<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100860</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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="0.0014"
                        y3="3.4320"
                        z3="-0.6586"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.0017"
                        y3="-3.0311"
                        z3="2.2322"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-3.0617"
                        y3="-1.8666"
                        z3="-1.6666"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="3.0599"
                        y3="-1.8686"
                        z3="-1.6671"/>
                  <atom elementType="Br"
                        id="a5"
                        x3="3.0846"
                        y3="2.1720"
                        z3="1.3995"/>
                  <atom elementType="Br"
                        id="a6"
                        x3="-3.0826"
                        y3="2.1747"
                        z3="1.3991"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0006"
                        y3="-1.2049"
                        z3="0.0839"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2082"
                        y3="-0.5158"
                        z3="-0.0264"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.2078"
                        y3="-0.5168"
                        z3="-0.0263"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2075"
                        y3="0.8615"
                        z3="-0.2470"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2085"
                        y3="0.8606"
                        z3="-0.2468"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.0008"
                        y3="1.5498"
                        z3="-0.3572"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.0011"
                        y3="-2.6825"
                        z3="0.3200"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.5030"
                        y3="-1.2569"
                        z3="0.0923"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5019"
                        y3="-1.2592"
                        z3="0.0920"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.5202"
                        y3="1.5749"
                        z3="-0.3613"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.5186"
                        y3="1.5769"
                        z3="-0.3617"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.8582"
                        y3="-3.2072"
                        z3="-0.1009"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.8608"
                        y3="-3.2065"
                        z3="-0.1012"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.4603"
                        y3="-2.1372"
                        z3="0.7359"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.3259"
                        y3="-0.6718"
                        z3="0.5059"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.4585"
                        y3="-2.1396"
                        z3="0.7353"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.3253"
                        y3="-0.6750"
                        z3="0.5058"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.3329"
                        y3="0.9781"
                        z3="-0.7782"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.4883"
                        y3="2.4585"
                        z3="-1.0025"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.3317"
                        y3="0.9808"
                        z3="-0.7785"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.4859"
                        y3="2.4604"
                        z3="-1.0029"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
               </bondArray>
               <formula concise="C 11 H 10 Br 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">611.5417000000003</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/C11H10Br6/c12-1-6-7(2-13)9(4-15)11(17)10(5-16)8(6)3-14/h1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,17,16,7,8,9,10,11,12,2,3,4,6,5,1/E:(2,3)(4,5)(7,8)(9,10)(13,14)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27BrBrBrBrBrBrC3C3C3C3C3C3CCCCCHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s10s11;s2s7;s3s8;s4s9;s5s11;s6s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/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-6998.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=000100860.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">000100860</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            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 cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">79 79 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">12 13 14 15 16 17 8 9 13 10 14 11 15 12 17 12 16 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.9062 1.9437 1.9436 1.9435 1.9431 1.9432 1.3947 1.3949 1.4963 1.3949 1.4966 1.3949 1.4966 1.395 1.498 1.3949 1.498 1.0913 1.0914 1.0913 1.0911 1.0912 1.0911 1.0911 1.0922 1.091 1.0921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">8 8 9 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 2 2 2 7 7 18 3 3 3 8 8 20 4 4 4 9 9 22 5 5 5 11 11 24 6 6 6 10 10 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 13 13 10 14 14 11 15 15 12 17 17 12 16 16 10 11 11 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">120.0049 120.0045 119.9906 119.9949 119.8772 120.128 120.0002 119.8754 120.1243 120.0093 118.897 121.0936 119.9969 118.906 121.0971 119.9986 120.0076 119.9938 109.4101 107.0649 107.0573 114.4358 114.4241 103.9204 109.4058 106.9723 107.1249 114.3533 114.6457 103.7985 109.4059 106.9791 107.1266 114.3567 114.6399 103.7928 109.367 107.3366 106.9705 114.8737 113.8957 103.8835 109.3646 107.3355 106.9672 114.8746 113.8967 103.8883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">9 9 13 13 8 8 13 13 8 8 8 9 9 9 7 7 14 14 7 7 7 10 10 10 7 7 15 15 7 7 7 11 11 11 8 8 17 17 8 8 8 12 12 12 9 9 16 16 9 9 9 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 12 12 12 12 17 17 17 17 17 17 12 12 12 12 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">10 14 10 14 11 15 11 15 2 18 19 2 18 19 12 17 12 17 3 20 21 3 20 21 12 16 12 16 4 22 23 4 22 23 1 11 1 11 6 26 27 6 26 27 1 10 1 10 5 24 25 5 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">0.0039 -179.9995 -179.9753 0.0213 0.0015 -179.9768 179.9808 0.0024 -89.997 149.8805 30.108 90.0238 -30.0988 -149.8713 -0.0054 179.9916 179.998 -0.0049 -89.9967 29.9484 149.6651 89.9998 -150.0551 -30.3383 -0.0054 -179.9956 179.9728 -0.0173 90.0032 -29.953 -149.6602 -89.9751 150.0687 30.3615 -179.9976 0.0015 0.0054 -179.9955 90.0058 -30.7302 -150.3873 -89.9971 149.2668 29.6098 -179.9969 0.0039 -0.007 179.9939 -90.0028 30.7358 150.3849 90.0071 -149.2542 -29.6051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6786 NPrTT= 31173 LenC2= 6656 LenP2D= 22265.</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= 196 RedAO= T EigKep= 1.92D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 7 out of a maximum of 139</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="75">0.00793 0.00802 0.00811 0.00814 0.00943 0.01500 0.01576 0.01623 0.01704 0.01783 0.01906 0.02135 0.02157 0.02644 0.04970 0.06945 0.06946 0.06953 0.06968 0.07121 0.07155 0.07187 0.07221 0.07579 0.11437 0.15901 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16124 0.16273 0.16279 0.16297 0.16316 0.16631 0.17758 0.20680 0.22211 0.22216 0.22260 0.22261 0.24543 0.24915 0.24934 0.24960 0.24982 0.24983 0.24990 0.25057 0.31959 0.32530 0.32591 0.32708 0.32736 0.34485 0.34563 0.34622 0.34660 0.34664 0.34673 0.34684 0.34694 0.34709 0.34959 0.38228 0.42797 0.42860 0.46473 0.46477 0.48965 0.54499</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.54095426D-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">0.00083104 0.00000033</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000054 0.00000045</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="129">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="129">3.70964 3.89555 3.89357 3.89356 3.88159 3.88159 2.69514 2.69514 2.83594 2.70477 2.83749 2.70477 2.83749 2.68475 2.83311 2.68475 2.83311 2.07391 2.07391 2.07379 2.07355 2.07379 2.07355 2.07412 2.07252 2.07412 2.07252 2.09432 2.09391 2.09392 2.10148 2.09373 2.08691 2.10147 2.09374 2.08690 2.06317 2.09492 2.12435 2.06318 2.09492 2.12434 2.07091 2.07091 2.14085 1.95702 1.81151 1.81151 1.97981 1.97980 1.90967 1.95202 1.81356 1.81465 1.97785 1.98079 1.91094 1.95201 1.81356 1.81465 1.97785 1.98080 1.91093 1.94854 1.81915 1.80446 1.97894 1.97111 1.92800 1.94855 1.81914 1.80446 1.97894 1.97111 1.92799 0.06616 -3.02553 -3.02674 0.16475 -0.06615 3.02556 3.02676 -0.16472 -1.59513 2.64292 0.45000 1.59514 -0.45000 -2.64292 -0.03549 3.06537 3.05639 -0.12593 -1.60561 0.43737 2.63122 1.58547 -2.65474 -0.46089 0.03546 -3.06539 -3.05644 0.12589 1.60562 -0.43736 -2.63121 -1.58544 2.65477 0.46092 -3.10128 0.00504 0.08176 -3.09510 1.54826 -0.50020 -2.71030 -1.63553 2.59920 0.38910 3.10129 -0.00502 -0.08176 3.09511 -1.54829 0.50017 2.71028 1.63551 -2.59922 -0.38911</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="129">0.00000 0.00004 0.00003 0.00003 0.00001 0.00001 0.00006 0.00006 0.00002 -0.00004 -0.00001 -0.00004 -0.00001 0.00006 0.00000 0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00003 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="129">-0.00003 -0.00007 -0.00010 -0.00010 -0.00013 -0.00013 0.00000 0.00001 0.00005 -0.00008 0.00000 -0.00008 0.00000 -0.00005 -0.00004 -0.00005 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00003 -0.00003 0.00003 0.00003 0.00000 0.00013 -0.00014 0.00000 0.00013 -0.00014 0.00005 -0.00014 0.00010 0.00005 -0.00014 0.00010 0.00004 0.00004 -0.00006 0.00004 -0.00007 -0.00007 0.00008 0.00008 -0.00009 -0.00003 0.00006 -0.00012 0.00010 0.00003 -0.00006 -0.00003 0.00006 -0.00012 0.00010 0.00004 -0.00006 -0.00005 -0.00013 0.00008 0.00000 0.00017 -0.00009 -0.00005 -0.00013 0.00008 -0.00001 