1.100993 2.185232 2.634868 3.482433 4.043284 4.637559 4.864300 4.038934 8.833180 7.134204 7.041208 4.736407 3.090927 6.538035 5.872212 5.040564 6.145199 6.296759 7.086726 8.942954 10.152602 8.767471 9.090587 10.317231 9.135830 0.000000 4.421433 3.991806 4.697000 7.355923 7.279376 9.181453 6.378058 10.693304 8.682726 8.412707 7.023005 4.942975 7.799328 8.349333 4.052191 11.279775 11.535564 2.702520 2.177799 1.096615 3.439445 2.178155 3.918997 3.440626 6.294713 10.980079 9.481543 9.023875 6.604795 4.750913 8.814095 7.990134 7.229916 8.314096 8.403493 9.360079 11.208075 12.365981 10.896053 11.346437 12.600422 11.475187 2.359721 0.000000 3.677353 3.530032 5.208978 6.268366 7.003598 7.010205 5.019071 8.290732 7.115220 5.928375 4.828735 4.354295 8.032566 7.936202 2.882806 8.760298 9.511305 2.787646 2.185607 3.442993 1.096079 3.922266 2.169955 3.438535 6.399556 8.246975 8.094733 6.156113 4.135877 2.312827 8.751000 8.687505 7.658529 7.517530 8.488266 8.766918 9.034959 9.727766 8.111186 9.451390 10.411061 9.792423 3.854533 4.349287 0.000000 5.905696 5.837093 7.074081 9.572817 9.656046 11.132518 8.459934 12.597058 10.819419 10.190557 8.837505 7.112658 10.248552 10.692629 5.910884 13.169122 13.557745 4.686861 3.447990 2.175561 3.921603 1.095317 3.441828 2.179933 8.693754 12.735420 11.687625 10.620328 8.210964 6.316583 11.235597 10.484654 9.654891 10.541636 10.788953 11.707954 13.214201 14.223530 12.664580 13.349669 14.585152 13.616306 4.717568 2.505760 5.017578 0.000000 5.359154 5.525906 7.413281 8.754265 9.439902 9.411561 7.477819 10.623416 9.596625 8.248654 7.206523 6.706020 10.416289 10.364284 5.168960 11.078551 11.872075 4.727825 3.445980 3.917809 2.173157 3.440298 1.095429 2.180248 8.760525 10.460796 10.583442 8.311524 6.383973 4.751742 11.174945 11.014960 9.968513 9.917415 10.846595 11.230016 11.420110 11.991939 10.358033 11.769709 12.730707 12.220732 5.607865 5.014420 2.494583 4.347715 0.000000 6.286052 6.437093 8.160113 10.149649 10.555986 11.232868 8.904039 12.571918 11.204061 10.127483 8.915492 7.806645 11.358356 11.546687 6.336250 13.087834 13.707065 5.435649 3.935391 3.440260 3.440980 2.180221 2.181948 1.095599 9.708882 12.518915 12.156858 10.329157 8.127071 6.320940 12.246973 11.782498 10.812171 11.219197 11.834938 12.509156 13.309475 14.066726 12.440837 13.536485 14.646291 13.942141 5.938216 4.346682 4.341305 2.513414 2.512142 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2726276 0.0890094 0.0813318</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= 274 275 276 277 277 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18145 NPrTT= 89799 LenC2= 15155 LenP2D= 46417.</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= 290 RedAO= T EigKep= 4.35D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 274 275 276 276 276 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">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">-914.915766316296</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.992127156847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076360840551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.268641111422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.276513954575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.568195982156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.700445129266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.163458662757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.595262680601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.385556150763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222097488006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.391355046473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005798895711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.392235130274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000880083800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.392399488265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164357991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.392403543943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004055679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.392403980372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000436429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.392404056384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.392404063711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.392404064265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.392404064293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.392404064346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-915.392404064</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.939614231690e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.943601433315e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.220574371330e+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">Keep J ints in memory in canonical form, NReq=902825476.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274426 IEndB=      274426 NGot=   939524096 MDV=    49019561</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019561 LenY=    48935020</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">-3.55890019e-01 8.07635043e-01 8.31252764e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006843502 0.015254159 -0.016518317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005821896 -0.012664864 0.013348362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012108879 -0.060728737 -0.050369399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000854851 -0.011509989 -0.000958512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012238927 -0.002362576 -0.003927706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008815030 0.011721314 0.001482150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001428880 0.000526624 -0.003403332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000205910 0.007529961 -0.001688758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001054358 -0.003257976 0.000733532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002001287 0.002754816 -0.000533479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009111776 0.009008612 -0.001473633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010830008 0.054485440 0.042316593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000463100 -0.004129563 -0.006139079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002128868 -0.002482102 0.004300127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009600324 -0.002383717 0.020530740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001444537 0.002486063 0.005303663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005210198 0.000352217 -0.003523013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011861813 -0.000924006 -0.019508361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002149732 -0.006411753 -0.002512264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000818334 -0.003927056 -0.003809334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004426679 0.003034777 0.002501614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009050173 -0.000647077 -0.005866997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002216296 0.005611067 0.008235458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009043383 0.005003427 0.002592092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012149011 0.002997568 0.005077026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002260969 -0.007782877 0.000733839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002010017 -0.002456746 0.001757893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002360003 0.004658142 -0.000577461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002278118 0.001476236 -0.001193072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002966231 -0.004809376 -0.007629178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006772273 0.001151610 0.003458961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002033145 -0.006270490 0.001374399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000134504 0.001455786 -0.004470275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003203893 0.003320368 0.002659327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001890099 -0.006447677 0.000162659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007237942 0.000525105 