<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000132858</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-6.1195"
                        y3="-0.6699"
                        z3="-1.3942"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.1700"
                        y3="0.1566"
                        z3="1.9613"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.7018"
                        y3="-0.4703"
                        z3="-0.8616"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.0720"
                        y3="0.5525"
                        z3="3.2197"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.0058"
                        y3="4.0769"
                        z3="-0.7293"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.2437"
                        y3="-5.1641"
                        z3="-0.4692"/>
                  <atom elementType="C" id="a7" x3="0.1966" y3="0.0471" z3="0.5491"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.1190"
                        y3="0.2793"
                        z3="-0.1215"/>
                  <atom elementType="C" id="a9" x3="1.2158" y3="1.1260" z3="0.2405"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7442"
                        y3="-1.3460"
                        z3="0.3097"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.0992"
                        y3="0.4927"
                        z3="0.8309"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3864"
                        y3="0.8037"
                        z3="-0.4554"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.9443"
                        y3="-1.5150"
                        z3="-0.3903"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.5027"
                        y3="0.4159"
                        z3="2.1555"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.4404"
                        y3="0.3031"
                        z3="-1.4695"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.0070"
                        y3="2.4667"
                        z3="0.6092"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.0607"
                        y3="-2.4939"
                        z3="0.7482"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.4202"
                        y3="0.7359"
                        z3="0.5031"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.7517"
                        y3="0.7615"
                        z3="-0.8518"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.7684"
                        y3="0.5464"
                        z3="-1.8322"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.3192"
                        y3="1.7931"
                        z3="-0.7842"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.4445"
                        y3="-2.7944"
                        z3="-0.6551"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.9411"
                        y3="3.4529"
                        z3="0.2872"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.5634"
                        y3="-3.7705"
                        z3="0.4899"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.0964"
                        y3="3.1161"
                        z3="-0.4112"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.7545"
                        y3="-3.9206"
                        z3="-0.2135"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.1623"
                        y3="1.0183"
                        z3="-1.2653"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.6857"
                        y3="0.1376"
                        z3="-2.2310"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.1092"
                        y3="2.7598"
                        z3="1.1475"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.8765"
                        y3="-2.4066"
                        z3="1.2921"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.1676"
                        y3="0.8992"
                        z3="1.2721"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.0314"
                        y3="0.5663"
                        z3="-2.8871"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.2210"
                        y3="1.5229"
                        z3="-1.3288"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.3763"
                        y3="-2.9119"
                        z3="-1.2034"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.7575"
                        y3="4.4826"
                        z3="0.5817"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.0119"
                        y3="-4.6387"
                        z3="0.8407"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.2245"
                        y3="1.5009"
                        z3="-2.2453"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.6984"
                        y3="1.6390"
                        z3="-0.5411"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.7432"
                        y3="3.6659"
                        z3="-1.2124"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.6384"
                        y3="-5.8250"
                        z3="-0.0910"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
               </bondArray>
               <formula concise="C 21 H 13 Br 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.1256999999997</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/C21H13BrO5/c22-10-11-1-4-15-14(7-11)20(25)27-21(15)16-5-2-12(23)8-18(16)26-19-9-13(24)3-6-17(19)21/h1-9,23-24H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,23,24,15,16,17,18,21,22,27,19,25,26,11,8,9,10,12,13,14,7,1,5,6,4,3,2/E:(2,3)(5,6)(8,9)(12,13)(16,17)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:40BrOOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s3s9;s3s10;s2s4s11;s8;s9;s10;s11;s18;s15s19;s12;s13;s16;s17;s5s21s23;s6s22s24;s1s19;s15;s16;s17;s18;s20;s21;s22;s23;s24;s27;s27;s5;s6;/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-6295.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=000132858.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000132858</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">79 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="40">78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">27 7 14 12 13 14 25 39 26 40 8 9 10 11 15 12 16 13 17 14 18 21 22 20 28 23 29 24 30 19 31 20 27 32 25 33 26 34 25 35 26 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.945 1.4631 1.3715 1.3739 1.3738 1.2146 1.3606 0.9727 1.3605 0.9727 1.4948 1.5159 1.5159 1.3833 1.386 1.3994 1.4061 1.3996 1.4061 1.4547 1.3826 1.399 1.399 1.398 1.0848 1.396 1.0871 1.3961 1.0871 1.3951 1.0847 1.4051 1.4922 1.0874 1.3925 1.0876 1.3926 1.0875 1.3914 1.0866 1.3914 1.0867 1.0942 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">7 12 25 26 2 2 2 8 8 9 7 7 11 7 7 12 7 7 13 8 8 14 3 3 9 3 3 10 2 2 4 8 8 20 9 9 23 10 10 24 11 11 19 18 18 20 15 15 19 12 12 25 13 13 26 16 16 25 17 17 26 5 5 21 6 6 22 1 1 1 19 19 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 3 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">14 13 39 40 8 9 10 9 10 10 11 15 15 12 16 16 13 17 17 14 18 18 9 21 21 10 22 22 4 11 11 20 28 28 23 29 29 24 30 30 19 31 31 20 27 27 19 32 32 25 33 33 26 34 34 25 35 35 26 36 36 21 23 23 22 24 24 19 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">113.2217 118.4994 108.9317 108.9152 101.5874 108.1607 108.1632 112.9449 112.9446 112.2743 109.8005 130.0223 120.1772 119.9804 121.6955 118.3078 119.9811 121.6949 118.3081 109.1608 122.7472 128.092 123.5463 115.6744 120.7791 123.543 115.6809 120.7759 126.925 106.2296 126.8453 118.399 121.2499 120.3511 120.9145 120.636 118.4485 120.9145 120.6329 118.4516 117.42 121.1121 121.4679 120.5666 119.795 119.6384 120.6899 118.9892 120.3208 120.1515 119.6603 120.1877 120.1577 120.0388 119.803 120.0246 119.5955 120.3795 120.0269 119.2135 120.7591 120.088 120.0915 119.8205 120.0914 120.0937 119.8149 109.5249 107.188 107.1656 112.1998 112.1721 108.3465</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">14 14 14 7 7 13 13 12 12 39 39 40 40 2 2 9 9 10 10 2 2 8 8 10 10 2 2 8 8 9 9 7 7 15 15 7 7 11 11 7 7 16 16 7 7 12 12 7 7 17 17 7 7 13 13 8 8 18 18 8 8 14 14 3 3 9 9 3 3 10 10 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 18 18 27 27 18 18 18 20 20 20 12 12 33 33 13 13 34 34 16 16 35 35 17 17 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">2 2 2 2 2 3 3 3 3 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">7 7 7 14 14 12 12 13 13 25 25 26 26 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 27 27 27 27 27 27 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">8 9 10 4 11 9 21 10 22 21 23 22 24 11 15 11 15 11 15 12 16 12 16 12 16 13 17 13 17 13 17 14 18 14 18 20 28 20 28 3 21 3 21 23 29 23 29 3 22 3 22 24 30 24 30 2 4 2 4 19 31 19 31 25 33 25 33 26 34 26 34 19 32 19 32 25 35 25 35 26 36 26 36 20 27 20 27 15 32 15 32 1 37 38 1 37 38 5 23 5 23 6 24 6 24 5 21 5 21 6 22 6 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">0.0173 119.1005 -119.0665 179.8996 -0.0159 -10.4229 169.7288 10.4379 -169.7179 -0.0089 -179.9846 -180.0 -0.002 -0.0121 179.9869 -115.6261 64.3729 115.6046 -64.3963 132.0292 -49.4656 -116.3525 62.1526 12.7622 -168.7327 -132.014 49.4602 116.3665 -62.1594 -12.7484 168.7258 0.0036 179.979 -179.9955 -0.0201 -179.992 0.0259 0.0069 -179.9752 -1.7729 178.068 179.6718 -0.4874 -178.3768 1.249 0.1525 179.7782 1.7435 -178.0931 -179.6812 0.4822 178.3979 -1.2295 -0.1517 -179.7791 0.0072 -179.9083 -179.9665 0.1179 0.0166 179.9639 179.9871 -0.0656 -179.651 0.0909 0.4962 -179.7619 179.6647 -0.0845 -0.4864 179.7644 0.0085 -179.9458 179.9907 0.0364 0.1772 179.9294 -179.4566 0.2956 -0.1782 -179.9345 179.4571 -0.2992 -0.0007 179.951 -179.9478 0.0039 -0.0117 179.942 -179.9634 -0.0098 -89.9515 151.144 28.9075 90.0006 -28.9038 -151.1404 179.867 -0.1573 0.1264 -179.8979 -179.8545 0.1474 -0.1047 179.8972 179.8003 -0.1754 0.0501 -179.9256 -179.8171 0.181 -0.0646 179.9335</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">240</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 17578 NPrTT= 91116 LenC2= 15225 LenP2D= 48218.</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= 297 RedAO= T EigKep= 3.29D-04 NBF= 297</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297</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 11 out of a maximum of 240</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="114">0.00198 0.00793 0.01106 0.01351 0.01486 0.01573 0.01650 0.01735 0.01749 0.01896 0.02002 0.02010 0.02055 0.02065 0.02081 0.02085 0.02101 0.02113 0.02135 0.02143 0.02144 0.02166 0.02170 0.02171 0.02182 0.02192 0.02198 0.02204 0.02212 0.02216 0.02236 0.02263 0.04325 0.04726 0.05682 0.07303 0.07760 0.11599 0.12619 0.13112 0.15614 0.15994 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16007 0.16011 0.16029 0.16057 0.16854 0.18181 0.21904 0.22317 0.22444 0.22545 0.22655 0.23495 0.23559 0.23867 0.24387 0.24553 0.24638 0.24715 0.24812 0.25000 0.25041 0.25071 0.25162 0.26160 0.30467 0.30855 0.31682 0.32655 0.34338 0.34372 0.35094 0.35118 0.35129 0.35152 0.35175 0.35204 0.35254 0.35425 0.35470 0.36521 0.39104 0.39645 0.41616 0.41725 0.41969 0.42081 0.43066 0.44692 0.45326 0.45706 0.46006 0.46054 0.46080 0.46174 0.46797 0.47118 0.47153 0.47609 0.48025 0.49516 0.49719 0.52819 0.52831 0.52837 0.53703 0.96010</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.34875872D-07.