0.00017 -0.00009 -0.00012 0.00030 -0.00069 -0.00027 0.00012 -0.00031 0.00069 0.00026 0.00027 0.00028 0.00027 -0.00029 -0.00028 -0.00030 -0.00018 0.00013 -0.00060 -0.00028 -0.00074 -0.00062 -0.00059 -0.00033 -0.00020 -0.00017 0.00019 -0.00013 0.00061 0.00029 0.00074 0.00062 0.00059 0.00032 0.00020 0.00017 -0.00010 0.00051 -0.00041 0.00020 -0.00051 -0.00031 -0.00034 -0.00020 0.00001 -0.00002 0.00010 -0.00051 0.00041 -0.00020 0.00052 0.00032 0.00035 0.00020 -0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="129">-0.00007 0.00027 0.00027 0.00028 0.00020 0.00020 0.00008 0.00008 -0.00006 0.00002 -0.00008 0.00002 -0.00008 0.00014 0.00000 0.00014 0.00000 0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00001 -0.00004 0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 0.00005 0.00005 -0.00011 -0.00013 0.00009 0.00009 0.00000 0.00000 -0.00004 -0.00002 0.00007 -0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00007 -0.00001 0.00002 -0.00002 -0.00003 -0.00012 0.00003 0.00010 0.00008 -0.00006 -0.00003 -0.00012 0.00003 0.00011 0.00008 -0.00006 -0.00003 0.00008 0.00011 0.00001 0.00003 -0.00008 -0.00011 -0.00001 -0.00004 0.00003 0.00000 0.00006 -0.00004 -0.00007 -0.00001 0.00019 0.00006 0.00017 0.00004 -0.00025 -0.00017 -0.00021 -0.00023 -0.00015 -0.00019 -0.00020 -0.00006 -0.00017 -0.00004 0.00025 0.00017 0.00021 0.00022 0.00014 0.00018 -0.00037 -0.00050 -0.00023 -0.00036 -0.00033 -0.00034 -0.00032 -0.00047 -0.00048 -0.00046 0.00037 0.00050 0.00023 0.00036 0.00033 0.00034 0.00032 0.00047 0.00048 0.00046</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="129">-0.00010 0.00020 0.00017 0.00017 0.00007 0.00007 0.00009 0.00009 -0.00001 -0.00006 -0.00008 -0.00006 -0.00008 0.00009 -0.00004 0.00010 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00005 0.00004 0.00001 0.00013 -0.00017 0.00001 0.00013 -0.00016 0.00010 -0.00017 0.00007 0.00010 -0.00017 0.00007 0.00009 0.00009 -0.00016 -0.00008 0.00002 0.00003 0.00007 0.00007 -0.00012 -0.00006 0.00013 -0.00013 0.00012 0.00001 -0.00009 -0.00006 0.00013 -0.00013 0.00012 0.00001 -0.00010 -0.00018 -0.00010 0.00018 0.00008 0.00011 -0.00011 -0.00018 -0.00010 0.00018 0.00008 0.00011 -0.00011 -0.00004 0.00040 -0.00068 -0.00023 0.00004 -0.00042 0.00068 0.00022 0.00031 0.00028 0.00033 -0.00033 -0.00035 -0.00030 0.00001 0.00018 -0.00042 -0.00025 -0.00099 -0.00078 -0.00080 -0.00055 -0.00035 -0.00036 -0.00001 -0.00019 0.00043 0.00026 0.00099 0.00079 0.00080 0.00055 0.00034 0.00035 -0.00047 0.00001 -0.00064 -0.00016 -0.00084 -0.00065 -0.00066 -0.00066 -0.00047 -0.00048 0.00047 -0.00001 0.00064 0.00016 0.00085 0.00066 0.00067 0.00067 0.00048 0.00048</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="129">3.70954 3.89575 3.89374 3.89373 3.88166 3.88166 2.69523 2.69523 2.83593 2.70471 2.83741 2.70471 2.83741 2.68484 2.83307 2.68485 2.83307 2.07390 2.07390 2.07381 2.07354 2.07380 2.07353 2.07411 2.07252 2.07411 2.07252 2.09426 2.09396 2.09397 2.10149 2.09387 2.08674 2.10149 2.09387 2.08674 2.06328 2.09475 2.12442 2.06328 2.09476 2.12441 2.07099 2.07100 2.14069 1.95694 1.81153 1.81153 1.97988 1.97987 1.90954 1.95196 1.81369 1.81452 1.97797 1.98081 1.91085 1.95196 1.81368 1.81453 1.97798 1.98081 1.91084 1.94837 1.81905 1.80464 1.97902 1.97122 1.92789 1.94837 1.81905 1.80464 1.97902 1.97123 1.92788 0.06612 -3.02512 -3.02742 0.16452 -0.06611 3.02515 3.02744 -0.16449 -1.59482 2.64320 0.45033 1.59481 -0.45035 -2.64322 -0.03548 3.06556 3.05597 -0.12618 -1.60660 0.43658 2.63042 1.58491 -2.65509 -0.46125 0.03545 -3.06558 -3.05601 0.12614 1.60661 -0.43658 -2.63041 -1.58489 2.65511 0.46127 -3.10175 0.00505 0.08112 -3.09526 1.54741 -0.50085 -2.71096 -1.63619 2.59873 0.38862 3.10176 -0.00504 -0.08112 3.09527 -1.54743 0.50083 2.71095 1.63618 -2.59874 -0.38863</array>
                     </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">0.000074 0.000024 0.003688 0.000831</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">-2.537739e-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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">12 13 14 15 16 17 8 9 13 10 14 11 15 12 17 12 16 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.9631 2.0614 2.0604 2.0604 2.054 2.054 1.4262 1.4262 1.5007 1.4313 1.5015 1.4313 1.5015 1.4207 1.4992 1.4207 1.4992 1.0975 1.0975 1.0974 1.0973 1.0974 1.0973 1.0976 1.0967 1.0976 1.0967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">8 8 9 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 2 2 2 7 7 18 3 3 3 8 8 20 4 4 4 9 9 22 5 5 5 11 11 24 6 6 6 10 10 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 13 13 10 14 14 11 15 15 12 17 17 12 16 16 10 11 11 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">119.9958 119.9723 119.973 120.4058 119.9621 119.5709 120.4056 119.9624 119.5707 118.2111 120.0301 121.7161 118.2113 120.0303 121.7158 118.6541 118.6542 122.6617 112.1289 103.7917 103.7917 113.4348 113.4343 109.4159 111.8425 103.9092 103.9717 113.3223 113.4911 109.4887 111.8421 103.9092 103.972 113.3227 113.4912 109.4884 111.6434 104.2294 103.3879 113.3852 112.9363 110.4663 111.6437 104.2293 103.3878 113.3852 112.9366 110.4659</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">9 9 13 13 8 8 13 13 8 8 8 9 9 9 7 7 14 14 7 7 7 10 10 10 7 7 15 15 7 7 7 11 11 11 8 8 17 17 8 8 8 12 12 12 9 9 16 16 9 9 9 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 12 12 12 12 17 17 17 17 17 17 12 12 12 12 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">10 14 10 14 11 15 11 15 2 18 19 2 18 19 12 17 12 17 3 20 21 3 20 21 12 16 12 16 4 22 23 4 22 23 1 11 1 11 6 26 27 6 26 27 1 10 1 10 5 24 25 5 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">3.7907 -173.35 -173.4197 9.4396 -3.7898 173.3521 173.4206 -9.4375 -91.3941 151.4282 25.7831 91.3948 -25.7829 -151.4279 -2.0335 175.633 175.1184 -7.2152 -91.9948 25.0592 150.7576 90.8405 -152.1054 -26.407 2.0317 -175.6342 -175.1214 7.2127 91.9951 -25.0589 -150.7572 -90.839 152.107 26.4087 -177.6903 0.2887 4.6847 -177.3363 88.7087 -28.6595 -155.289 -93.7087 148.9231 22.2936 177.6911 -0.2879 -4.6844 177.3366 -88.7103 28.6578 155.2876 93.7077 -148.9242</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.0014"
                                 y3="3.4320"
                                 z3="-0.6586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-0.0017"
                                 y3="-3.0311"
                                 z3="2.2322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-3.0617"
                                 y3="-1.8666"
                                 z3="-1.6666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="3.0599"
                                 y3="-1.8686"
                                 z3="-1.6671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a5"
                                 x3="3.0846"
                                 y3="2.1720"
                                 z3="1.3995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a6"
                                 x3="-3.0826"
                                 y3="2.1747"
                                 z3="1.3991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.0006"
                                 y3="-1.2049"
                                 z3="0.0839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.2082"
                                 y3="-0.5158"
                                 z3="-0.0264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.2078"
                                 y3="-0.5168"
                                 z3="-0.0263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.2075"
                                 y3="0.8615"
                                 z3="-0.2470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2085"
                                 y3="0.8606"
                                 z3="-0.2468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.0008"
                                 y3="1.5498"
                                 z3="-0.3572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.0011"
                                 y3="-2.6825"
                                 z3="0.3200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.5030"
                                 y3="-1.2569"
                                 z3="0.0923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.5019"
                                 y3="-1.2592"
                                 z3="0.0920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.5202"
                                 y3="1.5749"
                                 z3="-0.3613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.5186"
                                 y3="1.5769"
                                 z3="-0.3617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.8582"
                                 y3="-3.2072"
                                 z3="-0.1009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.8608"
                                 y3="-3.2065"
                                 z3="-0.1012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.4603"
                                 y3="-2.1372"
                                 z3="0.7359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.3259"
                                 y3="-0.6718"
                                 z3="0.5059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.4585"
                                 y3="-2.1396"
                                 z3="0.7353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.3253"
                                 y3="-0.6750"
                                 z3="0.5058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.3329"
                                 y3="0.9781"
                                 z3="-0.7782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.4883"
                                 y3="2.4585"
                                 z3="-1.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.3317"
                                 y3="0.9808"
                                 z3="-0.7785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.4859"