0.002455638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000274979 -0.006679507 0.000565158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006328502 0.002442000 0.001844659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004481937 0.002910783 0.002635075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000626879 0.000946034 -0.005600215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006076115 0.002601794 0.002588015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001030630 -0.006303937 0.002055363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004389517 0.008592175 0.008736081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000991624 -0.002849140 -0.003325461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003485692 -0.000195675 0.002650473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003746559 -0.000316076 -0.002192686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000062713 0.002538701 0.003690031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003948400 0.002156136 0.001431601</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060728737</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010471026</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">-915.412562911073</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.412578041786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015130712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.412578021000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000020785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.412578083619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.412578101407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.412578104211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.412578104471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.412578104455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-915.412578104</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">8.928166386117e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.861377981278e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.180179474112e+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">Keep J ints in memory in canonical form, NReq=902825476.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274426 IEndB=      274426 NGot=   939524096 MDV=    49019561</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019561 LenY=    48935020</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="290">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="290">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="290">-18.766220 -10.005818 -9.981485 -9.978008 -9.933484 -9.928232 -9.927756 -9.925765 -9.920991 -9.919161 -9.918811 -9.918658 -9.918013 -9.917577 -9.917146 -9.913044 -9.907738 -9.902684 -9.891338 -9.891150 -9.881461 -9.874742 -0.963542 -0.803883 -0.796523 -0.774481 -0.743437 -0.737293 -0.722666 -0.696748 -0.688703 -0.686927 -0.667876 -0.663366 -0.620909 -0.610860 -0.607968 -0.579717 -0.567058 -0.558754 -0.534032 -0.523549 -0.507679 -0.495370 -0.482246 -0.460321 -0.435627 -0.427547 -0.420526 -0.419970 -0.408326 -0.401289 -0.400389 -0.392134 -0.388303 -0.384170 -0.380926 -0.377267 -0.373125 -0.363940 -0.361142 -0.354822 -0.350495 -0.345197 -0.338955 -0.330433 -0.327277 -0.322283 -0.316626 -0.314488 -0.307561 -0.303881 -0.302014 -0.295441 -0.290807 -0.283237 -0.278671 -0.256315 -0.253759 -0.250340 -0.245133 -0.236494 -0.231035 -0.227201 -0.226429 -0.214342 -0.117275 -0.095686 -0.058984 -0.048198 -0.046382 -0.025019 -0.000865 0.026270 0.041346 0.046828 0.057185 0.059254 0.062958 0.075335 0.082308 0.090575 0.093684 0.099211 0.102925 0.103305 0.108174 0.116512 0.117535 0.124739 0.128392 0.129029 0.134310 0.136232 0.141917 0.148462 0.150027 0.152321 0.158483 0.162979 0.170265 0.171780 0.175337 0.179676 0.183432 0.185019 0.187958 0.194410 0.199677 0.201107 0.208411 0.212665 0.214768 0.221096 0.225656 0.226829 0.232250 0.238089 0.250907 0.261686 0.262462 0.268839 0.274112 0.276367 0.278591 0.280811 0.286234 0.294725 0.301617 0.307893 0.312410 0.322596 0.326205 0.330784 0.331381 0.334692 0.339426 0.341713 0.348984 0.353007 0.358344 0.359346 0.364174 0.369483 0.370747 0.377746 0.381236 0.386800 0.388572 0.389930 0.396983 0.401044 0.403307 0.408199 0.412847 0.416663 0.420133 0.422801 0.425304 0.430707 0.434442 0.440679 0.442690 0.453827 0.458604 0.461125 0.475330 0.479256 0.483253 0.491468 0.497365 0.508249 0.511272 0.520934 0.529077 0.533293 0.546940 0.551020 0.562517 0.582848 0.586454 0.590169 0.599490 0.615596 0.619487 0.625590 0.631307 0.635945 0.652421 0.655460 0.674264 0.698502 0.714443 0.720539 0.757133 0.773355 0.792540 0.827789 0.853590 0.875531 0.879628 0.892608 0.905694 0.912785 0.916919 0.928987 0.943270 0.946155 0.950081 0.957500 0.970318 0.996019 1.016362 1.019360 1.031479 1.062411 1.069084 1.073063 1.084351 1.092932 1.096970 1.103050 1.108271 1.121680 1.124253 1.135938 1.138194 1.160698 1.169253 1.180672 1.191732 1.202486 1.215172 1.228528 1.251735 1.257899 1.284489 1.297791 1.315978 1.336632 1.353769 1.415690 1.416701 1.478248 1.504784 1.722496 6.231541 7.446436 22.301283 22.361970 22.498278 22.523489 22.543162 22.550173 22.569598 22.584897 22.613108 22.617457 22.619030 22.634143 22.647477 22.667468 22.676641 22.677295 22.694733 22.719842 22.744203 22.765334 22.809283 41.561444</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.928166386117D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9516.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-10T10:28:59.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">Br Br O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">0.077373 0.033872 -0.124752 0.422724 -0.254974 0.595413 0.189706 -0.256813 -0.607064 -0.538677 -0.346492 0.111374 -0.721698 -0.718660 -0.628765 -0.706851 -0.706046 -0.743672 0.606998 -0.419433 -0.328453 -0.225115 -0.243628 -0.239803 0.253090 0.209923 0.248956 0.250262 0.247275 0.344752 0.208551 0.223005 0.241469 0.234928 0.225814 0.209693 0.215343 0.219820 0.230562 0.232786 0.219410 0.215073 0.353570 0.240755 0.245635 0.234169 0.232718 0.235878</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="290">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="290">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                        <matrix cols="290"
                                dataType="xsd:double"
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                               delimiter="|"
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                               size="290">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|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|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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               </property>
               <property>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">Br Br O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">0.035420 -0.027917 -0.193343 0.372077 -0.221718 0.586141 0.205226 -0.258644 -0.570275 -0.531850 -0.346445 0.176664 -0.699405 -0.718411 -0.632153 -0.689852 -0.691298 -0.658950 0.585334 -0.399317 -0.309662 -0.226054 -0.238932 -0.232952 0.257554 0.213634 0.232778 0.243412 0.251966 0.333397 0.203075 0.214612 0.255394 0.226909 0.223999 0.197707 0.214319 0.216111 0.228389 0.229616 0.215922 0.213784 0.355513 0.236210 0.226856 0.232176 0.229953 0.233030</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.85559042e-01 9.88396344e-01 5.27608501e-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">-1.4883 2.5123 1.3410</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2133</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.3934 -5.0856 3.5295</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.0990 -2.5994 -18.4996 3.3934 -5.0856 3.5295</array>
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                  </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">-915.4125781</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.515E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.902E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.6865756,-1.9325757,-13.7539999,2.5229405,-3.7810275,2.6241156</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H24Br2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.585559 0.9883963 0.5276085</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="1.78461366"