</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">0.00059914 0.00000021</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000050 0.00000047</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="230">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="230">3.90111 2.97406 2.67460 2.65783 2.65972 2.35308 2.64623 1.86971 2.64724 1.86942 2.88603 2.85754 2.86082 2.66059 2.65985 2.67463 2.68438 2.68026 2.67834 2.81943 2.65739 2.66488 2.65853 2.66846 2.06845 2.64810 2.06947 2.65322 2.06922 2.67908 2.07070 2.69633 2.83006 2.07201 2.66283 2.06988 2.65868 2.06338 2.68145 2.06509 2.68554 2.07217 2.07705 2.07653 1.92606 2.06479 1.94430 1.93921 1.76909 1.86354 1.86139 1.99890 1.99295 1.95710 1.93349 2.24980 2.09989 2.11279 2.12227 2.04574 2.11449 2.12036 2.04602 1.91650 2.12974 2.23693 2.14285 2.00566 2.13463 2.13755 2.00885 2.13675 2.14559 1.87951 2.25809 2.06308 2.11241 2.10769 2.12835 2.07595 2.07881 2.12587 2.07740 2.07986 2.06632 2.09620 2.12065 2.08307 2.10383 2.09626 2.12425 2.08600 2.07287 2.07269 2.07404 2.13645 2.07258 2.10399 2.10662 2.07994 2.12610 2.07708 2.08028 2.09846 2.10442 2.14440 2.03379 2.10498 2.03590 2.14242 2.10485 1.94328 1.79959 1.80399 1.98285 1.98035 1.93703 0.01216 2.10982 -2.07796 3.13824 -0.00544 0.10606 -3.02426 -0.10778 3.02471 -0.02956 3.11741 3.12598 -0.02132 -0.01488 3.13045 -2.01389 1.13144 1.97906 -1.15880 1.77311 -1.29217 -2.56703 0.65087 -0.25959 2.95832 -1.77609 1.29046 2.56832 -0.64832 0.25791 -2.95873 0.01275 -3.13216 -3.13221 0.00606 3.13397 -0.00904 -0.00358 3.13660 0.09057 -3.06312 -3.12411 0.00539 3.06441 -0.06408 -0.00368 -3.13216 -0.08669 3.06467 3.12687 -0.00496 -3.06567 0.06451 0.00370 3.13388 -0.00439 3.13494 3.14078 -0.00308 -0.00228 3.13250 3.13534 -0.01306 3.13099 -0.00853 0.00061 -3.13891 -3.13272 0.00847 -0.00023 3.14097 -0.00247 -3.13175 3.14054 0.01126 -0.00395 -3.13309 3.12452 -0.00463 0.00263 3.13588 -3.12753 0.00572 -0.00372 -3.13679 -3.13840 0.01172 0.00617 3.13555 3.13928 -0.01453 -1.64074 2.61991 0.38574 1.50944 -0.51309 -2.74726 3.13864 -0.00854 -0.00510 3.13091 -3.14034 0.00683 0.00166 -3.13436 -3.13664 0.01020 -0.00714 3.13969 3.13948 -0.00804 0.00626 -3.14126</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">0.000184 0.000016 0.002806 0.000599</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">-2.093897e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">27 7 14 12 13 14 25 39 26 40 8 9 10 11 15 12 16 13 17 14 18 21 22 20 28 23 29 24 30 19 31 20 27 32 25 33 26 34 25 35 26 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">2.0644 1.5738 1.4153 1.4065 1.4075 1.2452 1.4003 0.9894 1.4009 0.9893 1.5272 1.5121 1.5139 1.4079 1.4075 1.4154 1.4205 1.4183 1.4173 1.492 1.4062 1.4102 1.4068 1.4121 1.0946 1.4013 1.0951 1.404 1.095 1.4177 1.0958 1.4268 1.4976 1.0965 1.4091 1.0953 1.4069 1.0919 1.419 1.0928 1.4211 1.0965 1.0991 1.0989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">7 12 25 26 2 2 2 8 8 9 7 7 11 7 7 12 7 7 13 8 8 14 3 3 9 3 3 10 2 2 4 8 8 20 9 9 23 10 10 24 11 11 19 18 18 20 15 15 19 12 12 25 13 13 26 16 16 25 17 17 26 5 5 21 6 6 22 1 1 1 19 19 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 3 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">14 13 39 40 8 9 10 9 10 10 11 15 15 12 16 16 13 17 17 14 18 18 9 21 21 10 22 22 4 11 11 20 28 28 23 29 29 24 30 30 19 31 31 20 27 27 19 32 32 25 33 33 26 34 34 25 35 35 26 36 36 21 23 23 22 24 24 19 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">110.355 118.304 111.3999 111.1083 101.3615 106.7731 106.6498 114.5287 114.1876 112.1338 110.7807 128.9042 120.3147 121.0541 121.5969 117.2121 121.1516 121.4879 117.2281 109.8076 122.0254 128.1667 122.776 114.9156 122.3051 122.4727 115.0985 122.4267 122.9331 107.688 129.3788 118.2057 121.0323 120.7619 121.9452 118.9434 119.1072 121.8032 119.0263 119.1673 118.3912 120.1033 121.5043 119.3511 120.5405 120.1066 121.7106 119.5191 118.7666 118.7564 118.834 122.4095 118.7499 120.5499 120.7002 119.1718 121.8164 119.008 119.1913 120.2327 120.5743 122.8652 116.5274 120.6066 116.6484 122.7518 120.599 111.3419 103.1092 103.3608 113.6091 113.4655 110.9837</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">14 14 14 7 7 13 13 12 12 39 39 40 40 2 2 9 9 10 10 2 2 8 8 10 10 2 2 8 8 9 9 7 7 15 15 7 7 11 11 7 7 16 16 7 7 12 12 7 7 17 17 7 7 13 13 8 8 18 18 8 8 14 14 3 3 9 9 3 3 10 10 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 18 18 27 27 18 18 18 20 20 20 12 12 33 33 13 13 34 34 16 16 35 35 17 17 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">2 2 2 2 2 3 3 3 3 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">7 7 7 14 14 12 12 13 13 25 25 26 26 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 27 27 27 27 27 27 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">8 9 10 4 11 9 21 10 22 21 23 22 24 11 15 11 15 11 15 12 16 12 16 12 16 13 17 13 17 13 17 14 18 14 18 20 28 20 28 3 21 3 21 23 29 23 29 3 22 3 22 24 30 24 30 2 4 2 4 19 31 19 31 25 33 25 33 26 34 26 34 19 32 19 32 25 35 25 35 26 36 26 36 20 27 20 27 15 32 15 32 1 37 38 1 37 38 5 23 5 23 6 24 6 24 5 21 5 21 6 22 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">0.6969 120.884 -119.0584 179.8079 -0.3118 6.0769 -173.2772 -6.1753 173.3031 -1.6935 178.6144 179.1054 -1.2217 -0.8526 179.3613 -115.3872 64.8267 113.3916 -66.3945 101.592 -74.0356 -147.0802 37.2921 -14.8733 169.499 -101.7623 73.938 147.1539 -37.1458 14.7773 -169.5225 0.7304 -179.4597 -179.4624 0.3475 179.5633 -0.5179 -0.205 179.7137 5.1892 -175.5039 -178.9982 0.3088 175.5778 -3.6713 -0.2106 -179.4597 -4.9669 175.5928 179.1563 -0.284 -175.6502 3.696 0.2119 179.5581 -0.2514 179.6187 179.9536 -0.1763 -0.1306 179.4791 179.6419 -0.7484 179.3926 -0.4889 0.0352 -179.8463 -179.4916 0.4855 -0.0129 179.9641 -0.1413 -179.436 179.9398 0.6451 -0.2261 -179.513 179.0218 -0.265 0.1509 179.6729 -179.1944 0.3276 -0.2131 -179.7247 -179.8171 0.6713 0.3537 179.6535 179.8674 -0.8327 -94.0074 150.11 22.1013 86.4847 -29.3979 -157.4066 179.8308 -0.4893 -0.2922 179.3878 -179.9281 0.3915 0.0948 -179.5856 -179.7163 0.5842 -0.4092 179.8912 179.879 -0.4606 0.3587</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.1195"
                                 y3="-0.6699"
                                 z3="-1.3942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.1700"
                                 y3="0.1566"
                                 z3="1.9613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.7018"
                                 y3="-0.4703"
                                 z3="-0.8616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.0720"
                                 y3="0.5525"
                                 z3="3.2197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.0058"
                                 y3="4.0769"
                                 z3="-0.7293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.2437"
                                 y3="-5.1641"
                                 z3="-0.4692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.1966" y3="0.0471" z3="0.5491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.1190"
                                 y3="0.2793"
                                 z3="-0.1215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.2158" y3="1.1260" z3="0.2405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.7442"
                                 y3="-1.3460"
                                 z3="0.3097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0992"
                                 y3="0.4927"
                                 z3="0.8309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.3864"
                                 y3="0.8037"
                                 z3="-0.4554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.9443"
                                 y3="-1.5150"
                                 z3="-0.3903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.5027"
                                 y3="0.4159"
                                 z3="2.1555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.4404"
                                 y3="0.3031"
                                 z3="-1.4695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.0070"
                                 y3="2.4667"
                                 z3="0.6092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.0607"
                                 y3="-2.4939"
                                 z3="0.7482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.4202"
                                 y3="0.7359"
                                 z3="0.5031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.7517"
                                 y3="0.7615"
                                 z3="-0.8518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.7684"
                                 y3="0.5464"
                                 z3="-1.8322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.3192"
                                 y3="1.7931"
                                 z3="-0.7842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.4445"
                                 y3="-2.7944"
                                 z3="-0.6551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.9411"
                                 y3="3.4529"
                                 z3="0.2872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.5634"
                                 y3="-3.7705"
                                 z3="0.4899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.0964"
                                 y3="3.1161"
                                 z3="-0.4112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.7545"
                                 y3="-3.9206"
                                 z3="-0.2135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.1623"
                                 y3="1.0183"
                                 z3="-1.2653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.6857"
                                 y3="0.1376"
                                 z3="-2.2310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.1092"
                                 y3="2.7598"
                                 z3="1.1475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.8765"
                                 y3="-2.4066"
                                 z3="1.2921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.1676"
                                 y3="0.8992"
                                 z3="1.2721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.0314"
                                 y3="0.5663"
                                 z3="-2.8871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.2210"
                                 y3="1.5229"
                                 z3="-1.3288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.3763"
                                 y3="-2.9119"
                                 z3="-1.2034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.7575"
                                 y3="4.4826"
                                 z3="0.5817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.0119"
                                 y3="-4.6387"
                                 z3="0.8407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.2245"
                                 y3="1.5009"
                                 z3="-2.2453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.6984"
                                 y3="1.6390"
                                 z3="-0.5411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.7432"
                                 y3="3.6659"
                                 z3="-1.2124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.6384"
                                 y3="-5.8250"
                                 z3="-0.0910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a27 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 13 Br 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.1256999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13BrO5/c22-10-11-1-4-15-14(7-11)20(25)27-21(15)16-5-2-12(23)8-18(16)26-19-9-13(24)3-6-17(19)21/h1-9,23-24H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,23,24,15,16,17,18,21,22,27,19,25,26,11,8,9,10,12,13,14,7,1,5,6,4,3,2/E:(2,3)(5,6)(8,9)(12,13)(16,17)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:40BrOOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s3s9;s3s10;s2s4s11;s8;s9;s10;s11;s18;s15s19;s12;s13;s16;s17;s5s21s23;s6s22s24;s1s19;s15;s16;s17;s18;s20;s21;s22;s23;s24;s27;s27;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 6.880337 0.000000 8.839617 4.075414 0.000000 6.258162 2.314716 6.363356 0.000000 11.202495 6.328142 4.732330 8.059507 0.000000 9.539212 6.327964 4.732398 8.056846 9.411096 0.000000 6.647076 1.463111 2.921268 3.540350 5.690659 5.690708 0.000000 5.246498 2.292098 3.963352 3.485178 6.407399 6.407749 1.494799 0.000000 7.726845 2.412743 2.443562 4.473719 4.175215 6.412925 1.515925 2.509828 0.000000 7.104278 2.412748 2.443561 4.472514 6.412909 4.175293 1.515884 2.509790 2.517534 0.000000 4.739781 2.261102 5.180881 2.389703 7.249258 7.249167 2.355561 1.383256 3.426203 3.425988 0.000000 8.683500 3.576920 1.373882 5.783320 3.662146 5.969522 2.525210 3.560100 1.399449 2.811300 4.676740 0.000000 8.169876 3.576945 1.373801 5.782501 5.969426 3.662212 2.525289 3.560277 2.811317 1.399572 4.676760 2.361368 0.000000 5.924034 1.371510 5.250339 1.214613 7.215855 7.215328 2.367310 2.313139 3.400251 3.399975 1.454742 4.700243 4.700136 0.000000 4.779788 3.661389 4.257407 4.738113 6.667125 6.668093 2.611523 1.385990 3.264454 3.264592 2.400376 3.990413 3.990784 3.627290 0.000000 8.039830 2.924049 3.696156 4.467562 3.657476 7.805221 2.552415 3.136641 1.406063 3.833464 3.687046 2.408669 4.210875 3.591019 3.871941 0.000000 6.790562 2.924036 3.696190 4.465118 7.805270 3.657529 2.552409 3.136672 3.833496 1.406104 3.686704 4.210902 2.408812 3.590494 3.872300 5.051966 0.000000 3.586397 3.609118 6.387191 3.038288 8.235689 8.236209 3.682092 2.427783 4.659789 4.659822 1.382621 5.885569 5.885794 2.551398 2.828087 4.754685 4.754824 0.000000 2.819500 4.594345 6.570014 4.409329 8.437161 8.438243 4.249937 2.774340 5.099219 5.099388 2.373708 6.151031 6.151410 3.771113 2.435938 5.261887 5.262321 1.395099 0.000000 3.591810 4.614571 5.647905 5.099677 7.718200 7.719373 3.835507 2.391309 4.528341 4.528496 2.746418 5.341699 5.342096 4.185783 1.397974 4.888929 4.889345 2.431950 1.405109 0.000000 9.773818 4.731852 2.347372 6.829007 2.385409 7.046883 3.817962 4.735861 2.432966 4.204901 5.801607 1.398977 3.604030 5.812851 5.034236 2.782368 5.598611 6.942213 7.146076 6.301701 0.000000 8.854483 4.731761 2.347400 6.827488 7.046838 2.385447 3.818020 4.736126 4.204918 2.433048 5.801589 3.604106 1.398994 5.812563 5.034898 5.598574 2.782455 6.942561 7.146748 6.302447 4.671929 0.000000 9.208575 4.257340 4.158113 5.754724 2.384457 8.655426 3.835537 4.427526 2.437766 4.945960 5.038097 2.787115 5.013885 4.957184 4.943863 1.396000 6.254027 6.014336 6.399135 5.926128 2.408733 6.337988 0.000000 7.604256 4.257348 4.158200 5.751997 8.655533 2.384408 3.835638 