                                 y3="2.4604"
                                 z3="-1.0029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 10 Br 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">611.5417000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10Br6/c12-1-6-7(2-13)9(4-15)11(17)10(5-16)8(6)3-14/h1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,17,16,7,8,9,10,11,12,2,3,4,6,5,1/E:(2,3)(4,5)(7,8)(9,10)(13,14)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27BrBrBrBrBrBrC3C3C3C3C3C3CCCCCHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s10s11;s2s7;s3s8;s4s9;s5s11;s6s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 7.080141 0.000000 6.202726 5.091198 0.000000 6.202246 5.092086 6.121600 0.000000 3.915290 6.106626 7.967952 5.072583 0.000000 3.914842 6.106255 5.072579 7.967444 6.167201 0.000000 4.695972 2.819610 3.587817 3.587918 4.759487 4.759220 0.000000 4.177072 3.589380 2.819642 4.768505 5.261710 3.575502 1.394748 0.000000 4.177107 3.589626 4.768771 2.819550 3.575602 5.261508 1.394940 2.416000 0.000000 2.870248 4.769981 3.591079 5.261258 4.780219 2.819599 2.415804 1.394855 2.789640 0.000000 2.870325 4.770257 5.261944 3.590747 2.819543 4.780103 2.416108 2.789891 1.394938 2.416000 0.000000 1.906179 5.262095 4.771292 4.770680 3.603186 3.603116 2.789793 2.416157 2.416026 1.394952 1.394892 0.000000 6.192316 1.943716 3.738923 3.739080 5.852609 5.852563 1.496344 2.504331 2.504320 3.786400 3.786549 4.286137 0.000000 5.368580 3.739446 1.943607 5.866474 6.684864 3.717464 2.502954 1.496605 3.785743 2.506205 4.286494 3.787958 2.888544 0.000000 5.368730 3.740067 5.866452 1.943493 3.717826 6.684820 2.503102 3.785697 1.496612 4.286250 2.506236 3.787844 2.888386 5.004901 0.000000 3.143495 5.856745 6.686205 3.722107 1.943063 5.903400 3.778879 4.287674 2.491953 3.797071 1.497962 2.519528 4.994655 5.784236 2.870181 0.000000 3.143238 5.856344 3.722286 6.685447 5.903543 1.943162 3.778531 2.491780 4.287439 1.497977 3.797046 2.519550 4.994498 2.869979 5.784006 5.038800 0.000000 6.717448 2.492748 4.428797 3.015347 6.011976 6.837013 2.186526 3.393994 2.714044 4.565390 4.085461 4.840441 1.091267 3.890843 2.556103 5.069372 5.861605 0.000000 6.717423 2.492704 3.014925 4.428759 6.837144 6.012039 2.186460 2.714065 3.393995 4.085350 4.565578 4.840483 1.091361 2.556404 3.890637 5.861791 5.069228 1.719000 0.000000 6.246646 3.013749 2.491368 6.026538 7.053757 4.406764 2.710057 2.185816 4.081863 3.395262 4.838657 4.565726 2.553035 1.091317 5.080248 6.307845 3.873327 3.585746 2.098223 0.000000 5.410006 4.426818 2.493412 6.850745 7.069670 2.993253 3.394098 2.189140 4.567461 2.721302 4.845162 4.092356 3.889957 1.091133 5.871934 6.322704 2.541872 4.929823 3.587477 1.717428 0.000000 6.246841 3.014642 6.026297 2.491315 4.407160 7.053907 2.710195 4.081863 2.185810 4.838499 3.395323 4.565689 2.552812 5.080265 1.091248 3.873480 6.307718 2.097608 3.585493 4.918801 5.972131 0.000000 5.410322 4.427256 6.850766 2.493314 2.993668 7.069650 3.394172 4.567407 2.189055 4.844978 2.721271 4.092286 3.889668 5.871854 1.091104 2.542066 6.322561 3.587019 4.929541 5.971946 6.651201 1.717284 0.000000 4.139423 6.021275 7.054962 2.994724 2.495882 6.879762 4.076877 4.839270 2.704834 4.572855 2.193004 3.406901 5.071646 6.309574 2.540339 1.091081 5.896786 4.909136 5.962913 6.749723 6.979305 3.574257 2.093192 0.000000 2.692701 6.840986 7.067533 4.414999 2.491437 6.073150 4.560196 4.843898 3.383054 4.096355 2.182259 2.725767 5.863105 6.317900 3.875488 1.092201 5.124148 5.964081 6.642367 6.973603 6.773402 4.915624 3.576920 1.719082 0.000000 4.139120 6.020677 2.994880 7.054165 6.879793 2.495875 4.076426 2.704574 4.838974 2.192932 4.572808 3.406877 5.071426 2.540145 6.309220 5.896757 1.090958 5.962696 4.908927 3.574167 2.093037 6.749437 6.979022 6.664601 6.008841 0.000000 2.692436 6.840592 4.415311 7.066633 6.073316 2.491441 4.559855 3.382874 4.843644 2.182240 4.096296 2.725766 5.862910 3.875316 6.317624 5.124139 1.092144 6.642161 5.963872 4.915486 3.576696 6.973409 6.773253 6.008838 4.974200 1.718997 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1142435 0.1102666 0.0755826</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="196">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="196">1.21419 0.80357 1.38366 0.94050 1.34530 0.49113 0.16747 0.51818 0.01792 0.00948 0.01486 1.21374 0.77363 1.35980 1.35957 0.93963 0.52650 0.53580 0.16076 0.03057 0.02281 0.01987 1.21364 0.77347 1.33484 1.32092 1.00387 0.51097 0.49468 0.21875 0.02517 0.02815 0.01994 1.21364 0.77347 1.33493 1.32098 1.00375 0.51101 0.49470 0.21861 0.02518 0.02814 0.01994 1.21372 0.77331 1.33371 1.32744 0.99747 0.51165 0.49389 0.21295 0.02418 0.03079 0.01990 1.21372 0.77331 1.33376 1.32735 0.99751 0.51170 0.49385 0.21301 0.02418 0.03079 0.01990 1.17431 0.81375 0.75453 0.37732 0.93592 0.89654 0.78914 -0.13072 -0.19120 0.23038 1.17431 0.81373 0.75437 0.39246 0.90988 0.91551 0.79323 -0.14649 -0.10666 0.18520 1.17431 0.81373 0.75436 0.39268 0.90987 0.91542 0.79319 -0.14645 -0.10675 0.18528 1.17430 0.81380 0.75447 0.34341 0.90422 0.91950 0.79905 -0.20635 -0.27200 0.17518 1.17430 0.81380 0.75447 0.34338 0.90423 0.91949 0.79904 -0.20631 -0.27222 0.17519 1.17440 0.81374 0.73287 0.83413 0.96011 0.78776 0.82732 0.38064 -0.08579 0.28310 1.17427 0.81405 0.70871 0.98247 0.99658 0.91715 0.74978 0.44255 0.15497 0.12288 1.17427 0.81404 0.70930 0.97999 0.92177 0.95557 0.78576 0.21187 0.35069 0.15474 1.17427 0.81404 0.70930 0.98003 0.92190 0.95555 0.78576 0.21218 0.35052 0.15465 1.17427 0.81405 0.70945 0.95930 0.91413 0.95883 0.79044 0.20423 0.33892 0.15701 1.17427 0.81405 0.70947 0.95925 0.91424 0.95875 0.79042 0.20446 0.33869 0.15706 0.51353 0.14608 0.51349 0.14617 0.51324 0.14379 0.51292 0.14301 0.51327 0.14372 0.51293 0.14299 0.51369 0.15471 0.50995 0.16057 0.51374 0.15461 0.50997 0.16054</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0009 -0.5531 -1.4408</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5433</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-159.2700 -160.3825 -161.1325</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0026 -0.0029 -6.2568</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9917 -0.1208 -0.8709 -0.0026 -0.0029 -6.2568</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0214 -9.5677 -25.4569 0.0184 -6.4329 -10.1511 -0.0005 3.2570 -31.0218 -0.0096</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5072.3197 -4435.6414 -1509.6839 -0.1129 -0.1170 -0.0008 -84.4917 -0.0105 -45.1225 -1635.4054 -1067.8027 -1006.2765 -102.6241 0.0662 -0.0196</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="0.001577"
                                 y3="3.50256"
                                 z3="-0.633789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-0.001484"
                                 y3="-3.369774"
                                 z3="2.132734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-3.336944"
                                 y3="-1.963308"
                                 z3="-1.536296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="3.335303"
                                 y3="-1.966158"
                                 z3="-1.536317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a5"
                                 x3="3.312047"
                                 y3="2.252702"
                                 z3="1.355999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a6"
                                 x3="-3.310092"
                                 y3="2.255562"
                                 z3="1.355867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.000501"
                                 y3="-1.233993"
                                 z3="0.066144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.235294"
                                 y3="-0.524877"
                                 z3="-0.014493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.234914"
                                 y3="-0.525958"
                                 z3="-0.014467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.246108"
                                 y3="0.885668"
                                 z3="-0.257128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.246964"
                                 y3="0.88458"
                                 z3="-0.257082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.000724"
                                 y3="1.557352"
                                 z3="-0.369667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.001166"
                                 y3="-2.730914"
                                 z3="0.17279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.531133"
                                 y3="-1.24651"
                                 z3="0.219285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.530123"
                                 y3="-1.248728"
                                 z3="0.219291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.549988"
                                 y3="1.603728"
                                 z3="-0.43766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.548503"
                                 y3="1.605944"
                                 z3="-0.437758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.894402"
                                 y3="-3.19936"
                                 z3="-0.254935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.897142"
                                 y3="-3.198556"
                                 z3="-0.254962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.423204"
                                 y3="-2.14168"
                                 z3="0.844841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.320759"
                                 y3="-0.605325"
                                 z3="0.630856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.421419"
                                 y3="-2.143827"
                                 z3="0.844812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.320305"