                        y3="1.32326226"
                        z3="-2.16385283">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001603 -0.000005734 0.000002026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000006533 -0.000003128 0.000005844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002822 -0.000005170 0.000001991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000018443 0.000023549 -0.000003059</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000014388 0.000009471 -0.000004656</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.6" size="3">-0.000021149 0.000010614 -0.000000516</array>
                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.8" size="3">0.000008951 -0.000011137 0.000004075</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
                  </atom>
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                        id="a24"
                        x3="6.45801991"
                        y3="1.77765505"
                        z3="0.37804214"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.82335146"
                        y3="-2.82802974"
                        z3="0.26511452"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.10596941"
                        y3="2.37587761"
                        z3="0.78681598"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.1863247"
                        y3="-1.32239034"
                        z3="0.79596691"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.9053884"
                        y3="2.75844337"
                        z3="0.12108683"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.6521348"
                        y3="1.93997402"
                        z3="-0.50268935"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.19257782"
                        y3="1.17718105"
                        z3="0.32522186"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.42685895"
                        y3="-3.09135878"
                        z3="-1.36585451"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.16591395"
                        y3="-4.3514821"
                        z3="-1.18151348"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.77527357"
                        y3="-2.8216893"
                        z3="-2.02027142"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.35921558"
                        y3="-2.88144917"
                        z3="2.32024844"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.28657358"
                        y3="-4.40804668"
                        z3="1.39046909"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.71283514"
                        y3="-3.35694005"
                        z3="1.24621826"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.5067802"
                        y3="-0.1753582"
                        z3="2.49505136"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.45835816"
                        y3="1.33244709"
                        z3="2.61078335"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.72080704"
                        y3="1.33082006"
                        z3="3.04784778"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.96813641"
                        y3="1.00535086"
                        z3="-1.14389931"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.18736687"
                        y3="1.14067997"
                        z3="0.16199392"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.26230927"
                        y3="-0.37316825"
                        z3="-0.04613467"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.8107692"
                        y3="-1.29007478"
                        z3="-0.59561369"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.15957688"
                        y3="-1.18432278"
                        z3="-0.79611372"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.12854414"
                        y3="2.12463038"
                        z3="1.16399704"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.33602439"
                        y3="0.04310136"
                        z3="-0.60813123"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.29461303"
                        y3="3.34901276"
                        z3="1.34282183"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.40861106"
                        y3="2.31570811"
                        z3="0.46296262"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.03209999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H24Br2O/c1-13(2)16-10-11-17(18(12-16)14(3)4)21(24)20(23)19(22)15-8-6-5-7-9-15/h5-14,19-20H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,13,14,24,22,23,20,21,10,11,9,8,5,19,6,7,4,18,15,12,2,1,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:48BrBrO1C3CC3C3CC3C3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s4s6;s6;s7s10;s3s7;s5;s5;s1s12;s8;s8;s2s15;s18;s19;s19;s20;s21;s22s23;s5;s8;s9;s10;s11;s15;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s20;s21;s22;s23;s24;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000237151</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H24Br2O)]</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="1.78461"
                        y3="1.32326"
                        z3="-2.16385"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="2.21427"
                        y3="-1.20496"
                        z3="1.89819"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.50897"
                        y3="-1.71967"
                        z3="-1.17965"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.13519"
                        y3="-1.1241"
                        z3="0.14851"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.90683"
                        y3="-2.64069"
                        z3="0.17045"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.7174"
                        y3="0.7704"
                        z3="0.49907"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.11192"
                        y3="-0.1785"
                        z3="-0.21626"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.11304"
                        y3="1.27085"
                        z3="0.87487"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.40627"
                        y3="-0.61134"
                        z3="0.50297"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.69391"
                        y3="1.68292"
                        z3="0.1395"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.41389"
                        y3="1.21445"
                        z3="-0.1978"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.25316"
                        y3="-0.60667"
                        z3="-0.63378"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.34809"
                        y3="-3.26087"
                        z3="-1.18654"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.61183"
                        y3="-3.35222"
                        z3="1.35258"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.43863"
                        y3="0.3623"
                        z3="-0.36863"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.46767"
                        y3="0.91951"
                        z3="2.34536"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.19475"
                        y3="0.72926"
                        z3="-0.09853"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.71124"
                        y3="-0.38351"
                        z3="0.02117"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.99181"
                        y3="0.38708"
                        z3="0.15774"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.19133"
                        y3="-0.19258"
                        z3="-0.32921"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.04231"
                        y3="1.66969"
                        z3="0.76469"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.41746"
                        y3="0.49917"
                        z3="-0.22347"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.26596"
                        y3="2.35996"
                        z3="0.87281"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.45802"