4.427771 4.946063 2.437901 5.037916 5.014003 2.787278 4.956706 4.944561 6.254093 1.396114 6.014722 6.399943 5.926944 6.338092 2.408803 7.356402 0.000000 10.011638 5.005673 3.636047 6.816732 1.360637 8.324192 4.330101 5.089298 2.814581 5.095378 5.951412 2.419349 4.772301 5.918678 5.442015 2.414235 6.483192 6.997669 7.254981 6.558847 1.392515 5.951342 1.391372 7.392789 0.000000 8.600057 5.005698 3.636204 6.814513 8.324326 1.360511 4.330272 5.089659 5.095536 2.814784 5.951386 4.772507 2.419544 5.918340 5.442845 6.483301 2.414394 6.998145 7.255875 6.559794 5.951500 1.392637 7.392836 1.391410 7.166235 0.000000 1.944959 6.006374 8.013924 5.466457 9.679689 9.680118 5.740478 4.266459 6.554326 6.554180 3.748719 7.595055 7.595196 5.045536 3.795491 6.608470 6.608287 2.498380 1.492220 2.504960 8.530394 8.530676 7.667844 7.667918 8.563666 8.563944 0.000000 5.556840 4.223942 3.704046 5.639512 6.307405 6.308197 2.918150 2.158198 3.271231 3.271214 3.391063 3.610297 3.610563 4.470606 1.084825 4.044339 4.044445 3.912896 3.419327 2.159583 4.568713 4.569271 4.922664 4.923088 5.146593 5.147220 4.663492 0.000000 7.551145 2.741692 4.603434 3.731463 4.521131 8.364090 2.779292 3.044949 2.171754 4.238246 3.180725 3.403124 4.899626 3.017972 3.909645 1.087069 5.269075 4.119234 4.785076 4.696630 3.869118 6.289048 2.139243 6.579024 3.388194 7.013350 6.053358 4.349950 0.000000 6.141774 2.741708 4.603467 3.728423 8.364131 4.521242 2.779251 3.044853 4.238260 2.171785 3.180195 4.899622 3.403283 3.017299 3.909846 5.269059 1.087103 4.119252 4.785388 4.696887 6.289070 3.869240 6.578939 2.139406 7.013229 3.388390 6.052959 4.349896 5.261578 0.000000 3.658025 4.123986 7.322354 2.881820 8.994879 8.994471 4.505002 3.408865 5.486040 5.485701 2.153643 6.778517 6.778441 2.848801 3.912713 5.447291 5.446661 1.084728 2.168614 3.423289 7.815344 7.815155 6.693850 6.693302 7.779064 7.778737 2.728005 4.997537 4.665659 4.664767 0.000000 3.645998 5.644683 6.168207 6.181719 8.154912 8.155391 4.743103 3.374639 5.304136 5.303921 3.833789 5.943238 5.943350 5.271372 2.147125 5.669595 5.669331 3.416634 2.167806 1.087373 6.801275 6.801589 6.567678 6.567690 7.083890 7.084155 2.715746 2.473168 5.563525 5.563042 4.324433 0.000000 10.570648 5.654416 2.549331 7.825112 2.632229 7.025994 4.679775 5.614242 3.413423 4.796187 6.757999 2.155420 3.910624 6.791652 5.793027 3.869935 6.144649 7.897035 8.023167 7.075216 1.087585 4.716874 3.396218 6.686239 2.155226 6.079409 9.397073 5.177714 4.956701 6.949431 8.804674 7.479351 0.000000 9.758749 5.657496 2.556010 7.826229 7.033091 2.625688 4.683741 5.618006 4.801796 3.416060 6.760975 3.917281 2.159418 6.794196 5.797209 6.150483 3.869970 7.900063 8.026573 7.079023 4.723983 1.087516 6.692710 3.393651 6.086272 2.151189 9.399893 5.182206 6.954772 4.956728 8.806986 7.482736 4.516270 0.000000 9.617669 4.932832 5.244620 6.088497 2.634040 9.715946 4.702248 5.141641 3.417107 5.922275 5.554776 3.873680 6.078724 5.444612 5.648204 2.151246 7.181811 6.391597 6.800941 6.465629 3.396763 7.413257 1.086610 8.339542 2.155418 8.440742 7.955904 5.723594 2.450523 7.409703 6.958751 7.092499 4.298682 7.777257 0.000000 7.638077 4.927853 5.244897 6.078720 9.714825 2.640609 4.698496 5.137265 5.919576 3.414689 5.548703 6.077651 3.873891 5.437986 5.645138 7.178477 2.147348 6.385891 6.796426 6.462176 7.412596 3.399471 8.336796 1.086731 8.439095 2.159551 7.950423 5.721453 7.405498 2.444440 6.951450 7.088737 7.771008 4.298764 9.290442 0.000000 2.497553 6.711974 8.284111 6.379964 9.702189 10.166158 6.269811 4.781000 6.913553 7.089305 4.499664 7.849562 7.995522 5.864816 4.044256 6.921888 7.269994 3.375563 2.158169 2.667236 8.672658 8.932631 7.846635 8.292693 8.672380 9.067928 1.094153 4.739145 6.445485 6.832778 3.721718 2.468820 9.489885 9.722763 8.101283 8.639327 0.000000 2.497223 6.246817 8.666904 5.336186 10.007511 10.457738 6.202718 4.795389 6.977122 7.151306 4.018784 8.128288 8.269300 5.135321 4.558193 6.853515 7.204887 2.663858 2.157819 3.383137 9.022192 9.272263 7.895459 8.338812 8.918924 9.303880 1.094138 5.498829 6.151080 6.555778 2.485628 3.710430 9.951304 10.173471 8.058361 8.598047 1.774246 0.000000 11.697455 6.821077 4.625854 8.705385 0.972659 9.206994 6.072081 6.857442 4.583073 6.589987 7.814263 3.784144 5.945706 7.804903 7.043538 4.326141 7.982036 8.841320 8.984926 8.157179 2.391341 6.879686 3.185268 8.698770 1.912107 8.214932 10.253366 6.554342 5.278646 8.644582 9.655554 8.535605 2.208776 6.718329 3.577736 9.775827 10.252275 10.657672 0.000000 9.405233 6.577369 5.513389 8.087046 10.200962 0.972734 6.080302 6.698258 6.971720 4.584931 7.398168 6.680715 4.331196 7.339081 6.995204 8.345132 3.780162 8.305889 8.544822 7.940176 7.832054 3.186305 9.290538 2.390406 9.064853 1.911864 9.719015 6.747862 8.807447 4.463535 8.987911 8.394875 7.886292 3.569857 10.330214 2.218304 10.266899 10.475806 10.048607 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2101426 0.0952672 0.0768973</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-10.02773 -10.00171 -9.98730 -9.98634 -9.98268 -9.98264 -9.96041 -9.94258 -9.93757 -9.93359 -9.93116 -9.93099 -9.93007 -9.92984 -9.92954 -9.92579 -9.92384 -9.91827 -9.91731 -9.91358 -9.91171 -1.03991 -1.03530 -1.00835 -1.00826 -0.96579 -0.83030 -0.81188 -0.80710 -0.78316 -0.75383 -0.72770 -0.72490 -0.71301 -0.69941 -0.68879 -0.65470 -0.63522 -0.61706 -0.60452 -0.59764 -0.57453 -0.56433 -0.55865 -0.54250 -0.53283 -0.49728 -0.49363 -0.48805 -0.47136 -0.46229 -0.45744 -0.45404 -0.43278 -0.42547 -0.42111 -0.41877 -0.41437 -0.40553 -0.40221 -0.39482 -0.39057 -0.38525 -0.38449 -0.37770 -0.37271 -0.37072 -0.35979 -0.35349 -0.35053 -0.34416 -0.33795 -0.32246 -0.31995 -0.31826 -0.31813 -0.30593 -0.28944 -0.27068 -0.26040 -0.25947 -0.25071 -0.24825 -0.24187 -0.23240 -0.22048 -0.21097 -0.20597</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="204">-0.09198 -0.08007 -0.06102 -0.05305 -0.03783 -0.03063 -0.02363 0.00475 0.02384 0.02567 0.03549 0.03860 0.05160 0.05734 0.06615 0.08209 0.08963 0.09319 0.09435 0.10583 0.10962 0.11269 0.12173 0.12940 0.13170 0.13777 0.14349 0.14764 0.15080 0.15951 0.16272 0.17061 0.17753 0.17964 0.18637 0.18991 0.20499 0.21171 0.21347 0.21763 0.22407 0.23269 0.23430 0.24033 0.24846 0.25334 0.25970 0.26305 0.26752 0.27031 0.27905 0.28363 0.29152 0.29849 0.29931 0.30268 0.30618 0.31046 0.31628 0.31938 0.32692 0.33326 0.33621 0.33999 0.34466 0.34834 0.35187 0.35620 0.35959 0.36354 0.36852 0.36889 0.37372 0.37859 0.38455 0.38814 0.39230 0.40096 0.40954 0.41218 0.41404 0.41835 0.42659 0.43184 0.43767 0.44345 0.44902 0.45511 0.45682 0.46611 0.46975 0.47021 0.47643 0.48539 0.49364 0.49813 0.50639 0.50975 0.52120 0.52357 0.52716 0.54462 0.56938 0.57247 0.58524 0.59012 0.60335 0.61245 0.61825 0.63161 0.63931 0.64068 0.66171 0.66793 0.67734 0.68167 0.68562 0.69136 0.69975 0.70837 0.72990 0.73164 0.74437 0.74731 0.77281 0.77441 0.79848 0.80524 0.82152 0.83152 0.84320 0.86339 0.87121 0.87578 0.89466 0.90084 0.90330 0.92028 0.93216 0.94080 0.95686 0.96136 0.96850 0.97504 0.98343 0.99258 1.00260 1.00731 1.02074 1.02800 1.04371 1.05436 1.06226 1.07898 1.09101 1.09445 1.12733 1.15294 1.16309 1.17015 1.19523 1.21633 1.22507 1.23897 1.28875 1.30791 1.34325 1.35900 1.39397 1.42981 1.46949 1.48164 1.70120 1.71534 1.72560 1.80708 1.84099 6.56261 22.23624 22.36271 22.38291 22.48256 22.51284 22.53457 22.54078 22.56792 22.57812 22.58113 22.61111 22.64676 22.67808 22.69073 22.70284 22.70825 22.71693 22.75269 22.78932 22.79280 22.82540 41.50564 41.51182 41.55064 41.55419 41.58620</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="297">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="297">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="297">1.21337 0.77067 1.26787 1.02945 1.36432 0.46360 0.24638 0.53895 0.02701 0.02246 0.02767 1.13234 0.85924 0.94452 0.92398 1.10437 1.25149 1.08664 0.22989 0.43701 0.24520 1.13219 0.85943 0.94005 0.89450 1.24025 0.99969 1.24689 0.37870 0.13425 0.41407 1.13247 0.85918 0.97508 0.84384 1.22774 1.02535 1.14613 0.38080 0.35576 0.24805 1.13224 0.85948 0.94818 0.88223 1.06409 1.17666 1.24329 0.26168 0.39059 0.44329 1.13223 0.85949 0.94770 0.88147 1.21511 0.99230 1.27763 0.41615 0.20067 0.48169 1.17433 0.81350 0.73450 0.65080 0.92623 0.92925 0.71804 -0.05400 0.18581 0.04510 1.17429 0.81362 0.75600 0.39315 0.90616 0.77781 0.95118 -0.19688 0.16983 -0.14497 1.17420 0.81386 0.74054 0.37278 0.87435 0.90952 0.86889 -0.15012 -0.11757 0.11910 1.17420 0.81387 0.74069 0.37139 0.88648 0.89569 0.87028 -0.12948 -0.13003 0.11467 1.17421 0.81372 0.75286 0.43482 0.94592 0.81041 0.91831 -0.10894 0.23234 0.00562 1.17433 0.81374 0.76965 0.31649 0.93531 0.78709 0.85520 0.07613 0.00522 0.15639 1.17433 0.81375 0.76935 0.31820 0.87745 0.85231 0.84848 0.11678 -0.04679 0.16065 1.17445 0.81380 0.80151 0.17380 0.82012 0.76227 0.93776 0.16821 0.15106 0.10396 1.17432 0.81393 0.75139 0.54694 0.93539 0.76850 0.94073 0.13799 0.21514 0.12424 1.17435 0.81396 0.75260 0.56037 0.91129 0.91270 0.80375 0.18713 0.02035 0.20665 1.17434 0.81395 0.75235 0.55820 0.90366 0.91777 0.80671 0.19635 0.02067 0.20085 1.17432 0.81386 0.75196 0.57802 0.94168 0.75577 0.94398 0.17707 0.20661 0.16901 1.17435 0.81399 0.75761 0.34922 0.89481 0.78430 0.92979 -0.20045 0.21008 -0.26322 1.17438 0.81399 0.75661 0.54393 0.91860 0.75420 0.94809 0.03678 0.22668 0.17371 1.17419 0.81406 0.73688 0.56456 0.90997 0.90877 0.86762 0.25007 0.09546 0.26210 1.17421 0.81407 0.74091 0.55640 0.91809 0.90145 0.85809 0.21110 0.11268 0.23797 1.17427 0.81409 0.74555 0.54090 0.88083 0.94897 0.82987 0.08741 0.16948 0.20715 1.17425 0.81408 0.74150 0.54630 0.88711 0.93544 0.84587 0.10431 0.19949 0.22053 1.17438 0.81397 0.77913 0.27086 0.85790 0.86894 0.84066 -0.03786 -0.01658 0.10256 1.17438 0.81398 0.77882 0.27199 0.90596 0.81834 0.84459 -0.03082 -0.04804 0.10473 1.17430 0.81409 0.71503 0.93698 0.87685 0.79877 0.98024 0.12957 0.14846 0.35310 0.51815 0.22496 0.51795 0.23196 0.51779 0.23404 0.51490 0.20179 0.51803 0.23424 0.51380 0.23387 0.50977 0.20630 0.51384 0.22719 0.51746 0.25375 0.51322 0.19337 0.51274 0.18932 0.49282 0.14746 0.49225 0.14700</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9705 -0.4070 -4.5373</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6578</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-161.4680 -146.8617 -176.1165</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0213 -0.6401 -10.4492</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.0141 14.6204 -14.6345 -2.0213 -0.6401 -10.4492</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">318.0824 -128.2473 -27.9257 15.7861 105.6465 -17.4160 85.5259 13.2490 50.3109 -6.1611</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8964.6267 -4091.1639 -1697.0531 -93.8141 -578.5603 -167.6487 -122.6262 -133.1641 -73.1495 -2307.4681 -1753.6816 -1053.0909 -191.5152 -76.3999 -10.8805</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="-6.392523"
                                 y3="-0.721206"
                                 z3="-1.206004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.006216"
                                 y3="0.160197"
                                 z3="1.948186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.084329"
                                 y3="-0.534997"
                                 z3="-0.173123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.825056"
                                 y3="0.545934"
                                 z3="3.366981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.108193"
                                 y3="4.170259"
                                 z3="-0.678475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.377034"
                                 y3="-5.242674"
                                 z3="-0.324494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.238526"
                                 y3="0.051392"
                                 z3="0.397339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.166032"
                                 y3="0.302496"
                                 z3="-0.147248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.250327"
                                 y3="1.116638"
                                 z3="0.039438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.763968"
                                 y3="-1.344495"
                                 z3="0.138012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.081158"
                                 y3="0.50171"
                                 z3="0.903993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.610758"
                                 y3="0.78934"
                                 z3="-0.173451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.145382"
                                 y3="-1.579466"
                                 z3="-0.081407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.371985"
                                 y3="0.419355"
                                 z3="2.214064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.600535"
                                 y3="0.346392"
                                 z3="-1.485315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.898105"
                                 y3="2.4920"
                                 z3="-0.007263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.085771"