                                 y3="-0.608249"
                                 z3="0.630889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.34329"
                                 y3="0.969902"
                                 z3="-0.854332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.451176"
                                 y3="2.527386"
                                 z3="-1.020679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.342332"
                                 y3="0.97281"
                                 z3="-0.854475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.44887"
                                 y3="2.529522"
                                 z3="-1.020765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 10 Br 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">611.5417000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10Br6/c12-1-6-7(2-13)9(4-15)11(17)10(5-16)8(6)3-14/h1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,17,16,7,8,9,10,11,12,2,3,4,6,5,1/E:(2,3)(4,5)(7,8)(9,10)(13,14)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27BrBrBrBrBrBrC3C3C3C3C3C3CCCCCHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s10s11;s2s7;s3s8;s4s9;s5s11;s6s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 7.408281 0.000000 6.468072 5.154146 0.000000 6.468011 5.154243 6.672247 0.000000 4.059632 6.572294 8.387443 5.115155 0.000000 4.059666 6.572276 5.115095 8.387427 6.622140 0.000000 4.787990 2.971928 3.772475 3.772471 4.979332 4.979335 0.000000 4.258359 3.771778 2.966800 5.028280 5.501955 3.730083 1.426206 0.000000 4.258361 3.771795 5.028302 2.966789 3.730096 5.501977 1.426205 2.470208 0.000000 2.923477 5.036796 3.758262 5.546040 5.024713 2.956077 2.479719 1.431302 2.864794 0.000000 2.923477 5.036801 5.546086 3.758232 2.956071 5.024735 2.479717 2.864790 1.431302 2.493072 0.000000 1.963058 5.526173 4.989599 4.989551 3.798197 3.798219 2.825162 2.447359 2.447361 1.420709 1.420709 0.000000 6.285441 2.061436 3.825912 3.825955 6.100311 6.100295 1.500715 2.534708 2.534716 3.848944 3.848950 4.322440 0.000000 5.449406 3.816891 2.060387 6.165640 6.905025 3.763390 2.535293 1.501535 3.841477 2.534648 4.363770 3.823455 2.933658 0.000000 5.449406 3.816954 6.165645 2.060383 3.763446 6.905068 2.535296 3.841481 1.501534 4.363776 2.534646 3.823456 2.933677 5.061257 0.000000 3.184090 6.152451 6.970417 3.816785 2.054048 6.162968 3.848567 4.363300 2.538518 3.867628 1.499218 2.550593 5.066572 5.862869 2.927197 0.000000 3.184099 6.152439 3.816803 6.970360 6.162946 2.054049 3.848568 2.538517 4.363304 1.499219 3.867632 2.550598 5.066560 2.927200 5.862875 5.098491 0.000000 6.771735 2.555898 4.590642 3.020054 6.177791 7.073092 2.183257 3.427284 2.705707 4.611859 4.099130 4.841295 1.097466 3.971498 2.589487 5.083700 5.914217 0.000000 6.771718 2.555897 3.019981 4.590672 7.073096 6.177742 2.183250 2.705685 3.427284 4.099106 4.611854 4.841279 1.097467 2.589464 3.971510 5.914221 5.083663 1.791544 0.000000 6.318492 3.005264 2.556667 6.233869 7.243271 4.514804 2.701805 2.182576 4.090329 3.429974 4.882890 4.586206 2.581688 1.097404 5.071895 6.356534 3.963009 3.651671 2.157642 0.000000 5.432491 4.573335 2.557524 7.131035 7.258668 2.951344 3.426111 2.184516 4.601836 2.704764 4.885933 4.087843 3.968330 1.097277 5.900523 6.362964 2.574496 5.028043 3.658338 1.792143 0.000000 6.318511 3.005353 6.233859 2.556663 4.514864 7.243343 2.701817 4.090349 2.182579 4.882915 3.429980 4.586224 2.581705 5.071906 1.097404 3.963007 6.356562 2.157632 3.651685 4.844623 5.948560 0.000000 5.432506 4.573384 7.131048 2.557523 2.951423 7.258731 3.426112 4.601842 2.184517 4.885949 2.704769 4.087856 3.968341 5.900520 1.097276 2.574496 6.362984 3.658354 5.028050 5.948536 6.641065 1.792138 0.000000 4.198814 6.240422 7.327641 3.014236 2.555800 7.127790 4.109181 4.889082 2.718129 4.628858 2.181414 3.428228 5.092780 6.369772 2.595424 1.097578 5.940648 4.872277 5.976333 6.769164 7.006902 3.665003 2.167250 0.000000 2.664804 7.122924 7.344013 4.608634 2.542666 6.238114 4.619510 4.890683 3.437247 4.116814 2.175320 2.714682 5.923518 6.372065 3.975273 1.096732 5.117190 5.983772 6.677123 7.002850 6.771756 5.030027 3.649010 1.802580 0.000000 4.198817 6.240410 3.014250 7.327568 7.127768 2.555798 4.109179 2.718132 4.889079 2.181415 4.628855 3.428228 5.092763 2.595455 6.369767 5.940642 1.097577 5.976317 4.872234 3.665039 2.167299 6.769182 7.006910 6.685623 6.000755 0.000000 2.664816 7.122917 4.608685 7.343950 6.238093 2.542664 4.619517 3.437252 4.890692 2.175324 4.116824 2.714692 5.923514 3.975288 6.372071 5.117196 1.096732 6.677129 5.983744 5.030037 3.649015 7.002877 6.771777 6.000770 4.900046 1.802576 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1089305 0.1012704 0.0671071</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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6786 NPrTT= 31173 LenC2= 6647 LenP2D= 22108.</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= 196 RedAO= T EigKep= 2.38D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27.</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">-504.610089299746</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.640622995835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030533696089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.827077009175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186454013340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.832330805931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005253796756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.834907379839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002576573908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.835450800423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000543420584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.835513822018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063021595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.835514787304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000965285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.835515009390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.835515027531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.835515027956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.835515027986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.835515027995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-504.835515028</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.502578606624e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.220724727916e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.225197507168e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=190329263.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136204 IEndB=      136204 NGot=   939524096 MDV=   753017422</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017422 LenY=   752978565</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.54542648e-04 -2.17588791e-01 -5.66836009e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x: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:integer" dictRef="x:elementType" size="27">35 35 35 35 35 35 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019346 0.018846572 -0.002168221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002201 -0.009917630 0.030796905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012577967 -0.011729656 -0.027351175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012574826 -0.011746743 -0.027387163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012152916 0.010964995 0.026038940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012139029 0.010969009 0.026009326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000159898 -0.020236285 -0.000483037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011651427 -0.010791635 0.006038446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011541551 -0.010819997 0.006018536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022804712 0.016204171 -0.006796018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022805909 0.016072911 -0.006779796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000050381 -0.004323290 -0.001621884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076000 -0.002321450 -0.025197310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000688106 0.004999043 0.024440016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000702131 0.005045901 0.024464060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001816282 -0.002018477 -0.024734276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001876923 -0.001992318 -0.024657341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007392416 0.001430148 -0.000229880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007344750 0.001456194 -0.000214254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005491589 -0.005387520 0.000812103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002190376 0.007111866 -0.001167165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005501520 -0.005421868 0.000832114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002216676 0.007125509 -0.001160096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001907290 -0.008121770 0.001554229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005899108 0.006370536 0.000720152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001973295 -0.008162038 0.001524996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005901734 0.006393825 0.000697797</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030796905</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012076044</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">-504.863497516617</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.863509127614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011610997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.863509099708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000027906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.863509332757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.863509341295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.863509343615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.863509343812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.863509343823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.863509343831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-504.863509344</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.491996932463e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.167175189395e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.198862762017e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=190329263.