                        y3="1.77766"
                        z3="0.37804"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.82335"
                        y3="-2.82803"
                        z3="0.26512"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.10597"
                        y3="2.37588"
                        z3="0.78682"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.18633"
                        y3="-1.32239"
                        z3="0.79597"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.90539"
                        y3="2.75844"
                        z3="0.12109"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.65214"
                        y3="1.93997"
                        z3="-0.50269"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.19258"
                        y3="1.17718"
                        z3="0.32522"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.42686"
                        y3="-3.09136"
                        z3="-1.36586"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.16591"
                        y3="-4.35148"
                        z3="-1.18151"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.77527"
                        y3="-2.82169"
                        z3="-2.02027"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.35922"
                        y3="-2.88145"
                        z3="2.32025"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.28657"
                        y3="-4.40805"
                        z3="1.39047"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.71284"
                        y3="-3.35694"
                        z3="1.24622"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.50678"
                        y3="-0.17536"
                        z3="2.49505"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.45836"
                        y3="1.33245"
                        z3="2.61078"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.72081"
                        y3="1.33082"
                        z3="3.04785"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.96814"
                        y3="1.00535"
                        z3="-1.1439"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.18737"
                        y3="1.14068"
                        z3="0.16199"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.26231"
                        y3="-0.37317"
                        z3="-0.04614"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.81077"
                        y3="-1.29008"
                        z3="-0.59561"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.15958"
                        y3="-1.18432"
                        z3="-0.79611"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.12854"
                        y3="2.12463"
                        z3="1.1640"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.33602"
                        y3="0.0431"
                        z3="-0.60813"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.29461"
                        y3="3.34901"
                        z3="1.34282"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.40861"
                        y3="2.31571"
                        z3="0.46296"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <formula concise="C21H24Br2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.03209999999973</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/C21H24Br2O/c1-13(2)16-10-11-17(18(12-16)14(3)4)21(24)20(23)19(22)15-8-6-5-7-9-15/h5-14,19-20H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,13,14,24,22,23,20,21,10,11,9,8,5,19,6,7,4,18,15,12,2,1,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:48BrBrO1C3CC3C3CC3C3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s4s6;s6;s7s10;s3s7;s5;s5;s1s12;s8;s8;s2s15;s18;s19;s19;s20;s21;s22s23;s5;s8;s9;s10;s11;s15;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s20;s21;s22;s23;s24;/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-30727.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=000237151-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">000237151</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000287 0.000071 0.085601 0.024752</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.700386e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1872.9692582425</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">662</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="1.784614"
                                 y3="1.323262"
                                 z3="-2.163853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="2.214272"
                                 y3="-1.204964"
                                 z3="1.89819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.508973"
                                 y3="-1.719669"
                                 z3="-1.179645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.135193"
                                 y3="-1.124103"
                                 z3="0.14851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.906827"
                                 y3="-2.64069"
                                 z3="0.170448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.717396"
                                 y3="0.770399"
                                 z3="0.499066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.111923"
                                 y3="-0.178501"
                                 z3="-0.216257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.11304"
                                 y3="1.270854"
                                 z3="0.874873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.406275"
                                 y3="-0.611339"
                                 z3="0.502965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.693906"
                                 y3="1.682917"
                                 z3="0.1395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.413894"
                                 y3="1.214447"
                                 z3="-0.197804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.253155"
                                 y3="-0.606673"
                                 z3="-0.633781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.348089"
                                 y3="-3.260866"
                                 z3="-1.186542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.611827"
                                 y3="-3.352219"
                                 z3="1.352576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.438627"
                                 y3="0.362299"
                                 z3="-0.368628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.46767"
                                 y3="0.919511"
                                 z3="2.345358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.194754"
                                 y3="0.729257"
                                 z3="-0.09853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.711237"
                                 y3="-0.38351"
                                 z3="0.021167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.991812"
                                 y3="0.387076"
                                 z3="0.15774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.191328"
                                 y3="-0.19258"
                                 z3="-0.329207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.042313"
                                 y3="1.66969"
                                 z3="0.764693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.417464"
                                 y3="0.499173"
                                 z3="-0.223469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.265958"
                                 y3="2.359957"
                                 z3="0.87281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.45802"
                                 y3="1.777655"
                                 z3="0.378042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.823351"
                                 y3="-2.82803"