                                 y3="-2.477491"
                                 z3="0.193273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.446591"
                                 y3="0.741822"
                                 z3="0.668587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.901933"
                                 y3="0.784773"
                                 z3="-0.673321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.968942"
                                 y3="0.589488"
                                 z3="-1.735041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.593041"
                                 y3="1.771468"
                                 z3="-0.41675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.675435"
                                 y3="-2.873569"
                                 z3="-0.234754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.848598"
                                 y3="3.49301"
                                 z3="-0.248564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.410147"
                                 y3="-3.782371"
                                 z3="0.04282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.204605"
                                 y3="3.125623"
                                 z3="-0.447885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.802377"
                                 y3="-3.97478"
                                 z3="-0.167583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.344979"
                                 y3="1.043152"
                                 z3="-0.97938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.898402"
                                 y3="0.197765"
                                 z3="-2.31176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.145312"
                                 y3="2.777926"
                                 z3="0.162467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.156575"
                                 y3="-2.330469"
                                 z3="0.368645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.132803"
                                 y3="0.884153"
                                 z3="1.510945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.332498"
                                 y3="0.618929"
                                 z3="-2.769055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.62915"
                                 y3="1.454113"
                                 z3="-0.576501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.744415"
                                 y3="-3.019124"
                                 z3="-0.40306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.576647"
                                 y3="4.551067"
                                 z3="-0.276289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.269903"
                                 y3="-4.640964"
                                 z3="0.095415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.506802"
                                 y3="1.554164"
                                 z3="-1.938944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.88008"
                                 y3="1.553561"
                                 z3="-0.166588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.031801"
                                 y3="3.831798"
                                 z3="-0.784899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.694657"
                                 y3="-5.954919"
                                 z3="-0.249009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a27 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 13 Br 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.1256999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13BrO5/c22-10-11-1-4-15-14(7-11)20(25)27-21(15)16-5-2-12(23)8-18(16)26-19-9-13(24)3-6-17(19)21/h1-9,23-24H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,23,24,15,16,17,18,21,22,27,19,25,26,11,8,9,10,12,13,14,7,1,5,6,4,3,2/E:(2,3)(5,6)(8,9)(12,13)(16,17)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:40BrOOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s3s9;s3s10;s2s4s11;s8;s9;s10;s11;s18;s15s19;s12;s13;s16;s17;s5s21s23;s6s22s24;s1s19;s15;s16;s17;s18;s20;s21;s22;s23;s24;s27;s27;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 7.177096 0.000000 9.534791 3.812443 0.000000 6.586319 2.338793 6.148400 0.000000 11.596110 6.317303 4.841809 8.043936 0.000000 9.905850 6.327398 4.762920 8.049381 9.577344 0.000000 6.865743 1.573805 2.961061 3.649892 5.752980 5.755119 0.000000 5.430022 2.399222 4.332163 3.583766 6.561954 6.582829 1.527223 0.000000 7.958765 2.477296 2.477226 4.566861 4.243513 6.468598 1.512146 2.556651 0.000000 7.308230 2.476694 2.477129 4.550056 6.501000 4.244019 1.513882 2.553204 2.510664 0.000000 4.953330 2.347840 5.377471 2.476663 7.366853 7.374456 2.416695 1.407923 3.496338 3.477059 0.000000 9.187327 3.427203 1.406463 5.680700 3.732021 6.038429 2.549089 3.808129 1.415352 2.839171 4.822623 0.000000 8.654314 3.431479 1.407462 5.672133 6.104790 3.678566 2.554407 3.809406 2.843362 1.418331 4.813101 2.415841 0.000000 6.180902 1.415337 5.144725 1.245196 7.243509 7.249689 2.455531 2.373155 3.477315 3.461712 1.491977 4.658257 4.651489 0.000000 4.917411 3.790179 4.944356 4.861585 6.918275 6.957458 2.648312 1.407532 3.323487 3.329439 2.442112 4.433078 4.439796 3.707151 0.000000 8.056980 3.174726 3.737619 4.752716 3.683985 7.881183 2.560336 3.012339 1.420515 3.841587 3.696978 2.420713 4.258877 3.792554 3.609913 0.000000 6.694597 3.169140 3.735916 4.715786 7.908341 3.738947 2.557745 3.001873 3.837523 1.417318 3.655452 4.251816 2.420732 3.758944 3.617525 5.069918 0.000000 3.785902 3.716429 6.707583 3.154216 8.404970 8.409221 3.759036 2.461614 4.753667 4.728957 1.406228 6.115780 6.100904 2.607005 2.864189 4.732471 4.678141 0.000000 2.958845 4.736983 7.127402 4.549121 8.696187 8.710753 4.339074 2.827455 5.211904 5.192560 2.425545 6.531848 6.519970 3.856314 2.479505 5.137959 5.094747 1.417709 0.000000 3.703877 4.746388 6.351862 5.228863 8.001506 8.036368 3.889015 2.419491 4.607482 4.602525 2.785743 5.797547 5.796135 4.263173 1.412089 4.643148 4.630057 2.455358 1.426835 0.000000 10.322201 4.598235 2.374431 6.721185 2.467404 7.119366 3.856705 4.987914 2.474918 4.245072 5.962648 1.410195 3.665642 5.779349 5.490529 2.819490 5.653268 7.196843 7.563996 6.796660 0.000000 9.370371 4.600023 2.374850 6.702232 7.201750 2.389510 3.859205 4.985169 4.245923 2.476031 5.942594 3.663992 1.406831 5.763824 5.496906 5.656853 2.822117 7.167027 7.539070 6.789891 4.738300 0.000000 9.305502 4.401555 4.213973 5.937437 2.397762 8.751982 3.854123 4.390631 2.467391 4.972657 5.071414 2.810047 5.083900 5.087637 4.829832 1.401315 6.291572 6.037319 6.370524 5.817967 2.456639 6.420061 0.000000 7.563506 4.398593 4.212282 5.897492 8.800008 2.477104 3.853943 4.382534 4.970534 2.465257 5.030067 5.078386 2.807003 5.054186 4.839910 6.293517 1.404024 5.977820 6.321843 5.804497 6.417722 2.456522 7.421942 0.000000 10.367145 4.984404 3.672888 6.819493 1.400324 8.410024 4.354645 5.211803 2.844769 5.126592 6.054071 2.426147 4.836747 5.946010 5.647102 2.432194 6.529360 7.153141 7.485538 6.797164 1.409109 6.026255 1.418963 7.467943 0.000000 8.878088 4.984528 3.670904 6.788834 8.480534 1.400859 4.356010 5.206434 5.125442 2.844307 6.022381 4.832220 2.421282 5.920915 5.655861 6.531666 2.436636 7.106137 7.446360 6.786380 6.023946 1.406914 7.468372 1.421125 7.242965 0.000000 2.064380 6.152450 8.613585 5.614975 9.961516 9.978475 5.835620 4.324883 6.673938 6.653469 3.806939 8.000481 7.986863 5.135357 3.842174 6.482304 6.436560 2.531891 1.497602 2.534242 8.985276 8.956685 7.634359 7.579712 8.815586 8.770596 0.000000 5.679134 4.352534 4.579613 5.764374 6.596539 6.654027 2.941640 2.183508 3.315041 3.338176 3.439819 4.151690 4.171049 4.555927 1.094574 3.715059 3.754005 3.958754 3.471349 2.184763 5.122564 5.149695 4.760402 4.806020 5.374109 5.413117 4.718258 0.000000 7.290012 3.171852 4.638822 4.251146 4.553909 8.421959 2.763420 2.695468 2.173206 4.221581 3.078720 3.415149 4.928856 3.358070 3.277990 1.095117 5.255845 3.911562 4.333982 4.045082 3.914554 6.328807 2.157769 6.584858 3.422772 7.035728 5.599088 3.653242 0.000000 5.699509 3.165706 4.637079 4.208394 8.430522 4.631174 2.760505 2.683046 4.217119 2.171133 3.026993 4.921369 3.416061 3.318660 3.286313 5.255400 1.094985 3.843580 4.281053 4.029431 6.324680 3.917059 6.582166 2.160741 7.032464 3.427345 5.544476 3.693669 5.211608 0.000000 3.881407 4.212364 7.545666 2.980765 9.138166 9.126052 4.587169 3.448138 5.585469 5.552493 2.173454 6.951388 6.929691 2.886612 3.959689 5.495468 5.423594 1.095770 2.198680 3.460899 8.011991 7.969946 6.758636 6.676094 7.918254 7.851945 2.774233 5.054260 4.615718 4.527315 0.000000 3.688203 5.790246 7.017555 6.318912 8.505666 8.540083 4.806283 3.415783 5.397928 5.393246 3.882121 6.487564 6.485642 5.358630 2.173006 5.388310 5.376284 3.441729 2.178041 1.096460 7.404375 7.396991 6.438708 6.425377 7.375978 7.364561 2.726349 2.512234 4.838723 4.824805 4.362250 0.000000 11.251913 5.434600 2.550636 7.617914 2.767534 7.069829 4.711005 5.924070 3.451046 4.825180 6.937374 2.162933 3.951812 6.698627 6.392336 3.914324 6.187127 8.202145 8.557848 7.734390 1.095334 4.760527 3.463541 6.753096 2.199959 6.134389 9.990718 5.928184 5.009395 6.977891 9.025192 8.300160 0.000000 10.425097 5.450107 2.580594 7.611954 7.203847 2.611528 4.728632 5.933892 4.849825 3.461243 6.931230 3.980237 2.175541 6.697015 6.408312 6.215353 3.913988 8.185579 8.544548 7.737274 4.793002 1.091893 6.784237 3.449449 6.168575 2.177209 9.972527 5.962152 7.003969 5.008939 8.997196 8.301569 4.563188 0.000000 9.600464 5.170443 5.305827 6.394223 2.591427 9.826510 4.742512 5.058586 3.464314 5.965714 5.583000 3.902634 6.159941 5.653966 5.406988 2.184617 7.237731 6.374642 6.660139 6.203583 3.436822 7.505616 1.092799 8.420733 2.170617 8.529527 7.791579 5.405576 2.510315 7.432495 7.016999 6.765744 4.358787 7.875473 0.000000 7.385436 5.153003 5.308668 6.326575 9.869361 2.746753 4.729467 5.029883 5.955184 3.455056 5.511945 6.152942 3.903542 5.595541 5.398427 7.228690 2.173499 6.276484 6.574285 6.163847 7.503595 3.450756 8.412366 1.096547 8.525682 2.192559 7.695502 5.440845 7.420239 2.489825 6.888587 6.726897 7.848704 4.358164 9.383035 0.000000 2.549315 6.878181 9.016111 6.536408 10.043947 10.533675 6.381640 4.859952 7.054376 7.213773 4.574384 8.342464 8.475022 5.969253 4.113807 6.755277 7.084361 3.421051 2.183888 2.722666 9.228837 9.458228 7.792202 8.210742 8.976712 9.334401 1.099128 4.818315 5.887198 6.272146 3.773397 2.508256 10.227599 10.433547 7.868997 8.363213 0.000000 2.552948 6.396562 9.204496 5.472170 10.338024 10.695497 6.325492 4.877272 7.146750 7.254990 4.084647 8.525163 8.615750 5.222724 4.637973 6.844694 7.067736 2.697833 2.181943 3.444445 9.478928 9.633325 7.968729 8.251241 9.223990 9.464813 1.098855 5.590801 5.873236 6.138701 2.513006 3.759859 10.517691 10.658154 8.037403 8.361510 1.811238 0.000000 12.305379 6.806763 4.820355 8.663227 0.989410 9.466035 6.218091 7.160706 4.727703 6.772014 8.033432 3.935972 6.173176 7.851562 7.525060 4.414433 8.182512 9.140225 9.439726 8.684886 2.539789 7.128609 3.245800 8.945412 1.987689 8.470710 10.746717 7.120731 5.367555 8.809097 9.896943 9.177194 2.420526 6.981282 3.565687 10.033480 10.843505 11.164310 0.000000 9.680397 6.716791 5.595757 8.229511 10.417717 0.989257 6.214005 6.881071 7.091372 4.719320 7.567975 6.806613 4.401799 7.490153 7.217567 8.487837 3.931672 8.492394 8.770708 8.172314 7.957955 3.233705 9.449183 2.540688 9.207375 1.984738 9.953036 6.988163 8.934058 4.652705 9.155853 8.650919 7.975729 3.583871 10.506684 2.388431 10.540551 10.665866 10.353915 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2115588 0.0891873 0.0716160</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= 287 287 287 287 287 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 17578 NPrTT= 91116 LenC2= 15100 LenP2D= 47600.</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= 297 RedAO= T EigKep= 3.89D-04 NBF= 297</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297</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= 284 284 284 285 286 MxSgAt= 40 MxSgA2= 40.