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136204 IEndB=      136204 NGot=   939524096 MDV=   753017422</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017422 LenY=   752978565</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-10.006229 -9.981564 -9.981561 -9.981163 -9.979163 -9.979158 -9.977757 -9.977744 -9.975779 -9.975773 -9.972258 -0.859731 -0.808299 -0.804266 -0.772077 -0.769312 -0.762292 -0.758283 -0.731763 -0.722403 -0.684184 -0.672415 -0.655351 -0.624176 -0.611335 -0.556242 -0.550420 -0.520893 -0.477592 -0.448861 -0.441328 -0.433271 -0.423078 -0.421957 -0.415901 -0.403106 -0.400702 -0.396060 -0.389952 -0.388584 -0.372780 -0.370327 -0.361656 -0.355738 -0.340458 -0.304545 -0.285649 -0.273032 -0.272044 -0.268657 -0.267928 -0.265191 -0.264172 -0.261437 -0.260075 -0.256275 -0.255226 -0.250487 -0.248692 -0.135985 -0.127034 -0.096530 -0.078373 -0.073273 -0.065972 -0.037146 -0.029352 0.010021 0.010450 0.014116 0.016836 0.018326 0.026031 0.032359 0.037930 0.042565 0.043446 0.048374 0.056152 0.061676 0.065522 0.065812 0.070755 0.073287 0.079271 0.089411 0.100232 0.111513 0.113314 0.115894 0.124422 0.129946 0.131903 0.134624 0.144122 0.146348 0.155321 0.158920 0.172101 0.193902 0.212812 0.217095 0.225517 0.243841 0.256548 0.264829 0.269415 0.272561 0.280879 0.287884 0.293144 0.309000 0.313827 0.319591 0.324520 0.327799 0.339769 0.351057 0.358922 0.361400 0.364786 0.370720 0.386855 0.389242 0.392332 0.395344 0.400797 0.408844 0.410562 0.412318 0.414931 0.425268 0.425516 0.426710 0.435619 0.452212 0.453777 0.461892 0.466366 0.468908 0.483096 0.488483 0.493710 0.511000 0.514734 0.517852 0.533150 0.533912 0.546344 0.550551 0.575356 0.587626 0.606126 0.637830 0.725943 0.729108 0.797782 0.812361 0.929508 0.937780 0.941960 0.952799 0.963089 0.981377 1.036076 1.063005 1.064647 1.072626 1.105070 1.112848 1.130131 1.132578 1.156905 1.191562 1.195271 1.215576 1.260343 1.296923 1.328511 5.858141 6.413469 6.583704 7.130990 7.335359 8.477139 22.254566 22.519511 22.524780 22.562343 22.566982 22.575224 22.588118 22.604798 22.660045 22.662983 22.820411</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">15.955735 15.956489 15.956847 15.956781 15.956437 15.957000 15.953649 15.954889 15.954378 15.953860 15.953873 1.377295 1.051328 1.221364 0.789204 0.820582 0.712682 0.756146 0.916237 1.026999 1.208619 1.225942 1.251357 1.423393 1.434666 1.401855 1.441366 1.033845 1.114058 1.251009 1.050884 1.053527 0.991801 1.306238 1.175759 1.088535 0.982057 1.132910 0.912462 1.165538 0.922530 0.920675 1.410191 1.339908 0.934149 0.857359 0.792244 0.965619 0.678791 0.718418 0.725050 0.786688 0.759561 0.738421 0.746296 0.766313 0.769777 0.940614 0.999644 1.304272 1.329039 1.345292 1.490520 1.338620 1.361062 1.441941 1.406235 0.591518 0.414400 0.412974 0.402537 0.333679 0.293954 0.557363 0.311358 0.364875 0.349200 0.249692 0.340506 0.307841 0.366549 0.299150 0.425602 0.418753 0.321899 1.222862 1.008957 1.377673 1.181274 1.333013 1.101170 1.258371 1.263898 1.213103 1.105220 1.183059 1.137644 1.038109 1.236858 1.294995 1.416405 0.915184 0.988826 1.300326 1.576958 1.034735 1.822128 1.362991 1.424102 0.991398 1.628104 1.730716 1.644351 1.545400 1.373274 1.297595 1.972237 1.848628 1.851243 1.831733 2.073778 2.226848 1.378030 2.015393 1.286428 1.874825 1.218842 1.577397 1.332246 1.327917 1.280517 1.441917 1.562948 1.375045 1.170592 1.126129 1.409447 1.430673 1.407491 1.235483 1.203517 1.366235 1.451865 1.607816 1.525376 1.397867 1.416927 1.499599 1.480223 3.146048 1.559974 2.209056 2.690515 2.253825 2.183088 2.127960 2.155735 2.069918 3.129196 3.076978 2.720173 2.963067 3.091106 3.173501 3.052660 2.814259 2.985362 2.831523 2.752449 2.690038 2.799825 2.918581 2.743830 2.667431 2.709804 2.599010 3.346641 2.641791 2.730615 2.974395 3.127170 3.159984 3.279235 3.290696 3.634430 57.406281 57.412617 57.408264 57.390729 57.398534 57.391707 57.389410 57.393118 57.391665 57.389893 57.386499</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.491996932463D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1945.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T04:05:10.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 Br Br Br Br Br C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.093742 0.057314 0.055603 0.055666 0.060971 0.060922 0.350025 0.314449 0.314352 0.594427 0.594626 -0.708276 -1.063398 -1.058016 -1.058201 -1.020629 -1.020657 0.340383 0.340342 0.342968 0.344070 0.343004 0.344082 0.331599 0.329483 0.331654 0.329495</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="54">-9.97916 -9.97776 -9.97774 -9.97578 -9.97577 -9.97226 -0.85973 -0.80830 -0.80427 -0.77208 -0.76931 -0.76229 -0.75828 -0.73176 -0.72240 -0.68418 -0.67242 -0.65535 -0.62418 -0.61134 -0.55624 -0.55042 -0.52089 -0.47759 -0.44886 -0.44133 -0.43327 -0.42308 -0.42196 -0.41590 -0.40311 -0.40070 -0.39606 -0.38995 -0.38858 -0.37278 -0.37033 -0.36166 -0.35574 -0.34046 -0.30455 -0.28565 -0.27303 -0.27204 -0.26866 -0.26793 -0.26519 -0.26417 -0.26144 -0.26007 -0.25628 -0.25523 -0.25049 -0.24869</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   Br 1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   Br 1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">1.21640 0.79616 1.38103 0.92553 1.34869 0.50490 0.17170 0.52866 0.01369 0.00804 0.01401 1.21622 0.77115 1.35479 1.32188 0.96314 0.54380 0.52835 0.22295 0.03200 0.02376 0.01921 1.21614 0.77117 1.29367 1.30335 1.04312 0.50121 0.50372 0.29057 0.02573 0.02931 0.02013 1.21614 0.77117 1.29377 1.30326 1.04311 0.50128 0.50365 0.29055 0.02574 0.02930 0.02013 1.21623 0.77122 1.30086 1.31710 1.02161 0.50370 0.50885 0.27089 0.02511 0.03108 0.01947 1.21623 0.77122 1.30093 1.31701 1.02163 0.50374 0.50880 0.27090 0.02512 0.03107 0.01947 1.17438 0.81379 0.75464 0.41446 0.91751 0.89349 0.77607 -0.11182 -0.18098 0.23189 1.17440 0.81377 0.75489 0.43992 0.90212 0.89936 0.77701 -0.13603 -0.10505 0.18308 1.17440 0.81377 0.75489 0.43992 0.90215 0.89934 0.77701 -0.13604 -0.10504 0.18308 1.17437 0.81385 0.75557 0.37975 0.89765 0.90327 0.78829 -0.18428 -0.26220 0.17845 1.17437 0.81385 0.75557 0.37975 0.89766 0.90327 0.78829 -0.18415 -0.26235 0.17845 1.17453 0.81374 0.73813 0.82498 0.94550 0.76165 0.80863 0.34306 -0.03228 0.28439 1.17440 0.81405 0.71623 0.95660 0.99580 0.89370 0.71731 0.40528 0.12714 0.16885 1.17440 0.81404 0.71675 0.95770 0.89925 0.94704 0.76046 0.18393 0.32199 0.18701 1.17440 0.81404 0.71675 0.95770 0.89937 0.94693 0.76046 0.18416 0.32178 0.18701 1.17439 0.81405 0.71665 0.93752 0.89739 0.95441 0.75865 0.18699 0.31362 0.18346 1.17439 0.81405 0.71665 0.93752 0.89750 0.95429 0.75866 0.18721 0.31339 0.18346 0.50903 0.15882 0.50903 0.15882 0.50879 0.15733 0.50829 0.15781 0.50879 0.15733 0.50829 0.15781 0.50888 0.16751 0.50620 0.17461 0.50888 0.16751 0.50620 0.17461</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 Br Br Br Br Br C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.091191 0.002743 0.001887 0.001890 0.013875 0.013875 0.316584 0.296527 0.296529 0.555279 0.555288 -0.662325 -0.969362 -0.962577 -0.962589 -0.937131 -0.937128 0.332150 0.332149 0.333873 0.333901 0.333875 0.333902 0.323612 0.319184 0.323613 0.319185</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.08947391e-05 3.53518440e-03 -6.48913774e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0001 0.0090 -1.6494</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6494</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-165.3208 -163.7388 -161.4546</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0004 -0.0028 -6.2808</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.8161 -0.2340 2.0501 0.0004 -0.0028 -6.2808</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0112 15.8870 -28.7376 0.0042 -0.4873 -10.5323 -0.0029 6.1296 -36.1047 -0.0120</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5810.8789 -4881.5973 -1408.3612 0.1147 -0.1284 0.2556 -51.2770 -0.0271 -27.4830 -1836.5793 -1134.8120 -1045.1283 -84.6395 0.0456 0.0330</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-504.8635093</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.1E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.258E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.3502121,-0.1739937,1.5242058,0.0002798,-0.002055,-4.6696441</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H10Br6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0000509 0.0035352 -0.6489138</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.00157677"
                        y3="3.50256005"