                                 z3="0.265115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.105969"
                                 y3="2.375878"
                                 z3="0.786816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.186325"
                                 y3="-1.32239"
                                 z3="0.795967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.905388"
                                 y3="2.758443"
                                 z3="0.121087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.652135"
                                 y3="1.939974"
                                 z3="-0.502689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.192578"
                                 y3="1.177181"
                                 z3="0.325222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.426859"
                                 y3="-3.091359"
                                 z3="-1.365855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.165914"
                                 y3="-4.351482"
                                 z3="-1.181513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.775274"
                                 y3="-2.821689"
                                 z3="-2.020271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.359216"
                                 y3="-2.881449"
                                 z3="2.320248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.286574"
                                 y3="-4.408047"
                                 z3="1.390469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.712835"
                                 y3="-3.35694"
                                 z3="1.246218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.50678"
                                 y3="-0.175358"
                                 z3="2.495051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.458358"
                                 y3="1.332447"
                                 z3="2.610783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.720807"
                                 y3="1.33082"
                                 z3="3.047848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.968136"
                                 y3="1.005351"
                                 z3="-1.143899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.187367"
                                 y3="1.14068"
                                 z3="0.161994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.262309"
                                 y3="-0.373168"
                                 z3="-0.046135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.810769"
                                 y3="-1.290075"
                                 z3="-0.595614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.159577"
                                 y3="-1.184323"
                                 z3="-0.796114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.128544"
                                 y3="2.12463"
                                 z3="1.163997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.336024"
                                 y3="0.043101"
                                 z3="-0.608131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.294613"
                                 y3="3.349013"
                                 z3="1.342822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.408611"
                                 y3="2.315708"
                                 z3="0.462963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H24Br2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.03209999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24Br2O/c1-13(2)16-10-11-17(18(12-16)14(3)4)21(24)20(23)19(22)15-8-6-5-7-9-15/h5-14,19-20H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,13,14,24,22,23,20,21,10,11,9,8,5,19,6,7,4,18,15,12,2,1,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:48BrBrO1C3CC3C3CC3C3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s4s6;s6;s7s10;s3s7;s5;s5;s1s12;s8;s8;s2s15;s18;s19;s19;s20;s21;s22s23;s5;s8;s9;s10;s11;s15;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 4.803824 0.000000 3.443161 3.556126 0.000000 5.167350 4.688898 3.018329 0.000000 5.898187 4.693598 2.916697 1.533841 0.000000 6.137500 6.406582 5.184660 2.493069 3.875781 0.000000 3.799783 4.072847 2.435286 1.440243 2.616063 2.863667 0.000000 7.537522 7.801689 6.691136 3.889858 5.106485 1.529545 4.393192 0.000000 6.148165 5.821477 4.403265 1.415703 2.545030 1.416337 2.443088 2.567881 0.000000 5.048953 5.960122 4.855530 2.862098 4.394773 1.417571 2.468625 2.561792 2.429648 0.000000 3.756014 4.838422 3.642865 2.471644 3.903931 2.447229 1.425423 3.851947 2.791801 1.404161 0.000000 2.900196 3.258038 1.265769 2.565915 3.074009 4.352579 1.490334 5.881938 3.831924 3.811214 2.507111 0.000000 6.248888 5.878558 3.246250 2.528526 1.555877 4.579014 3.459846 5.694811 3.315748 5.130201 4.677473 3.757227 0.000000 7.318066 5.310332 4.337828 2.577102 1.549427 4.352785 3.844923 5.277980 2.977484 5.179854 4.969221 4.437540 2.554413 0.000000 2.065427 2.862936 2.420040 3.904998 4.527760 5.244427 2.611702 6.730238 5.018040 4.368072 2.981981 1.553884 5.304293 5.759025 0.000000 8.549364 7.982831 7.423690 4.484184 5.484967 2.548428 5.171077 1.552910 3.160263 3.625240 4.794555 6.628148 6.299338 5.233463 7.441313 0.000000 8.263699 8.856626 7.218449 4.469453 5.460331 2.548748 5.164596 1.552722 3.151921 3.636215 4.806442 6.606567 5.648158 5.621523 7.646968 2.556841 0.000000 2.923357 2.108311 2.842048 4.904343 5.142340 6.548833 3.836007 8.042701 6.140683 5.787892 4.429235 2.553610 5.944284 6.238661 1.525683 8.601991 8.976038 0.000000 3.337358 2.953541 4.284523 6.310621 6.630345 7.726275 5.148579 9.175711 7.473132 6.810166 5.480202 3.948620 7.436997 7.682318 2.606997 9.723732 10.195533 1.500776 0.000000 4.155647 3.853451 4.997969 7.400936 7.525072 8.998818 6.304279 10.477187 8.647927 8.118749 6.754698 4.964856 8.184877 8.584925 3.793707 11.045555 11.425667 2.511985 1.418435 0.000000 3.713973 3.590290 5.268083 6.807829 7.370534 7.816161 5.562753 9.164698 7.794425 6.765182 5.559122 4.636300 8.303911 8.357198 3.126159 9.669594 10.316352 2.557386 1.419874 2.446406 0.000000 5.089942 5.007229 6.383400 8.713285 8.905489 10.164202 7.559826 11.608375 9.912961 9.195111 7.863997 6.276142 9.586466 9.942094 4.982833 12.166839 12.614935 3.817734 2.457982 1.411776 2.826290 0.000000 4.734534 4.803421 6.594303 8.212206 8.772037 9.130555 6.950338 10.435983 9.174585 8.022192 6.861401 6.016552 9.685468 9.742619 4.492245 10.929504 11.616824 3.844282 2.455002 2.822385 1.409065 2.447511 0.000000 5.339328 5.405207 7.074519 9.072827 9.462322 10.225864 7.841159 11.592805 10.150232 9.155524 7.913017 6.723775 10.265582 10.465536 5.268307 12.117294 12.705076 4.340089 2.839793 2.446740 2.448836 1.413498 1.415939 0.000000 5.471251 3.811618 2.256298 2.153577 1.103621 4.623735 2.708320 5.964402 3.412006 4.885018 4.111527 2.627034 2.149298 2.157775 3.961865 6.319903 6.452790 4.304475 5.790875 6.593571 6.644829 7.983633 8.022729 8.616464 0.000000 7.569318 8.224567 7.222745 4.634955 5.981670 2.142078 4.845969 1.108550 3.448622 2.591768 3.993722 6.295547 6.578216 6.273111 6.944155 2.163535 2.163481 8.325212 9.333846 10.671308 9.175525 11.718882 10.372296 11.586665 6.759708 0.000000 7.170225 6.495870 5.109471 2.160014 2.706529 2.165135 3.432933 2.754985 1.095409 3.419084 3.887094 4.718624 3.326732 2.628510 5.986196 3.011408 3.007186 7.004154 8.379232 9.512248 8.755798 10.807298 10.144518 11.094459 3.722680 3.810907 0.000000 5.410805 6.713986 5.779555 3.958297 5.490920 2.180492 3.457739 2.766738 3.428141 1.096275 2.170292 4.676561 6.184865 6.240427 4.985157 3.859319 3.871144 6.436484 7.293565 8.629491 7.061881 9.598885 8.215520 9.418141 5.963581 2.330688 4.330065 0.000000 3.012896 4.885810 3.898644 3.465846 4.796858 3.430342 2.186638 4.716468 3.886621 2.155763 1.095272 2.705946 5.512953 5.940514 2.622654 5.687011 5.687689 4.121319 4.941043 6.222856 4.870026 7.220326 6.090337 7.166334 4.832463 4.657196 4.981970 2.477123 0.000000 2.562682 3.031947 3.335218 4.049839 4.920001 4.929862 2.727966 6.330222 4.937595 3.923649 2.658692 2.232563 5.875203 6.003700 1.098181 6.964643 7.413021 2.198757 2.913422 4.277210 2.925182 5.297187 4.276825 5.299834 4.484339 