</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">-1195.62943840086</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.61935334271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010085058152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.84301899241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223665649698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.24139288515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.601626107264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.98552057584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.744127690697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.02946484996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043944274113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.03586734998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006402500024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.03614641285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000279062866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.03617815647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031743626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.03618397615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005819675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.03618436402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000387870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.03618440746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.03618441207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.03618441273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.03618441275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.03618441277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1196.03618441</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">1.183372799471e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.470160980337e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.748766766785e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      286821 IEndB=      286821 NGot=   939524096 MDV=   939342422</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939342422 LenY=   939253772</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.81807810e-01 -1.60141962e-01 -1.78512151e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">35 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019004277 -0.025138927 -0.003398880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030055055 -0.004717379 0.038688151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015951093 -0.003581285 -0.012391721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012616093 0.003811860 0.048970921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006683654 0.027857759 0.001447682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021962660 -0.015428492 -0.012766343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011737869 -0.002391712 -0.006458618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002261854 -0.000110409 -0.014248279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006908927 -0.008757134 0.000784118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004563926 0.009796724 0.001058875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007089897 0.001016183 -0.000560492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002839535 0.018347168 0.001796490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004436012 -0.021322753 0.003136095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009398141 0.001128624 -0.026523464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006257193 -0.001857854 -0.011815920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000765747 0.001301839 -0.001800689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001893307 -0.000480395 -0.000364430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006508162 0.002313339 0.002994716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013263895 0.006073670 -0.005950051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004668799 -0.000264531 -0.005922663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004529847 -0.009012953 -0.004689345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013534240 -0.001406418 -0.008512826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014848374 0.012899624 0.010566596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018832171 0.005470066 0.011073811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005567009 -0.015734824 -0.000460347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001836783 0.015633322 0.000145323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009600427 0.022239378 0.000267934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005118951 -0.000955769 -0.005024958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004343608 -0.000727411 0.003102309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003851297 0.002956771 0.002963595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004292198 0.000702233 0.005746032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003426929 0.000238959 -0.005126058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004610901 -0.004609400 -0.002906828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003518141 0.000367384 -0.001624021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001443207 0.005117376 0.000485603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003459576 -0.006391564 0.002463685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000839749 0.000144444 -0.004743005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002985000 0.000697724 0.003623136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014618152 -0.000608011 -0.007978491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005668285 -0.014617228 0.003952360</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048970921</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010967817</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">-1196.06304933419</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06314573389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096399697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06314248931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003244578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06314660949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004120178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06314662061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06314666382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06314666555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06314666599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06314666610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06314666607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-1196.06314667</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.181605282111e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.387563044346e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.708674079856e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      286821 IEndB=      286821 NGot=   939524096 MDV=   939342422</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939342422 LenY=   939253772</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="297">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297</array>
                     <array dataType="xsd:string" dictRef="x:label" size="297">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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="297">-18.831648 -18.810521 -18.810076 -18.800897 -18.761313 -10.029551 -10.004528 -9.992352 -9.991211 -9.990660 -9.990453 -9.971440 -9.954228 -9.950729 -9.944673 -9.943546 -9.942869 -9.941364 -9.935982 -9.935257 -9.930748 -9.928552 -9.926283 -9.925753 -9.920283 -9.918621 -1.018886 -0.998505 -0.989438 -0.989163 -0.935315 -0.823869 -0.806537 -0.802282 -0.768798 -0.746690 -0.722463 -0.719832 -0.712063 -0.697198 -0.688006 -0.652013 -0.630191 -0.609414 -0.602645 -0.590955 -0.571075 -0.559503 -0.548310 -0.536863 -0.524975 -0.490871 -0.487385 -0.479684 -0.468293 -0.458898 -0.455798 -0.450564 -0.427518 -0.421175 -0.417827 -0.411692 -0.409060 -0.406166 -0.399525 -0.392991 -0.386578 -0.381053 -0.376645 -0.374158 -0.372456 -0.361875 -0.356346 -0.354005 -0.347099 -0.339985 -0.338876 -0.324355 -0.320651 -0.318985 -0.313367 -0.305768 -0.288260 -0.263394 -0.262544 -0.256927 -0.250782 -0.248048 -0.244896 -0.233006 -0.222719 -0.212865 -0.208206 -0.104158 -0.095018 -0.070687 -0.058079 -0.047165 -0.044797 -0.038084 -0.003692 0.017479 0.017815 0.034141 0.035610 0.038729 0.043248 0.051091 0.076146 0.079908 0.085777 0.090175 0.093902 0.103954 0.109385 0.115077 0.123115 0.126538 0.131735 0.133728 0.138183 0.139613 0.144591 0.149466 0.155340 0.163774 0.172132 0.177495 0.181350 0.184090 0.189333 0.199575 0.205511 0.212930 0.230856 0.232699 0.239773 0.243617 0.245425 0.248458 0.259750 0.263461 0.265462 0.275564 0.278718 0.282312 0.283786 0.287138 0.290167 0.294940 0.296785 0.304196 0.312133 0.314293 0.326879 0.327702 0.333816 0.337235 0.339530 0.346328 0.350638 0.352291 0.355467 0.359164 0.364293 0.369744 0.375984 0.378883 0.384949 0.392253 0.393321 0.399198 0.404386 0.410626 0.414544 0.418097 0.425093 0.432173 0.435579 0.438727 0.447259 0.454576 0.458605 0.462278 0.467176 0.472857 0.474719 0.485782 0.493273 0.504398 0.510358 0.512495 0.522155 0.523006 0.529031 0.554556 0.560453 0.565423 0.569282 0.594271 0.598514 0.604431 0.607696 0.615151 0.615883 0.645341 0.658967 0.661598 0.677579 0.680525 0.687611 0.692706 0.699505 0.718849 0.731827 0.735666 0.745135 0.764449 0.783477 0.795954 0.799282 0.825214 0.831669 0.847083 0.849555 0.860816 0.875181 0.891152 0.896810 0.898201 0.913847 0.918652 0.935024 0.944312 0.955927 0.960122 0.973900 0.979414 0.982516 0.992556 0.997945 1.001537 1.022796 1.031018 1.052315 1.065217 1.075283 1.080253 1.095705 1.116564 1.140606 1.157043 1.178106 1.201130 1.206681 1.222522 1.232701 1.245363 1.309748 1.322213 1.362055 1.411628 1.434945 1.467591 1.489411 1.685930 1.696475 1.712219 1.789773 1.806268 6.166998 22.232058 22.356397 22.378043 22.469984 22.503722 22.521546 22.524487 22.553143 22.565824 22.572360 22.598044 22.633579 22.664669 22.675223 22.680632 22.696620 22.698935 22.748291 22.770933 22.778053 22.788036 41.495222 41.504187 41.532336 41.547486 41.574527</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="297">29.114824 29.116761 29.116771 29.115355 29.116949 15.955460 15.956986 15.954488 15.954547 15.957143 15.957145 15.957477 15.955644 15.951332 15.950786 15.954925 15.953575 15.953923 15.952760 15.952716 15.954066 15.954135 15.952883 15.954315 15.952761 15.954164 2.537825 2.448363 2.584883 2.584316 2.673721 1.561579 1.588137 1.631662 1.285744 1.464291 1.486890 1.704279 1.461435 1.795391 1.711148 1.569618 1.664011 1.713136 1.605544 1.549653 1.628381 1.599398 1.657573 1.613684 1.616559 1.385848 1.699023 1.536280 1.460971 1.415974 1.480921 1.475071 1.672420 1.402759 1.325366 1.287463 1.405464 1.330940 1.428614 1.307468 1.499979 1.201318 1.338874 2.113272 1.578032 1.628789 1.649254 1.616314 1.693201 1.222333 1.499737 2.220567 2.028997 2.215761 1.511879 2.012318 1.675732 1.534197 1.230157 1.618213 1.410312 0.774433 0.984960 2.200395 1.780231 1.766300 1.823392 1.519912 1.571893 1.695201 1.536817 1.508693 1.666228 1.892015 1.786468 1.480939 1.504799 0.903743 0.703522 1.535321 1.584210 1.381693 1.532593 1.647488 1.581359 1.543715 1.312728 1.362675 1.743150 1.640900 1.395515 1.338088 1.461545 1.427162 1.716080 1.640390 1.764465 1.707693 2.032957 1.796846 1.687602 1.829475 1.851602 1.150159 2.284499 1.461899 1.422463 1.255424 1.422481 1.827066 1.509238 1.256293 1.277279 1.465810 1.216152 1.463969 1.471387 1.785750 1.438853 1.583780 1.433527 1.954695 1.522916 1.657908 1.779331 1.725647 1.640792 1.857579 1.835220 1.687095 1.488553 1.613628 1.669381 1.609582 1.864174 1.853641 1.827272 1.751773 1.728606 1.907483 2.217621 2.286598 2.036714 2.023313 2.123874 1.656294 1.717333 2.187516 1.962807 1.882639 1.881753 1.879016 1.644597 1.829135 1.915334 1.907771 1.556182 2.071142 1.978925 1.981493 1.979667 1.822378 1.990933 2.117061 2.054345 2.103824 2.029844 1.992534 1.801768 2.244619 2.254667 2.402739 1.896728 2.622367 2.516728 3.227808 2.877474 2.854195 3.014413 2.410813 2.415605 2.263470 2.566234 2.414233 2.546831 2.555080 2.351138 2.190152 2.675492 2.249841 2.266565 2.184453 2.536460 2.586843 2.554487 2.648477 2.675740 2.536825 2.896864 2.690018 2.977516 2.696858 2.917707 2.719339 2.675498 2.696017 2.590758 2.855540 2.806835 2.769027 2.945529 2.885163 2.829165 2.906878 2.775260 2.801996 2.994968 3.016559 2.808239 2.840757 2.666726 2.921936 2.744277 2.990938 2.605965 2.997284 2.856821 2.751539 2.725243 2.890317 2.773187 3.061640 2.833545 2.889030 3.033298 3.575375 3.068076 3.020110 2.973837 5.130975 5.085676 5.060221 5.426313 5.460262 3.011656 57.406693 57.406301 57.407151 57.408975 57.406239 57.402606 57.406384 57.406423 57.404039 57.406062 57.394214 57.408646 57.401254 57.395456 57.399333 57.401460 57.399888 57.400159 57.387931 57.382093 57.391144 105.845807 105.845599 105.845473 105.842220 105.838650</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.181605282111D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9573.