                        z3="-0.63378904">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000182 -0.000000868 -0.000016280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000174 -0.000006869 0.000036902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000019169 0.000009086 -0.000027314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000018984 0.000008825 -0.000027308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001612 -0.000021386 0.000015307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001485 -0.000021067 0.000015385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000326 -0.000032346 -0.000017152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000049243 0.000026244 -0.000028832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000049148 0.000025494 -0.000029620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000032798 -0.000057892 0.000014456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000032864 -0.000058230 0.000014420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000246 0.000097682 0.000023947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000021 -0.000006904 -0.000002921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000012691 0.000037957 0.000031879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012899 0.000038019 0.000032379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004856 -0.000009737 -0.000011605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004493 -0.000009644 -0.000011346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000010025 -0.000004003 -0.000006838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009657 -0.000003914 -0.000006947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003036 -0.000000420 0.000014615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000250 -0.000005936 -0.000002851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003165 -0.000000541 0.000014640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000184 -0.000006436 -0.000002762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001494 0.000009103 -0.000000185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002371 -0.000007639 -0.000010929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001592 0.000008819 -0.000000148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002086 -0.000007399 -0.000010891</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.00148401"
                        y3="-3.36977369"
                        z3="2.13273385"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-3.3369435"
                        y3="-1.96330843"
                        z3="-1.53629617"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="3.33530317"
                        y3="-1.9661579"
                        z3="-1.53631735"/>
                  <atom elementType="Br"
                        id="a5"
                        x3="3.31204717"
                        y3="2.25270246"
                        z3="1.35599872"/>
                  <atom elementType="Br"
                        id="a6"
                        x3="-3.31009222"
                        y3="2.25556177"
                        z3="1.3558674"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.00050073"
                        y3="-1.23399301"
                        z3="0.06614383"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.23529382"
                        y3="-0.52487672"
                        z3="-0.01449343"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.23491381"
                        y3="-0.5259583"
                        z3="-0.01446679"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.24610806"
                        y3="0.88566794"
                        z3="-0.25712789"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.24696418"
                        y3="0.88457973"
                        z3="-0.25708225"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.00072355"
                        y3="1.55735202"
                        z3="-0.36966749"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.00116616"
                        y3="-2.73091378"
                        z3="0.17279049"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.53113342"
                        y3="-1.24651016"
                        z3="0.21928509"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.53012307"
                        y3="-1.248728"
                        z3="0.21929064"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.54998802"
                        y3="1.60372769"
                        z3="-0.43766013"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.54850256"
                        y3="1.60594392"
                        z3="-0.43775849"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.8944015"
                        y3="-3.19936001"
                        z3="-0.25493526"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.89714203"
                        y3="-3.19855601"
                        z3="-0.25496235"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.42320369"
                        y3="-2.14167952"
                        z3="0.84484051"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.32075853"
                        y3="-0.60532534"
                        z3="0.6308559"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.42141878"
                        y3="-2.14382675"
                        z3="0.84481175"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.32030535"
                        y3="-0.60824895"
                        z3="0.6308893"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.34329008"
                        y3="0.96990245"
                        z3="-0.85433173"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.45117559"
                        y3="2.52738638"
                        z3="-1.02067897"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.3423319"
                        y3="0.97280991"
                        z3="-0.85447485"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.44887044"
                        y3="2.52952223"
                        z3="-1.02076531"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">611.5417000000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H10Br6/c12-1-6-7(2-13)9(4-15)11(17)10(5-16)8(6)3-14/h1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,17,16,7,8,9,10,11,12,2,3,4,6,5,1/E:(2,3)(4,5)(7,8)(9,10)(13,14)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27BrBrBrBrBrBrC3C3C3C3C3C3CCCCCHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s10s11;s2s7;s3s8;s4s9;s5s11;s6s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100860</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H10Br6)]</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="0.00158"
                        y3="3.50256"
                        z3="-0.63379"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.00148"
                        y3="-3.36977"
                        z3="2.13273"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-3.33694"
                        y3="-1.96331"
                        z3="-1.5363"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="3.3353"
                        y3="-1.96616"
                        z3="-1.53632"/>
                  <atom elementType="Br"
                        id="a5"
                        x3="3.31205"
                        y3="2.2527"
                        z3="1.3560"/>
                  <atom elementType="Br"
                        id="a6"
                        x3="-3.31009"
                        y3="2.25556"
                        z3="1.35587"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0005"
                        y3="-1.23399"
                        z3="0.06614"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.23529"
                        y3="-0.52488"
                        z3="-0.01449"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.23491"
                        y3="-0.52596"
                        z3="-0.01447"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.24611"
                        y3="0.88567"
                        z3="-0.25713"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.24696"
                        y3="0.88458"
                        z3="-0.25708"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.00072"
                        y3="1.55735"
                        z3="-0.36967"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.00117"
                        y3="-2.73091"
                        z3="0.17279"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.53113"
                        y3="-1.24651"
                        z3="0.21929"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.53012"
                        y3="-1.24873"
                        z3="0.21929"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.54999"
                        y3="1.60373"
                        z3="-0.43766"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.5485"
                        y3="1.60594"
                        z3="-0.43776"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.8944"
                        y3="-3.19936"
                        z3="-0.25494"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.89714"
                        y3="-3.19856"
                        z3="-0.25496"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.4232"
                        y3="-2.14168"
                        z3="0.84484"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.32076"
                        y3="-0.60533"
                        z3="0.63086"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.42142"
                        y3="-2.14383"
                        z3="0.84481"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.32031"
                        y3="-0.60825"
                        z3="0.63089"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.34329"
                        y3="0.9699"
                        z3="-0.85433"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.45118"
                        y3="2.52739"
                        z3="-1.02068"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.34233"
                        y3="0.97281"
                        z3="-0.85448"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.44887"
                        y3="2.52952"