6.428191 5.949962 4.397202 2.161077 0.000000 6.876418 6.784898 4.172167 2.798535 2.207675 4.298316 3.894258 5.185843 3.105384 5.059350 4.894521 4.500233 1.106630 2.849946 6.049394 5.833103 4.885127 6.850730 8.334119 9.151541 9.110179 10.540762 10.502073 11.156133 3.083449 6.110981 2.894739 6.058309 5.810203 6.513016 0.000000 6.983866 6.210570 3.752528 3.490828 2.195845 5.609377 4.410939 6.672701 4.285397 6.199824 5.701998 4.491715 1.105738 2.760249 5.989426 7.150089 6.574064 6.401394 7.884486 8.494228 8.864779 9.905609 10.222347 10.694427 2.493214 7.601027 4.143415 7.265991 6.506516 6.641975 1.792170 0.000000 5.465715 5.821049 2.671869 2.777580 2.202116 4.798124 3.268171 6.022578 3.729951 5.079367 4.443239 3.308047 1.102768 3.515307 4.816105 6.832941 5.986160 5.499179 6.949762 7.635801 7.859569 9.020952 9.208600 9.731033 2.475719 6.781443 3.999032 6.082799 5.122297 5.504584 1.796863 1.787843 0.000000 7.413372 4.889328 4.671776 2.802659 2.210036 4.300855 3.910949 5.187897 3.090671 5.069627 4.900060 4.552513 3.527273 1.105362 5.672351 4.910236 5.796468 6.102046 7.462925 8.441584 8.007009 9.743162 9.365399 10.159875 2.566185 6.126627 2.844719 6.078075 5.842022 5.750465 3.843342 3.802722 4.380030 0.000000 7.877543 5.547534 4.652735 3.514209 2.180874 5.445930 4.674445 6.364328 4.056647 6.231427 5.907336 4.999826 2.821488 1.105440 6.302995 6.278062 6.624416 6.561250 7.995684 8.754797 8.796891 10.121555 10.154535 10.758989 2.429794 7.371229 3.672025 7.304303 6.822962 6.665885 3.260558 2.575432 3.796196 1.788929 0.000000 7.984662 6.339295 5.137035 2.946095 2.220802 4.194423 4.359593 4.849221 2.860897 5.259582 5.316757 5.179521 2.791072 1.106143 6.555763 4.751377 4.966415 7.184061 8.635046 9.580149 9.254253 10.938581 10.650872 11.426464 3.097003 5.917523 2.136893 6.270231 6.362693 6.743112 2.641068 3.045645 3.835438 1.792182 1.777598 0.000000 8.781553 7.812232 7.216479 4.215919 4.943815 2.842588 5.163910 2.207156 2.927560 4.112671 5.092616 6.569054 5.749071 4.447297 7.531827 1.105747 2.831660 8.584826 9.798092 11.064639 9.878437 12.248793 11.185319 12.306601 5.826130 3.096372 2.438477 4.583681 6.085117 7.170699 5.266472 6.489878 6.427701 4.154593 5.431895 3.860089 0.000000 9.525955 9.064257 8.498615 5.548620 6.515941 3.505441 6.233738 2.197057 4.187650 4.516765 5.774834 7.702713 7.239649 6.190717 8.495908 1.105635 2.788136 9.681534 10.775769 12.111335 10.667046 13.210379 11.896887 13.115493 7.386815 2.498912 3.937493 4.566798 6.616270 7.986534 6.676353 8.069302 7.786834 5.885940 7.200432 5.602703 1.786721 0.000000 8.335610 7.473101 7.384293 4.595455 5.654273 2.795925 5.094750 2.208905 3.460694 3.562413 4.635027 6.484487 6.681574 5.408567 7.109780 1.104750 3.526201 8.205791 9.227844 10.581856 9.062003 11.638481 10.272555 11.501900 6.342697 2.520469 3.520818 3.728241 5.434287 6.511868 6.380497 7.530175 7.183685 4.883618 6.450348 5.122204 1.786592 1.791679 0.000000 7.826015 9.005087 7.027087 4.571252 5.613854 2.796492 5.083781 2.208421 3.448040 3.581451 4.656172 6.446961 5.595281 6.040332 7.474938 3.526010 1.104708 8.866670 10.063652 11.253106 10.212402 12.430064 11.493778 12.542811 6.568786 2.519789 3.515154 3.748859 5.435489 7.311885 4.826011 6.569168 5.744071 6.334969 7.020100 5.461559 3.853424 3.800651 4.385488 0.000000 9.270348 9.844147 8.319570 5.536595 6.494839 3.505913 6.228510 2.197265 4.181207 4.526115 5.785144 7.684261 6.679129 6.522208 8.677281 2.788073 1.105632 10.016254 11.204552 12.459974 11.258277 13.625401 12.533044 13.661954 7.500799 2.499667 3.933814 4.577573 6.617396 8.381614 5.863949 7.562000 7.053609 6.644293 7.504352 5.785888 3.162196 2.562186 3.801082 1.791702 0.000000 8.492089 8.736401 6.996297 4.199390 4.915159 2.842811 5.156870 2.207234 2.918076 4.122553 5.103984 6.546077 4.996043 4.914993 7.742695 2.832262 1.105735 8.973804 10.284286 11.458558 10.536410 12.710982 11.883407 12.907856 5.975407 3.096479 2.433078 4.593895 6.085484 7.623439 4.143670 5.822072 5.479594 5.208203 5.843847 4.131935 2.658492 3.163348 3.853899 1.786600 1.786277 0.000000 3.215882 2.565563 2.413277 5.004379 4.966561 6.932591 4.094755 8.456207 6.349740 6.299248 4.927338 2.647619 5.554010 6.119839 2.159777 9.058926 9.242523 1.100993 2.185232 2.634868 3.482434 4.043284 4.637559 4.864300 4.038934 8.833180 7.134204 7.041208 4.736407 3.090928 6.538035 5.872211 5.040563 6.145199 6.296760 7.086726 8.942954 10.152602 8.767471 9.090587 10.317231 9.135830 0.000000 4.421433 3.991807 4.697000 7.355923 7.279376 9.181453 6.378058 10.693304 8.682726 8.412707 7.023005 4.942976 7.799328 8.349333 4.052191 11.279776 11.535564 2.702521 2.177799 1.096615 3.439446 2.178155 3.918998 3.440626 6.294713 10.980079 9.481544 9.023875 6.604796 4.750913 8.814095 7.990134 7.229916 8.314096 8.403494 9.360079 11.208075 12.365981 10.896053 11.346437 12.600422 11.475187 2.359721 0.000000 3.677353 3.530032 5.208977 6.268366 7.003597 7.010205 5.019071 8.290732 7.115220 5.928375 4.828735 4.354295 8.032566 7.936202 2.882806 8.760298 9.511305 2.787646 2.185607 3.442993 1.096078 3.922266 2.169956 3.438536 6.399555 8.246975 8.094733 6.156112 4.135876 2.312827 8.751000 8.687504 7.658529 7.517530 8.488266 8.766917 9.034958 9.727766 8.111186 9.451389 10.411061 9.792422 3.854533 4.349287 0.000000 5.905695 5.837093 7.074080 9.572817 9.656045 11.132517 8.459934 12.597058 10.819418 10.190557 8.837504 7.112658 10.248551 10.692629 5.910883 13.169122 13.557745 4.686861 3.447989 2.175561 3.921603 1.095317 3.441828 2.179933 8.693754 12.735420 11.687625 10.620328 8.210964 6.316582 11.235597 10.484653 9.654891 10.541635 10.788953 11.707953 13.214200 14.223530 12.664580 13.349668 14.585152 13.616306 4.717568 2.505759 5.017578 0.000000 5.359154 5.525906 7.413280 8.754266 9.439902 9.411561 7.477820 10.623416 9.596624 8.248654 7.206523 6.706020 10.416289 10.364285 5.168960 11.078551 11.872075 4.727825 3.445980 3.917809 2.173158 3.440298 1.095429 2.180248 8.760525 10.460795 10.583442 8.311524 6.383973 4.751742 11.174945 11.014960 9.968513 9.917415 10.846596 11.230016 11.420110 11.991939 10.358033 11.769709 12.730708 12.220732 5.607865 5.014421 2.494584 4.347716 0.000000 6.286052 6.437093 8.160112 10.149649 10.555986 11.232868 8.904039 12.571918 11.204060 10.127483 8.915491 7.806645 11.358355 11.546687 6.336250 13.087834 13.707065 5.435649 3.935390 3.440260 3.440980 2.180220 2.181947 1.095598 9.708882 12.518914 12.156858 10.329156 8.127071 6.320940 12.246973 11.782498 10.812171 11.219198 11.834938 12.509156 13.309475 14.066725 12.440837 13.536484 14.646291 13.942141 5.938216 4.346682 4.341305 2.513415 2.512142 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H24Br2O</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="1.643375"
                                 y3="-2.054154"
                                 z3="1.372818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="1.53091"
                                 y3="2.080222"
                                 z3="-1.070748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.027454"
                                 y3="0.909291"
                                 z3="1.903552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.664382"
                                 y3="0.649189"
                                 z3="0.458121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.611144"
                                 y3="2.024036"
                                 z3="1.136081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.040399"
                                 y3="-1.063364"
                                 z3="-0.720494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.519903"
                                 y3="-0.217624"
                                 z3="0.343654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.390955"
                                 y3="-1.512855"
                                 z3="-1.280373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.8887"
                                 y3="0.195209"
                                 z3="-0.088836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.899773"
                                 y3="-1.898646"
                                 z3="-0.824349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.662645"
                                 y3="-1.474691"
                                 z3="-0.313033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.188877"