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jul  9 13:58:06 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">Br O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">0.028254 -0.214683 -0.240024 -0.194410 -0.401734 -0.404435 -0.123560 0.399803 0.394458 0.392243 0.020721 0.110453 0.115492 0.093065 -0.408569 -0.343148 -0.344851 -0.512280 0.549520 -0.346973 -0.583685 -0.524965 -0.398518 -0.468891 0.346026 0.366058 -0.927389 0.256894 0.250092 0.248170 0.283311 0.247738 0.252327 0.283921 0.258971 0.228787 0.293403 0.297946 0.359717 0.360746</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-10.02955 -10.00453 -9.99235 -9.99121 -9.99066 -9.99045 -9.97144 -9.95423 -9.95073 -9.94467 -9.94355 -9.94287 -9.94136 -9.93598 -9.93526 -9.93075 -9.92855 -9.92628 -9.92575 -9.92028 -9.91862 -1.01889 -0.99851 -0.98944 -0.98916 -0.93531 -0.82387 -0.80654 -0.80228 -0.76880 -0.74669 -0.72246 -0.71983 -0.71206 -0.69720 -0.68801 -0.65201 -0.63019 -0.60941 -0.60264 -0.59096 -0.57107 -0.55950 -0.54831 -0.53686 -0.52497 -0.49087 -0.48739 -0.47968 -0.46829 -0.45890 -0.45580 -0.45056 -0.42752 -0.42117 -0.41783 -0.41169 -0.40906 -0.40617 -0.39953 -0.39299 -0.38658 -0.38105 -0.37664 -0.37416 -0.37246 -0.36188 -0.35635 -0.35400 -0.34710 -0.33999 -0.33888 -0.32435 -0.32065 -0.31899 -0.31337 -0.30577 -0.28826 -0.26339 -0.26254 -0.25693 -0.25078 -0.24805 -0.24490 -0.23301 -0.22272 -0.21287 -0.20821</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="204">-0.10416 -0.09502 -0.07069 -0.05808 -0.04716 -0.04480 -0.03808 -0.00369 0.01748 0.01781 0.03414 0.03561 0.03873 0.04325 0.05109 0.07615 0.07991 0.08578 0.09017 0.09390 0.10395 0.10939 0.11508 0.12312 0.12654 0.13174 0.13373 0.13818 0.13961 0.14459 0.14947 0.15534 0.16377 0.17213 0.17750 0.18135 0.18409 0.18933 0.19958 0.20551 0.21293 0.23086 0.23270 0.23977 0.24362 0.24542 0.24846 0.25975 0.26346 0.26546 0.27556 0.27872 0.28231 0.28379 0.28714 0.29017 0.29494 0.29678 0.30420 0.31213 0.31429 0.32688 0.32770 0.33382 0.33724 0.33953 0.34633 0.35064 0.35229 0.35547 0.35916 0.36429 0.36974 0.37598 0.37888 0.38495 0.39225 0.39332 0.39920 0.40439 0.41063 0.41454 0.41810 0.42509 0.43217 0.43558 0.43873 0.44726 0.45458 0.45860 0.46228 0.46718 0.47286 0.47472 0.48578 0.49327 0.50440 0.51036 0.51249 0.52215 0.52301 0.52903 0.55456 0.56045 0.56542 0.56928 0.59427 0.59851 0.60443 0.60770 0.61515 0.61588 0.64534 0.65897 0.66160 0.67758 0.68052 0.68761 0.69271 0.69950 0.71885 0.73183 0.73567 0.74513 0.76445 0.78348 0.79595 0.79928 0.82521 0.83167 0.84708 0.84955 0.86082 0.87518 0.89115 0.89681 0.89820 0.91385 0.91865 0.93502 0.94431 0.95593 0.96012 0.97390 0.97941 0.98252 0.99256 0.99794 1.00154 1.02280 1.03102 1.05232 1.06522 1.07528 1.08025 1.09570 1.11656 1.14061 1.15704 1.17811 1.20113 1.20668 1.22252 1.23270 1.24536 1.30975 1.32221 1.36206 1.41163 1.43495 1.46759 1.48941 1.68593 1.69648 1.71222 1.78977 1.80627 6.16700 22.23206 22.35640 22.37804 22.46998 22.50372 22.52155 22.52449 22.55314 22.56582 22.57236 22.59804 22.63358 22.66467 22.67522 22.68063 22.69662 22.69894 22.74829 22.77093 22.77805 22.78804 41.49522 41.50419 41.53234 41.54749 41.57453</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="297">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                            dictRef="x:d"
                            size="3">4.30574811e-01 -8.00935561e-02 -2.06969080e+00</array>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H13Br1O5)]</scalar>
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                         size="3"
                         units="nonsi:debye">0.4305748 -0.0800936 -2.0696908</array>
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               </module>
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                        x3="-3.33249766"
                        y3="0.61892912"
                        z3="-2.76905454"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.62914973"
                        y3="1.45411281"
                        z3="-0.57650119"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.74441458"
                        y3="-3.01912357"
                        z3="-0.40305961"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.57664725"
                        y3="4.55106695"
                        z3="-0.27628884"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.26990335"
                        y3="-4.64096391"
                        z3="0.09541469"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.50680211"
                        y3="1.55416351"
                        z3="-1.93894448"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.88007961"
                        y3="1.5535606"
                        z3="-0.16658799"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.03180121"
                        y3="3.83179835"
                        z3="-0.78489881"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.69465731"
                        y3="-5.95491912"
                        z3="-0.24900893"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.1256999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H13BrO5/c22-10-11-1-4-15-14(7-11)20(25)27-21(15)16-5-2-12(23)8-18(16)26-19-9-13(24)3-6-17(19)21/h1-9,23-24H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,23,24,15,16,17,18,21,22,27,19,25,26,11,8,9,10,12,13,14,7,1,5,6,4,3,2/E:(2,3)(5,6)(8,9)(12,13)(16,17)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:40BrOOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s3s9;s3s10;s2s4s11;s8;s9;s10;s11;s18;s15s19;s12;s13;s16;s17;s5s21s23;s6s22s24;s1s19;s15;s16;s17;s18;s20;s21;s22;s23;s24;s27;s27;s5;s6;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000132858</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H13BrO5)]</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="-6.39252"
                        y3="-0.72121"
                        z3="-1.2060"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.00622"
                        y3="0.1602"
                        z3="1.94819"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.08433"
                        y3="-0.5350"
                        z3="-0.17312"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.82506"
                        y3="0.54593"
                        z3="3.36698"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.10819"
                        y3="4.17026"
                        z3="-0.67848"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.37703"
                        y3="-5.24267"
                        z3="-0.32449"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.23853"
                        y3="0.05139"
                        z3="0.39734"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.16603"
                        y3="0.3025"
                        z3="-0.14725"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.25033"
                        y3="1.11664"
                        z3="0.03944"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.76397"
                        y3="-1.3445"
                        z3="0.13801"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.08116"
                        y3="0.50171"
                        z3="0.90399"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.61076"
                        y3="0.78934"
                        z3="-0.17345"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.14538"
                        y3="-1.57947"
                        z3="-0.08141"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.37199"
                        y3="0.41936"
                        z3="2.21406"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.60054"
                        y3="0.34639"
                        z3="-1.48532"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.89811"
                        y3="2.4920"
                        z3="-0.00726"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.08577"
                        y3="-2.47749"
                        z3="0.19327"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.44659"
                        y3="0.74182"
                        z3="0.66859"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.90193"
                        y3="0.78477"
                        z3="-0.67332"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.96894"
                        y3="0.58949"
                        z3="-1.73504"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.59304"
                        y3="1.77147"
                        z3="-0.41675"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.67544"
                        y3="-2.87357"
                        z3="-0.23475"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.8486"
                        y3="3.49301"
                        z3="-0.24856"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.41015"
                        y3="-3.78237"
                        z3="0.04282"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.2046"
                        y3="3.12562"
                        z3="-0.44789"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.80238"
                        y3="-3.97478"
                        z3="-0.16758"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.34498"
                        y3="1.04315"
                        z3="-0.97938"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.8984"
                        y3="0.19777"
                        z3="-2.31176"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.14531"
                        y3="2.77793"
                        z3="0.16247"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.15658"
                        y3="-2.33047"
                        z3="0.36865"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.1328"
                        y3="0.88415"
                        z3="1.51095"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.3325"
                        y3="0.61893"
                        z3="-2.76906"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.62915"
                        y3="1.45411"
                        z3="-0.5765"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.74442"
                        y3="-3.01912"
                        z3="-0.40306"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.57665"
                        y3="4.55107"
                        z3="-0.27629"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.2699"
                        y3="-4.64096"
                        z3="0.09542"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.5068"
                        y3="1.55416"
                        z3="-1.93894"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.88008"
                        y3="1.55356"
                        z3="-0.16659"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.0318"
                        y3="3.8318"
                        z3="-0.7849"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.69466"
                        y3="-5.95492"
                        z3="-0.24901"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
               </bondArray>
               <formula concise="C 21 H 13 Br 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.1256999999997</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/C21H13BrO5/c22-10-11-1-4-15-14(7-11)20(25)27-21(15)16-5-2-12(23)8-18(16)26-19-9-13(24)3-6-17(19)21/h1-9,23-24H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,23,24,15,16,17,18,21,22,27,19,25,26,11,8,9,10,12,13,14,7,1,5,6,4,3,2/E:(2,3)(5,6)(8,9)(12,13)(16,17)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:40BrOOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s3s9;s3s10;s2s4s11;s8;s9;s10;s11;s18;s15s19;s12;s13;s16;s17;s5s21s23;s6s22s24;s1s19;s15;s16;s17;s18;s20;s21;s22;s23;s24;s27;s27;s5;s6;/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-19369.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=000132858-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">000132858</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">79 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="40">78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000267 0.000059 0.079371 0.019502</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.758345e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2301.2205649647</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">297</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">695</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">297</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="-6.392523"
                                 y3="-0.721206"
                                 z3="-1.206004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.006216"
                                 y3="0.160197"
                                 z3="1.948186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.084329"
                                 y3="-0.534997"
                                 z3="-0.173123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.825056"
                                 y3="0.545934"
                                 z3="3.366981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.108193"
                                 y3="4.170259"
                                 z3="-0.678475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.377034"
                                 y3="-5.242674"
                                 z3="-0.324494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.238526"
                                 y3="0.051392"
                                 z3="0.397339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.166032"
                                 y3="0.302496"
                                 z3="-0.147248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.250327"
                                 y3="1.116638"
                                 z3="0.039438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.763968"
                                 y3="-1.344495"
                                 z3="0.138012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.081158"
                                 y3="0.50171"
                                 z3="0.903993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.610758"
                                 y3="0.78934"