                        z3="-1.02076"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C 11 H 10 Br 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">611.5417000000003</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/C11H10Br6/c12-1-6-7(2-13)9(4-15)11(17)10(5-16)8(6)3-14/h1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,17,16,7,8,9,10,11,12,2,3,4,6,5,1/E:(2,3)(4,5)(7,8)(9,10)(13,14)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27BrBrBrBrBrBrC3C3C3C3C3C3CCCCCHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s10s11;s2s7;s3s8;s4s9;s5s11;s6s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/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-7520.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=000100860-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">000100860</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            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 cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">79 79 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000145 0.000043 0.021821 0.006817</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.886351e-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">1014.2492238588</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">418</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="0.001577"
                                 y3="3.50256"
                                 z3="-0.633789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-0.001484"
                                 y3="-3.369774"
                                 z3="2.132734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-3.336944"
                                 y3="-1.963308"
                                 z3="-1.536296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="3.335303"
                                 y3="-1.966158"
                                 z3="-1.536317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a5"
                                 x3="3.312047"
                                 y3="2.252702"
                                 z3="1.355999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a6"
                                 x3="-3.310092"
                                 y3="2.255562"
                                 z3="1.355867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.000501"
                                 y3="-1.233993"
                                 z3="0.066144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.235294"
                                 y3="-0.524877"
                                 z3="-0.014493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.234914"
                                 y3="-0.525958"
                                 z3="-0.014467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.246108"
                                 y3="0.885668"
                                 z3="-0.257128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.246964"
                                 y3="0.88458"
                                 z3="-0.257082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.000724"
                                 y3="1.557352"
                                 z3="-0.369667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.001166"
                                 y3="-2.730914"
                                 z3="0.17279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.531133"
                                 y3="-1.24651"
                                 z3="0.219285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.530123"
                                 y3="-1.248728"
                                 z3="0.219291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.549988"
                                 y3="1.603728"
                                 z3="-0.43766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.548503"
                                 y3="1.605944"
                                 z3="-0.437758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.894402"
                                 y3="-3.19936"
                                 z3="-0.254935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.897142"
                                 y3="-3.198556"
                                 z3="-0.254962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.423204"
                                 y3="-2.14168"
                                 z3="0.844841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.320759"
                                 y3="-0.605325"
                                 z3="0.630856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.421419"
                                 y3="-2.143827"
                                 z3="0.844812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.320305"
                                 y3="-0.608249"
                                 z3="0.630889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.34329"
                                 y3="0.969902"
                                 z3="-0.854332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.451176"
                                 y3="2.527386"
                                 z3="-1.020679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.342332"
                                 y3="0.97281"
                                 z3="-0.854475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.44887"
                                 y3="2.529522"
                                 z3="-1.020765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 10 Br 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">611.5417000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10Br6/c12-1-6-7(2-13)9(4-15)11(17)10(5-16)8(6)3-14/h1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,17,16,7,8,9,10,11,12,2,3,4,6,5,1/E:(2,3)(4,5)(7,8)(9,10)(13,14)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27BrBrBrBrBrBrC3C3C3C3C3C3CCCCCHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s10s11;s2s7;s3s8;s4s9;s5s11;s6s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 7.408281 0.000000 6.468072 5.154146 0.000000 6.468011 5.154243 6.672248 0.000000 4.059632 6.572293 8.387443 5.115155 0.000000 4.059666 6.572276 5.115095 8.387426 6.622140 0.000000 4.787990 2.971928 3.772475 3.772471 4.979332 4.979335 0.000000 4.258360 3.771778 2.966800 5.028280 5.501955 3.730082 1.426205 0.000000 4.258361 3.771796 5.028302 2.966789 3.730095 5.501977 1.426205 2.470208 0.000000 2.923477 5.036796 3.758262 5.546040 5.024713 2.956077 2.479719 1.431302 2.864794 0.000000 2.923477 5.036802 5.546086 3.758232 2.956071 5.024734 2.479717 2.864790 1.431302 2.493072 0.000000 1.963058 5.526173 4.989599 4.989550 3.798196 3.798219 2.825162 2.447359 2.447360 1.420709 1.420708 0.000000 6.285442 2.061437 3.825913 3.825954 6.100311 6.100296 1.500715 2.534708 2.534717 3.848945 3.848950 4.322440 0.000000 5.449406 3.816892 2.060387 6.165639 6.905024 3.763390 2.535292 1.501534 3.841477 2.534648 4.363770 3.823455 2.933658 0.000000 5.449406 3.816954 6.165646 2.060383 3.763446 6.905068 2.535297 3.841482 1.501534 4.363776 2.534646 3.823456 2.933677 5.061256 0.000000 3.184090 6.152451 6.970417 3.816786 2.054048 6.162967 3.848568 4.363300 2.538518 3.867628 1.499218 2.550592 5.066573 5.862868 2.927197 0.000000 3.184099 6.152439 3.816803 6.970360 6.162946 2.054048 3.848568 2.538517 4.363304 1.499219 3.867632 2.550599 5.066560 2.927200 5.862875 5.098491 0.000000 6.771735 2.555898 4.590643 3.020054 6.177791 7.073092 2.183257 3.427284 2.705707 4.611859 4.099130 4.841295 1.097466 3.971498 2.589486 5.083700 5.914217 0.000000 6.771718 2.555897 3.019981 4.590672 7.073096 6.177742 2.183250 2.705685 3.427285 4.099106 4.611854 4.841279 1.097467 2.589463 3.971510 5.914221 5.083663 1.791544 0.000000 6.318493 3.005264 2.556668 6.233869 7.243271 4.514804 2.701806 2.182576 4.090329 3.429975 4.882890 4.586207 2.581689 1.097405 5.071896 6.356534 3.963010 3.651671 2.157642 0.000000 5.432491 4.573336 2.557524 7.131035 7.258668 2.951344 3.426111 2.184516 4.601836 2.704765 4.885933 4.087844 3.968331 1.097278 5.900523 6.362964 2.574495 5.028044 3.658338 1.792144 0.000000 6.318511 3.005353 6.233860 2.556663 4.514864 7.243343 2.701818 4.090349 2.182580 4.882916 3.429980 4.586224 2.581705 5.071906 1.097404 3.963008 6.356563 2.157632 3.651685 4.844623 5.948561 0.000000 5.432506 4.573384 7.131048 2.557523 2.951422 7.258731 3.426112 4.601842 2.184516 4.885948 2.704769 4.087855 3.968341 5.900519 1.097276 2.574496 6.362984 3.658353 5.028049 5.948536 6.641065 1.792138 0.000000 4.198814 6.240422 7.327641 3.014236 2.555800 7.127790 4.109181 4.889082 2.718128 4.628858 2.181415 3.428228 5.092780 6.369771 2.595424 1.097579 5.940649 4.872276 5.976332 6.769164 7.006902 3.665003 2.167249 0.000000 2.664805 7.122924 7.344013 4.608633 2.542666 6.238114 4.619510 4.890683 3.437247 4.116814 2.175320 2.714682 5.923518 6.372064 3.975273 1.096731 5.117191 5.983772 6.677123 7.002851 6.771756 5.030027 3.649009 1.802580 0.000000 4.198817 6.240410 3.014249 7.327568 7.127768 2.555798 4.109179 2.718133 4.889080 2.181415 4.628855 3.428229 5.092763 2.595455 6.369767 5.940642 1.097577 5.976317 4.872234 3.665040 2.167299 6.769182 7.006910 6.685623 6.000755 0.000000 2.664816 7.122917 4.608684 7.343949 6.238093 2.542663 4.619516 3.437252 4.890691 2.175324 4.116823 2.714692 5.923514 3.975287 6.372071 5.117195 1.096732 6.677129 5.983744 5.030037 3.649015 7.002877 6.771776 6.000769 4.900046 1.802576 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H10Br6</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="0.000256"
                                 y3="3.406826"
                                 z3="-0.933955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-0.000251"
                                 y3="-3.302979"
                                 z3="2.206292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-3.336262"
                                 y3="-2.101625"
                                 z3="-1.53443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="3.335985"
                                 y3="-2.102024"
                                 z3="-1.534491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a5"
                                 x3="3.311204"
                                 y3="2.269492"
                                 z3="1.121454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a6"
                                 x3="-3.310936"
                                 y3="2.269911"
                                 z3="1.12136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.000073"
                                 y3="-1.284071"
                                 z3="0.025382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.235128"