                                 y3="0.145245"
                                 z3="0.907385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.034788"
                                 y3="1.894149"
                                 z3="2.627525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.46421"
                                 y3="3.098674"
                                 z3="0.41625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.080008"
                                 y3="-0.433874"
                                 z3="0.222471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.873664"
                                 y3="-0.578579"
                                 z3="-2.423024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.464579"
                                 y3="-1.619685"
                                 z3="-0.163743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.233256"
                                 y3="0.564968"
                                 z3="0.215989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.581946"
                                 y3="0.114161"
                                 z3="-0.263737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.735938"
                                 y3="0.557363"
                                 z3="0.431842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.739705"
                                 y3="-0.731804"
                                 z3="-1.393116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.023625"
                                 y3="0.154872"
                                 z3="0.015937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.024605"
                                 y3="-1.132223"
                                 z3="-1.810441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.171392"
                                 y3="-0.691222"
                                 z3="-1.106679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.56385"
                                 y3="2.372106"
                                 z3="1.135084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.253263"
                                 y3="-2.525073"
                                 z3="-1.710881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.760966"
                                 y3="0.854182"
                                 z3="-0.019344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.986466"
                                 y3="-2.881354"
                                 z3="-1.302461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.806139"
                                 y3="-2.154192"
                                 z3="-0.378586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.88531"
                                 y3="-0.86667"
                                 z3="-0.767873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.074184"
                                 y3="1.52378"
                                 z3="2.711861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.978036"
                                 y3="2.880253"
                                 z3="3.124552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.365278"
                                 y3="1.201156"
                                 z3="3.163822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.220411"
                                 y3="3.158169"
                                 z3="-0.660248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.263676"
                                 y3="4.087617"
                                 z3="0.867666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.549927"
                                 y3="2.912115"
                                 z3="0.516085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.0458"
                                 y3="0.448674"
                                 z3="-2.051814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.825726"
                                 y3="-0.949054"
                                 z3="-2.845818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.130039"
                                 y3="-0.523849"
                                 z3="-3.238192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.143714"
                                 y3="-2.310333"
                                 z3="0.636526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.418418"
                                 y3="-1.991313"
                                 z3="-0.581484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.659742"
                                 y3="-0.633833"
                                 z3="0.297405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.267495"
                                 y3="1.09472"
                                 z3="1.18055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.621043"
                                 y3="1.213518"
                                 z3="1.302947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.86037"
                                 y3="-1.068264"
                                 z3="-1.954323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.906674"
                                 y3="0.499626"
                                 z3="0.564653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.135934"
                                 y3="-1.784996"
                                 z3="-2.683056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.169718"
                                 y3="-1.003464"
                                 z3="-1.432541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H24Br2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.03209999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24Br2O/c1-13(2)16-10-11-17(18(12-16)14(3)4)21(24)20(23)19(22)15-8-6-5-7-9-15/h5-14,19-20H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,13,14,24,22,23,20,21,10,11,9,8,5,19,6,7,4,18,15,12,2,1,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:48BrBrO1C3CC3C3CC3C3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s4s6;s6;s7s10;s3s7;s5;s5;s1s12;s8;s8;s2s15;s18;s19;s19;s20;s21;s22s23;s5;s8;s9;s10;s11;s15;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2726276 0.0890094 0.0813318</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= 89799 LenC2= 15155 LenP2D= 46417.</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= 290 RedAO= T EigKep= 4.35D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 276 276 276 276 276 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">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">-914.963878618047</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.594413636924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.369464981123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.902950899289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.308537262365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.016444991673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113494092384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.363775610364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.347330618692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.403691697080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039916086715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.410967873844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007276176765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.412170186953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001202313109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.412547598270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000377411317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.412603693738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056095469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.412604969248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001275509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.412605793380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000824132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.412605850111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.412605862097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.412605863336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.412605863424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.412605863478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-915.412605863</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.928165483449e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.861377566701e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.180179154250e+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">Keep J ints in memory in canonical form, NReq=902825956.