                                 z3="-0.173451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.145382"
                                 y3="-1.579466"
                                 z3="-0.081407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.371985"
                                 y3="0.419355"
                                 z3="2.214064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.600535"
                                 y3="0.346392"
                                 z3="-1.485315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.898105"
                                 y3="2.4920"
                                 z3="-0.007263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.085771"
                                 y3="-2.477491"
                                 z3="0.193273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.446591"
                                 y3="0.741822"
                                 z3="0.668587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.901933"
                                 y3="0.784773"
                                 z3="-0.673321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.968942"
                                 y3="0.589488"
                                 z3="-1.735041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.593041"
                                 y3="1.771468"
                                 z3="-0.41675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.675435"
                                 y3="-2.873569"
                                 z3="-0.234754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.848598"
                                 y3="3.49301"
                                 z3="-0.248564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.410147"
                                 y3="-3.782371"
                                 z3="0.04282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.204605"
                                 y3="3.125623"
                                 z3="-0.447885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.802377"
                                 y3="-3.97478"
                                 z3="-0.167583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.344979"
                                 y3="1.043152"
                                 z3="-0.97938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.898402"
                                 y3="0.197765"
                                 z3="-2.31176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.145312"
                                 y3="2.777926"
                                 z3="0.162467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.156575"
                                 y3="-2.330469"
                                 z3="0.368645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.132803"
                                 y3="0.884153"
                                 z3="1.510945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.332498"
                                 y3="0.618929"
                                 z3="-2.769055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.62915"
                                 y3="1.454113"
                                 z3="-0.576501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.744415"
                                 y3="-3.019124"
                                 z3="-0.40306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.576647"
                                 y3="4.551067"
                                 z3="-0.276289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.269903"
                                 y3="-4.640964"
                                 z3="0.095415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.506802"
                                 y3="1.554164"
                                 z3="-1.938944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.88008"
                                 y3="1.553561"
                                 z3="-0.166588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.031801"
                                 y3="3.831798"
                                 z3="-0.784899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.694657"
                                 y3="-5.954919"
                                 z3="-0.249009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a27 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 13 Br 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.1256999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13BrO5/c22-10-11-1-4-15-14(7-11)20(25)27-21(15)16-5-2-12(23)8-18(16)26-19-9-13(24)3-6-17(19)21/h1-9,23-24H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,23,24,15,16,17,18,21,22,27,19,25,26,11,8,9,10,12,13,14,7,1,5,6,4,3,2/E:(2,3)(5,6)(8,9)(12,13)(16,17)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:40BrOOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s3s9;s3s10;s2s4s11;s8;s9;s10;s11;s18;s15s19;s12;s13;s16;s17;s5s21s23;s6s22s24;s1s19;s15;s16;s17;s18;s20;s21;s22;s23;s24;s27;s27;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 7.177096 0.000000 9.534791 3.812442 0.000000 6.586318 2.338793 6.148399 0.000000 11.596109 6.317302 4.841809 8.043935 0.000000 9.905850 6.327398 4.762919 8.049381 9.577344 0.000000 6.865743 1.573805 2.961060 3.649893 5.752979 5.755119 0.000000 5.430022 2.399222 4.332163 3.583766 6.561954 6.582829 1.527223 0.000000 7.958766 2.477297 2.477225 4.566862 4.243513 6.468598 1.512145 2.556652 0.000000 7.308230 2.476694 2.477129 4.550056 6.501000 4.244019 1.513883 2.553204 2.510665 0.000000 4.953330 2.347840 5.377471 2.476662 7.366853 7.374456 2.416696 1.407924 3.496339 3.477059 0.000000 9.187327 3.427203 1.406463 5.680700 3.732020 6.038430 2.549089 3.808129 1.415351 2.839171 4.822623 0.000000 8.654314 3.431479 1.407462 5.672132 6.104789 3.678566 2.554407 3.809407 2.843361 1.418330 4.813102 2.415841 0.000000 6.180902 1.415337 5.144724 1.245196 7.243508 7.249689 2.455531 2.373155 3.477315 3.461713 1.491977 4.658257 4.651488 0.000000 4.917411 3.790178 4.944355 4.861584 6.918275 6.957458 2.648312 1.407531 3.323487 3.329439 2.442113 4.433078 4.439795 3.707150 0.000000 8.056980 3.174726 3.737619 4.752715 3.683985 7.881183 2.560335 3.012339 1.420515 3.841587 3.696978 2.420713 4.258877 3.792553 3.609913 0.000000 6.694597 3.169140 3.735915 4.715786 7.908341 3.738947 2.557745 3.001874 3.837523 1.417318 3.655452 4.251816 2.420732 3.758944 3.617524 5.069918 0.000000 3.785902 3.716429 6.707582 3.154216 8.404970 8.409222 3.759037 2.461614 4.753667 4.728957 1.406228 6.115780 6.100904 2.607005 2.864189 4.732471 4.678142 0.000000 2.958845 4.736983 7.127401 4.549121 8.696187 8.710753 4.339074 2.827454 5.211904 5.192560 2.425544 6.531848 6.519970 3.856314 2.479505 5.137959 5.094747 1.417709 0.000000 3.703877 4.746388 6.351861 5.228862 8.001506 8.036368 3.889016 2.419491 4.607482 4.602525 2.785743 5.797547 5.796135 4.263173 1.412089 4.643148 4.630057 2.455358 1.426835 0.000000 10.322201 4.598235 2.374431 6.721185 2.467403 7.119366 3.856705 4.987914 2.474918 4.245072 5.962649 1.410195 3.665642 5.779349 5.490529 2.819490 5.653268 7.196843 7.563996 6.796660 0.000000 9.370371 4.600023 2.374850 6.702232 7.201750 2.389509 3.859205 4.985169 4.245923 2.476031 5.942595 3.663993 1.406831 5.763824 5.496906 5.656853 2.822117 7.167027 7.539070 6.789891 4.738301 0.000000 9.305503 4.401555 4.213972 5.937437 2.397761 8.751982 3.854122 4.390631 2.467391 4.972657 5.071415 2.810046 5.083900 5.087637 4.829832 1.401315 6.291573 6.037320 6.370524 5.817967 2.456639 6.420061 0.000000 7.563505 4.398593 4.212282 5.897491 8.800008 2.477105 3.853943 4.382534 4.970533 2.465257 5.030067 5.078386 2.807003 5.054186 4.839909 6.293516 1.404024 5.977820 6.321843 5.804497 6.417721 2.456522 7.421941 0.000000 10.367145 4.984404 3.672887 6.819493 1.400324 8.410023 4.354644 5.211804 2.844768 5.126591 6.054072 2.426146 4.836747 5.946010 5.647102 2.432194 6.529360 7.153141 7.485538 6.797164 1.409109 6.026255 1.418963 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H13BrO5</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="5.70049"
                                 y3="0.214501"
                                 z3="-0.582946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.979055"
                                 y3="-0.186355"
                                 z3="2.01199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.81933"
                                 y3="0.704336"
                                 z3="-0.370072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.679547"
                                 y3="-0.685605"
                                 z3="3.583531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.126701"
                                 y3="-3.921884"
                                 z3="-0.946245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.770088"
                                 y3="5.349052"
                                 z3="-0.475467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.081609"
                                 y3="-0.075182"
                                 z3="0.445469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.343149"
                                 y3="-0.429455"
                                 z3="0.024794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.131881"
                                 y3="-1.070013"
                                 z3="0.005217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.482714"
                                 y3="1.35168"
                                 z3="0.137213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.148362"
                                 y3="-0.682602"
                                 z3="1.151647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.442446"
                                 y3="-0.649947"
                                 z3="-0.32521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.82011"
                                 y3="1.681064"
                                 z3="-0.201223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.337097"
                                 y3="-0.53833"
                                 z3="2.395443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.886571"
                                 y3="-0.516328"
                                 z3="-1.270693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.87523"
                                 y3="-2.467102"
                                 z3="-0.006412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.562754"
                                 y3="2.422638"
                                 z3="0.261762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.508507"
                                 y3="-1.02026"
                                 z3="1.035593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.073036"
                                 y3="-1.107691"
                                 z3="-0.261929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.250688"
                                 y3="-0.857306"
                                 z3="-1.400748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.467323"
                                 y3="-1.562869"
                                 z3="-0.649018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.242091"
                                 y3="3.007716"
                                 z3="-0.403955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.870023"
                                 y3="-3.401073"
                                 z3="-0.325427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.950298"
                                 y3="3.757668"
                                 z3="0.064819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.174516"
                                 y3="-2.941202"
                                 z3="-0.642088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.302229"
                                 y3="4.045443"
                                 z3="-0.265426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.515077"
                                 y3="-1.469686"
                                 z3="-0.441623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.270174"
                                 y3="-0.326496"
                                 z3="-2.155064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.873083"
                                 y3="-2.824031"
                                 z3="0.253558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.475962"
                                 y3="2.202393"
                                 z3="0.529255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.108164"
                                 y3="-1.202544"
                                 z3="1.934424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.698558"
                                 y3="-0.921921"
                                 z3="-2.399478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.460837"
                                 y3="-1.17501"
                                 z3="-0.89852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.279705"
                                 y3="3.226436"
                                 z3="-0.664246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.672303"
                                 y3="-4.475837"
                                 z3="-0.326116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.218176"
                                 y3="4.566812"
                                 z3="0.172994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.721981"
                                 y3="-1.999789"
                                 z3="-1.381977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.94103"
                                 y3="-2.008782"
                                 z3="0.415944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.01149"
                                 y3="-3.520377"
                                 z3="-1.132993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.04798"
                                 y3="6.012267"
                                 z3="-0.343804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a27 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 13 Br 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.1256999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13BrO5/c22-10-11-1-4-15-14(7-11)20(25)27-21(15)16-5-2-12(23)8-18(16)26-19-9-13(24)3-6-17(19)21/h1-9,23-24H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,23,24,15,16,17,18,21,22,27,19,25,26,11,8,9,10,12,13,14,7,1,5,6,4,3,2/E:(2,3)(5,6)(8,9)(12,13)(16,17)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:40BrOOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s3s9;s3s10;s2s4s11;s8;s9;s10;s11;s18;s15s19;s12;s13;s16;s17;s5s21s23;s6s22s24;s1s19;s15;s16;s17;s18;s20;s21;s22;s23;s24;s27;s27;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2115588 0.0891873 0.0716160</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= 17578 NPrTT= 91116 LenC2= 15100 LenP2D= 47600.</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= 297 RedAO= T EigKep= 3.89D-04 NBF= 297</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297</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= 285 286 286 286 286 MxSgAt= 40 MxSgA2= 40.</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">-1195.67743389257</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.59584376308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.081590129491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.84607904881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250235285730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.85996225829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013883209474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.01824192863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158279670342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.05954168321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041299754578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06224301532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002701332112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06301682315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000773807836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06310180493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084981780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06310633735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004532412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06310677103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000433682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06310694812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06310695457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06310695590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06310695602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.06310695604</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">-1196.06310696</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">1.181605458368e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.387563677533e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.708674547245e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      287305 IEndB=      287305 NGot=   939524096 MDV=   939341938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939341938 LenY=   939253288</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523395 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 750000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">122 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 7.26D+02 1.34D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 122 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.91D+02 2.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 6.96D-01 1.04D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 8.38D-04 2.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 1.76D-07 3.92D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 2.40D-11 2.59D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 5.94D-15 4.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 619 with 123 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 274.51 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">350.848 15.732 297.687 22.453 -3.045 175.004</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">624.705 19.217 548.554 71.236 -15.911 368.881</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">PT7686.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jul  9 14:30:15 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-18.83165 -18.81052 -18.81007 -18.80091 -18.76132 -10.02956 -10.00453 -9.99234 -9.99120 -9.99065 -9.99045 -9.97144 -9.95422 -9.95075 -9.94467 -9.94355 -9.94286 -9.94137 -9.93597 -9.93525 -9.93074 -9.92855 -9.92627 -9.92575 -9.92028 -9.91862 -1.01889 -0.99851 -0.98943 -0.98916 -0.93532 -0.82388 -0.80653 -0.80228 -0.76880 -0.74669 -0.72246 -0.71983 -0.71206 -0.69720 -0.68800 -0.65201 -0.63019 -0.60941 -0.60264 -0.59095 -0.57107 -0.55950 -0.54831 -0.53686 -0.52498 -0.49086 -0.48738 -0.47968 -0.46829 -0.45890 -0.45580 -0.45056 -0.42751 -0.42117 -0.41782 -0.41169 -0.40906 -0.40616 -0.39952 -0.39299 -0.38658 -0.38105 -0.37664 -0.37416 -0.37245 -0.36187 -0.35634 -0.35400 -0.34710 -0.33999 -0.33888 -0.32435 -0.32065 -0.31899 -0.31336 -0.30577 -0.28826 -0.26339 -0.26254 -0.25692 -0.25078 -0.24805 -0.24489 -0.23301 -0.22272 -0.21286 -0.20820</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="204">-0.10416 -0.09502 -0.07068 -0.05808 -0.04716 -0.04479 -0.03808 -0.00369 0.01748 0.01782 0.03411 0.03560 0.03872 0.04326 0.05110 0.07616 0.07990 0.08577 0.09017 0.09390 0.10396 0.10939 0.11508 0.12312 0.12653 0.13173 0.13373 0.13818 0.13961 0.14458 0.14947 0.15535 0.16378 0.17214 0.17750 0.18134 0.18410 0.18934 0.19957 0.20551 0.21293 0.23089 0.23270 0.23978 0.24363 0.24545 0.24846 0.25976 0.26346 0.26548 0.27558 0.27873 0.28232 0.28380 0.28714 0.29017 0.29496 0.29682 0.30423 0.31215 0.31429 0.32690 0.32770 0.33381 0.33725 0.33955 0.34640 0.35065 0.35228 0.35547 0.35918 0.36430 0.36976 0.37600 0.37890 0.38496 0.39227 0.39333 0.39923 0.40443 0.41062 0.41458 0.41810 0.42509 0.43218 0.43557 0.43872 0.44727 0.45456 0.45861 0.46228 0.46719 0.47284 0.47473 0.48578 0.49328 0.50438 0.51036 0.51249 0.52213 0.52302 0.52906 0.55455 0.56045 0.56543 0.56928 0.59432 0.59852 0.60444 0.60770 0.61514 0.61588 0.64532 0.65895 0.66164 0.67758 0.68055 0.68761 0.69271 0.69950 0.71887 0.73184 0.73567 0.74516 0.76446 0.78348 0.79594 0.79928 0.82523 0.83166 0.84707 0.84956 0.86080 0.87518 0.89117 0.89681 0.89820 0.91385 0.91866 0.93502 0.94433 0.95594 0.96012 0.97391 0.97942 0.98252 0.99258 0.99794 1.00155 1.02282 1.03104 1.05233 1.06524 1.07528 1.08026 1.09570 1.11657 1.14061 1.15709 1.17815 1.20114 1.20668 1.22253 1.23271 1.24545 1.30976 1.32222 1.36205 1.41159 1.43494 1.46759 1.48940 1.68594 1.69649 1.71223 1.78979 1.80628 6.16699 22.23206 22.35640 22.37805 22.46998 22.50373 22.52155 22.52450 22.55315 22.56583 22.57237 22.59805 22.63359 22.66468 22.67522 22.68064 22.69663 22.69894 22.74829 22.77094 22.77805 22.78804 41.49523 41.50419 41.53233 41.54749 41.57452</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">Br O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.029696 -0.220455 -0.271330 -0.210797 -0.423030 -0.423399 -0.073589 0.301644 0.355093 0.350755 0.092105 0.157197 0.155572 0.095770 -0.397804 -0.332133 -0.321726 -0.515009 0.541585 -0.334625 -0.545547 -0.510982 -0.393578 -0.431147 0.314666 0.323981 -0.868510 0.261678 0.247119 0.248964 0.276419 0.243955 0.258820 0.286179 0.257870 0.228921 0.289421 0.293028 0.361398 0.361216</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Br O O O O O C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.029696 -0.220455 -0.271330 -0.210797 -0.061631 -0.062183 -0.073589 0.301644 0.355093 0.350755 0.092105 0.157197 0.155572 0.095770 -0.136126 -0.085014 -0.072763 -0.238589 0.541585 -0.090670 -0.286727 -0.224803 -0.135708 -0.202226 0.314666 0.323981 -0.286061</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">-2.44751515e-01 9.06172595e-02 -2.09930369e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.50848318e+02 1.57320349e+01 2.97686957e+02 2.24532435e+01 -3.04528709e+00 1.75003716e+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">-4.5484 -0.0006 -0.0004 -0.0002 0.9250 3.9904 19.2558 22.7833 31.8036</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">19.2151 22.7809 31.7188 49.5866 55.2147 66.0071 99.2609 127.4766 139.3630 172.5746 178.7522 189.6096 214.4183 241.6175 263.1141 272.3523 299.9428 319.8790 330.9716 341.9758 362.7095 366.4803 374.0669 377.7014 412.3257 417.7675 456.8740 461.9758 468.4896 485.5648 504.1506 523.9803 552.4020 588.5661 590.9298 597.0948 602.7772 611.5621 621.4270 655.1680 679.8890 703.1289 710.1153 717.8621 735.6399 744.3714 747.8066 762.4675 774.6582 805.1596 827.4942 838.5345 845.4121 859.6434 865.3950 885.1911 914.7062 917.7907 933.5805 943.7452 949.2143 959.1595 974.9531 977.3091 1030.3938 1081.3595 1098.4790 1102.4125 1117.1726 1132.5810 1147.1636 1158.3074 1164.2033 1176.5759 1191.8549 1210.5057 1218.6771 1231.9011 1256.4219 1266.7085 1277.9676 1282.1796 1291.1046 1310.6135 1394.1837 1397.0157 1408.5021 1430.4954 1431.3567 1452.1079 1460.7060 1485.2079 1495.7307 1500.2978 1581.9709 1595.3601 1602.8516 1625.2056 1628.9204 1646.5297 1682.5197 3068.6485 3128.7948 3133.7904 3143.9380 3146.0838 3148.1072 3152.6700 3154.4168 3158.1871 3182.8790 3189.8945 3582.6228 3585.5214</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">9.9373 7.7093 5.5241 7.8265 8.3075 10.6281 5.1676 5.8144 5.5640 6.0626 6.9593 6.2478 6.7749 9.5532 5.0402 6.4134 5.8834 8.0228 5.2763 5.6958 3.7826 1.1310 2.2186 1.6601 4.4990 3.3629 3.3881 4.1334 3.8000 4.8233 8.1030 6.8885 6.4058 7.1824 8.4701 7.6137 4.4626 4.1596 4.5870 5.9572 4.7143 5.8535 6.2213 3.4770 7.8980 7.9142 6.5084 4.8948 2.6075 1.6631 1.8161 1.6722 1.5495 2.6592 1.5752 1.9796 4.5532 5.0062 1.5406 1.4330 4.6169 1.3759 2.2113 1.7026 4.2747 2.6448 1.3623 1.8650 1.9018 1.5952 1.3811 1.5530 1.3163 1.9285 1.7259 1.1490 1.7624 2.2954 2.4594 4.5215 4.3013 1.6474 1.9453 2.1231 6.3826 7.0471 7.3582 4.0654 4.1011 4.0902 1.1380 3.1098 3.1429 3.1674 7.2251 8.1027 7.8705 7.3810 7.0197 7.2560 12.9811 1.0576 1.0883 1.0888 1.0897 1.0935 1.0923 1.1107 1.0962 1.0970 1.0956 1.0930 1.0661 1.0662</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0022 0.0024 0.0033 0.0113 0.0149 0.0273 0.0300 0.0557 0.0637 0.1064 0.1310 0.1323 0.1835 0.3286 0.2056 0.2803 0.3119 0.4837 0.3405 0.3925 0.2932 0.0895 0.1829 0.1395 0.4507 0.3458 0.4167 0.5198 0.4914 0.6700 1.2134 1.1143 1.1517 1.4659 1.7427 1.5993 0.9553 0.9166 1.0437 1.5066 1.2839 1.7050 1.8484 1.0557 2.5182 2.5837 2.1444 1.6766 0.9219 0.6352 0.7327 0.6928 0.6525 1.1578 0.6950 0.9139 2.2446 2.4846 0.7911 0.7520 2.4509 0.7458 1.2384 0.9581 2.6740 1.8221 0.9685 1.3354 1.3985 1.2056 1.0709 1.2276 1.0511 1.5729 1.4445 0.9920 1.5421 2.0524 2.2874 4.2745 4.1389 1.5957 1.9106 2.1486 7.3095 8.1033 8.6007 4.9015 4.9505 5.0815 1.4306 4.0416 4.1427 4.2005 10.6535 12.1506 11.9135 11.4863 10.9741 11.5901 21.6511 5.8676 6.2772 6.3000 6.3463 6.3768 6.3780 6.5041 6.4263 6.4465 6.5397 6.5530 8.0623 8.0757</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.5336 0.5182 0.4568 1.9448 2.1799 0.9329 1.3977 0.6444 0.0732 1.6110 3.6185 1.8184 5.7170 1.3854 4.6666 1.7630 1.1662 2.3091 0.2809 24.5112 6.6590 137.6402 49.2674 96.7253 24.1224 0.4933 13.8634 21.5381 3.6888 13.2680 11.5998 43.9517 11.7980 8.3601 3.6094 12.3042 57.6744 1.5104 4.0527 20.1445 12.7233 4.4972 22.1631 1.9790 9.9474 2.0168 43.8231 4.9911 122.2116 14.9442 17.4381 59.9553 15.0476 10.3277 40.0259 4.3253 11.8915 0.1327 7.2606 6.4725 7.0406 2.3200 57.7890 38.3768 180.4772 81.0096 46.6322 236.3899 51.3214 439.3710 110.5897 68.7437 21.0076 17.5354 58.4814 41.0637 15.4421 3.7950 57.5842 4.3799 28.6623 1.3370 29.0517 67.9339 10.1259 84.6042 27.1822 17.1860 126.8296 80.6921 8.0660 4.8965 95.5056 37.9623 24.2140 16.9289 118.5926 20.3758 313.6671 79.5707 362.4289 13.8742 10.2904 5.9430 7.1455 2.5490 2.5795 1.5145 7.6014 6.5261 3.2399 0.1583 67.0356 63.1733</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">35 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a27 a38" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H13BrO5/c22-10-11-1-4-15-14(7-11)20(25)27-21(15)16-5-2-12(23)8-18(16)26-19-9-13(24)3-6-17(19)21/h1-9,23-24H,10H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