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274906 IEndB=      274906 NGot=   939524096 MDV=    49019081</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019081 LenY=    48934540</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523322 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="9">Keep J ints in memory in canonical form, NReq=902565317.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">145 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 6.76D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 145 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.61D+02 1.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 5.22D-01 5.93D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.59D-04 1.74D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 3.60D-08 1.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 3.92D-12 1.57D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.17D-15 3.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 677 with 147 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 277.93 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">365.823 -17.085 254.938 23.570 14.868 213.018</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">583.804 -44.127 512.540 78.656 50.695 413.574</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">PT6035.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-10T10:54:28.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-18.76622 -10.00582 -9.98149 -9.97801 -9.93348 -9.92823 -9.92777 -9.92577 -9.92101 -9.91916 -9.91880 -9.91866 -9.91802 -9.91758 -9.91714 -9.91305 -9.90775 -9.90269 -9.89134 -9.89115 -9.88147 -9.87474 -0.96355 -0.80388 -0.79653 -0.77448 -0.74344 -0.73730 -0.72267 -0.69675 -0.68871 -0.68692 -0.66788 -0.66337 -0.62091 -0.61086 -0.60797 -0.57972 -0.56706 -0.55875 -0.53403 -0.52355 -0.50768 -0.49537 -0.48225 -0.46032 -0.43563 -0.42755 -0.42053 -0.41997 -0.40833 -0.40129 -0.40039 -0.39213 -0.38830 -0.38417 -0.38093 -0.37727 -0.37313 -0.36394 -0.36114 -0.35482 -0.35050 -0.34520 -0.33895 -0.33043 -0.32728 -0.32228 -0.31663 -0.31449 -0.30756 -0.30388 -0.30202 -0.29545 -0.29081 -0.28324 -0.27868 -0.25633 -0.25376 -0.25035 -0.24513 -0.23649 -0.23104 -0.22719 -0.22642 -0.21434</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="204">-0.11728 -0.09569 -0.05898 -0.04820 -0.04638 -0.02502 -0.00086 0.02631 0.04142 0.04685 0.05724 0.05924 0.06306 0.07533 0.08230 0.09058 0.09367 0.09922 0.10293 0.10329 0.10817 0.11652 0.11753 0.12475 0.12840 0.12904 0.13432 0.13624 0.14192 0.14846 0.15003 0.15232 0.15849 0.16297 0.17027 0.17177 0.17534 0.17969 0.18343 0.18502 0.18796 0.19443 0.19969 0.20111 0.20841 0.21267 0.21476 0.22110 0.22566 0.22684 0.23226 0.23810 0.25090 0.26168 0.26246 0.26884 0.27411 0.27636 0.27860 0.28081 0.28622 0.29473 0.30165 0.30789 0.31243 0.32256 0.32619 0.33077 0.33138 0.33464 0.33942 0.34170 0.34897 0.35301 0.35831 0.35933 0.36418 0.36948 0.37072 0.37774 0.38122 0.38679 0.38857 0.38992 0.39700 0.40101 0.40326 0.40816 0.41286 0.41665 0.42012 0.42279 0.42526 0.43067 0.43440 0.44063 0.44268 0.45381 0.45859 0.46115 0.47533 0.47924 0.48324 0.49148 0.49734 0.50825 0.51125 0.52095 0.52905 0.53333 0.54693 0.55102 0.56251 0.58284 0.58647 0.59021 0.59947 0.61558 0.61950 0.62562 0.63131 0.63592 0.65241 0.65548 0.67426 0.69850 0.71446 0.72049 0.75714 0.77337 0.79250 0.82777 0.85360 0.87555 0.87963 0.89262 0.90570 0.91279 0.91692 0.92898 0.94327 0.94617 0.95008 0.95748 0.97031 0.99600 1.01637 1.01935 1.03150 1.06239 1.06908 1.07306 1.08434 1.09294 1.09696 1.10305 1.10827 1.12168 1.12426 1.13591 1.13819 1.16068 1.16926 1.18065 1.19173 1.20249 1.21515 1.22854 1.25173 1.25786 1.28448 1.29778 1.31598 1.33661 1.35377 1.41569 1.41669 1.47824 1.50475 1.72252 6.23156 7.44646 22.30128 22.36197 22.49828 22.52349 22.54317 22.55017 22.56960 22.58489 22.61310 22.61746 22.61903 22.63414 22.64748 22.66747 22.67664 22.67729 22.69473 22.71983 22.74419 22.76534 22.80927 41.56145</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">Br Br O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">0.035369 -0.027818 -0.193353 0.372320 -0.221890 0.586123 0.205024 -0.258898 -0.570401 -0.531678 -0.346277 0.176639 -0.699339 -0.718297 -0.631942 -0.689705 -0.691101 -0.659254 0.585393 -0.399368 -0.309709 -0.226056 -0.238976 -0.232945 0.257495 0.213663 0.232779 0.243363 0.251969 0.333392 0.203043 0.214598 0.255359 0.226881 0.223996 0.197702 0.214293 0.216109 0.228356 0.229593 0.215900 0.213741 0.355545 0.236240 0.226899 0.232200 0.229992 0.233029</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Br Br O 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="24">0.035369 -0.027818 -0.193353 0.372320 0.035605 0.586123 0.205024 -0.045235 -0.337621 -0.288315 -0.094308 0.176639 -0.026338 -0.069718 -0.298550 -0.030946 -0.031867 -0.303710 0.585393 -0.163127 -0.082810 0.006144 -0.008984 0.000083</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">-5.01538622e-01 -7.04978755e-01 -9.21791373e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.65822785e+02 -1.70848449e+01 2.54938171e+02 2.35698438e+01 1.48684216e+01 2.13018295e+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">-4.4230 -3.2232 -0.0005 0.0004 0.0005 5.6364 13.5599 19.3382 24.8718</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="138">13.1650 19.2004 24.8598 35.9885 40.6121 56.4094 62.4001 71.1506 87.1193 104.2373 110.4331 118.9231 136.6353 162.3009 167.6523 176.0670 191.5261 208.0663 215.4436 226.6204 237.4739 249.3022 261.8194 270.9052 305.1857 321.4224 338.6212 347.2098 396.5893 401.9415 437.5411 459.6429 475.8710 491.2974 525.2190 548.7228 556.7265 563.5556 595.8620 616.0299 621.3238 652.6391 687.9089 697.9520 713.6183 754.4080 779.4549 786.5743 831.2650 842.3953 848.2032 857.8851 884.2669 914.8614 919.1946 919.8990 921.6344 927.5748 955.8163 960.0305 964.3704 970.5415 978.0914 990.9696 999.5543 1026.4729 1055.5295 1066.4728 1082.8528 1096.9806 1105.0094 1109.6070 1117.5820 1140.7150 1148.4607 1160.8171 1174.7833 1176.1512 1190.4203 1194.6201 1211.0388 1229.6408 1238.6982 1265.8764 1278.3715 1287.6514 1308.4311 1319.6387 1329.9572 1340.5008 1368.9990 1372.6735 1378.5565 1388.5671 1390.5096 1394.6852 1397.0164 1418.1605 1445.3770 1461.5666 1466.7564 1467.9375 1469.2041 1478.2157 1481.3848 1485.3352 1487.4769 1487.8655 1494.4732 1551.1443 1582.3181 1593.2274 1611.4272 1615.4490 2974.1099 2976.6206 2977.4952 2979.7764 2983.8125 3030.9080 3064.6841 3071.5032 3074.9202 3077.5813 3078.1320 3079.4100 3083.5466 3094.7601 3096.1155 3122.2108 3125.4902 3125.7016 3128.6518 3139.4032 3140.1124 3149.0373 3152.1589 3167.8695</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">5.1532 5.3319 5.7374 5.0789 3.2216 3.3994 4.2859 5.0011 6.4760 4.0943 5.3457 6.7617 3.3510 4.9882 9.4214 4.3342 4.1961 1.1315 1.1679 5.4010 1.0736 1.0818 4.0591 3.7167 2.8603 3.5649 3.5605 3.5936 3.4419 2.7817 4.0962 3.4318 3.1523 3.8107 4.8323 3.4446 4.5673 4.6038 4.4526 5.7394 4.2611 4.2254 4.7589 1.6566 4.1669 4.9373 1.9956 3.6626 3.1743 1.5867 1.2604 4.1632 2.5840 1.7452 1.5028 1.2275 1.4260 1.5116 1.4396 1.4369 2.2977 2.0094 1.4000 6.1349 1.3343 2.3182 1.5833 2.2960 1.9928 1.8572 2.0213 2.6070 2.1325 1.8829 1.1902 1.4231 1.0900 1.4957 1.2953 1.4710 1.4499 1.8238 2.0964 2.5030 1.4447 1.3173 1.3148 1.4867 2.2414 1.8055 1.7066 1.2325 1.1913 2.3963 3.9740 1.2881 1.2193 2.3393 2.1682 1.0611 1.0449 1.0590 1.0580 1.1049 1.2773 2.3118 1.0697 1.0572 1.5775 6.1585 8.4790 6.1107 6.0143 5.8882 1.0354 1.0359 1.0348 1.0354 1.0843 1.0845 1.0995 1.1000 1.0978 1.1001 1.0993 1.1005 1.0998 1.0866 1.0993 1.0873 1.0868 1.0866 1.0874 1.0893 1.0917 1.0959 1.0964 1.1016</array>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H24Br2O/c1-13(2)16-10-11-17(18(12-16)14(3)4)21(24)20(23)19(22)15-8-6-5-7-9-15/h5-14,19-20H,1-4H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