                                 y3="-0.580915"
                                 z3="-0.094091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.235081"
                                 y3="-0.581087"
                                 z3="-0.094078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.246463"
                                 y3="0.814149"
                                 z3="-0.413924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.246609"
                                 y3="0.81398"
                                 z3="-0.413892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.000121"
                                 y3="1.479085"
                                 z3="-0.563266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.000186"
                                 y3="-2.772863"
                                 z3="0.214183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.530699"
                                 y3="-1.289076"
                                 z3="0.179054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.530557"
                                 y3="-1.289434"
                                 z3="0.179033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.549367"
                                 y3="1.522587"
                                 z3="-0.633781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.549125"
                                 y3="1.522924"
                                 z3="-0.633851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.89555"
                                 y3="-3.263792"
                                 z3="-0.187162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.895994"
                                 y3="-3.263648"
                                 z3="-0.18718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.422435"
                                 y3="-2.148453"
                                 z3="0.852886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.320557"
                                 y3="-0.626519"
                                 z3="0.554767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.422189"
                                 y3="-2.148821"
                                 z3="0.852832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.320508"
                                 y3="-0.6270"
                                 z3="0.554765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.342898"
                                 y3="0.867099"
                                 z3="-1.014992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.45021"
                                 y3="2.412751"
                                 z3="-1.266707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.342724"
                                 y3="0.867542"
                                 z3="-1.015098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.449837"
                                 y3="2.413082"
                                 z3="-1.266766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 10 Br 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">611.5417000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10Br6/c12-1-6-7(2-13)9(4-15)11(17)10(5-16)8(6)3-14/h1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,17,16,7,8,9,10,11,12,2,3,4,6,5,1/E:(2,3)(4,5)(7,8)(9,10)(13,14)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27BrBrBrBrBrBrC3C3C3C3C3C3CCCCCHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s10s11;s2s7;s3s8;s4s9;s5s11;s6s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1089305 0.1012704 0.0671071</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= 6786 NPrTT= 31173 LenC2= 6647 LenP2D= 22108.</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= 196 RedAO= T EigKep= 2.38D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27.</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">-504.682893691507</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.692432611118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009538919611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.851044084393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158611473276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.859917516484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008873432091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.862981984330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003064467846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.863446154124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000464169794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.863543057121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096902997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.863545852395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002795274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.863546264915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000412520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.863546303350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.863546305504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.863546305603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.863546305614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-504.863546306</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.491995400335e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.167174777174e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.198862466976e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=190329575.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136516 IEndB=      136516 NGot=   939524096 MDV=   753017110</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017110 LenY=   752978253</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523626 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=190201336.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 0 Test12= 9.62D-15 1.19D-09 XBig12= 5.89D+02 1.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 83 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 9.62D-15 1.19D-09 XBig12= 1.14D+02 1.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 9.62D-15 1.19D-09 XBig12= 6.77D-01 9.17D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 9.62D-15 1.19D-09 XBig12= 5.88D-04 2.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 9.62D-15 1.19D-09 XBig12= 1.32D-07 5.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 9.62D-15 1.19D-09 XBig12= 2.74D-11 4.40D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.62D-15 1.19D-09 XBig12= 4.70D-15 1.25D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 407 with 84 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 241.94 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">266.046 0.107 266.611 0.068 8.490 193.159</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">448.218 0.003 468.942 0.001 22.236 375.561</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">PT2292.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T04:15:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-10.00623 -9.98157 -9.98156 -9.98117 -9.97916 -9.97916 -9.97776 -9.97774 -9.97578 -9.97577 -9.97226 -0.85973 -0.80830 -0.80427 -0.77208 -0.76932 -0.76230 -0.75829 -0.73177 -0.72241 -0.68419 -0.67242 -0.65535 -0.62418 -0.61134 -0.55624 -0.55042 -0.52089 -0.47759 -0.44886 -0.44133 -0.43327 -0.42308 -0.42196 -0.41590 -0.40311 -0.40070 -0.39606 -0.38996 -0.38859 -0.37278 -0.37033 -0.36166 -0.35574 -0.34046 -0.30455 -0.28565 -0.27304 -0.27205 -0.26866 -0.26793 -0.26520 -0.26418 -0.26144 -0.26008 -0.25628 -0.25523 -0.25049 -0.24870</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.13599 -0.12703 -0.09653 -0.07837 -0.07327 -0.06597 -0.03715 -0.02935 0.00999 0.01045 0.01412 0.01680 0.01832 0.02597 0.03230 0.03793 0.04257 0.04344 0.04831 0.05612 0.06168 0.06548 0.06586 0.07074 0.07322 0.07927 0.08941 0.10024 0.11151 0.11331 0.11590 0.12442 0.12994 0.13189 0.13462 0.14411 0.14635 0.15531 0.15891 0.17210 0.19390 0.21280 0.21711 0.22551 0.24385 0.25653 0.26483 0.26945 0.27255 0.28089 0.28789 0.29314 0.30900 0.31384 0.31958 0.32452 0.32780 0.33977 0.35106 0.35890 0.36137 0.36480 0.37071 0.38684 0.38924 0.39231 0.39537 0.40080 0.40889 0.41057 0.41231 0.41492 0.42524 0.42550 0.42669 0.43559 0.45221 0.45377 0.46189 0.46636 0.46891 0.48307 0.48847 0.49368 0.51098 0.51474 0.51783 0.53315 0.53392 0.54635 0.55055 0.57536 0.58757 0.60608 0.63782 0.72598 0.72907 0.79777 0.81236 0.92950 0.93778 0.94194 0.95279 0.96309 0.98138 1.03610 1.06302 1.06465 1.07262 1.10508 1.11284 1.13013 1.13260 1.15690 1.19157 1.19527 1.21557 1.26033 1.29692 1.32851 5.85814 6.41347 6.58370 7.13099 7.33536 8.47715 22.25456 22.51951 22.52478 22.56234 22.56698 22.57522 22.58812 22.60480 22.66004 22.66298 22.82041</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="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 Br Br Br Br Br C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">0.091209 0.002769 0.001905 0.001908 0.013872 0.013872 0.316542 0.296509 0.296509 0.555242 0.555252 -0.662353 -0.969338 -0.962589 -0.962601 -0.937105 -0.937102 0.332149 0.332148 0.333890 0.333900 0.333892 0.333902 0.323611 0.319197 0.323612 0.319197</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Br Br Br Br Br Br C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.091209 0.002769 0.001905 0.001908 0.013872 0.013872 0.316542 0.296509 0.296509 0.555242 0.555252 -0.662353 -0.305041 -0.294798 -0.294807 -0.294297 -0.294293</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">4.40936021e-05 -3.22403467e-02 -6.48125451e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.66045700e+02 1.06959958e-01 2.66611279e+02 6.76324902e-02 8.48985851e+00 1.93159090e+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">-4.7189 -4.4733 -3.7313 -0.0004 -0.0004 -0.0003 22.8123 23.5459 34.0842</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">22.7969 23.5369 34.0838 38.0273 38.6203 45.5289 48.7442 52.1965 68.4379 78.1283 103.4241 135.2196 144.6472 228.8149 236.9605 255.3391 328.9914 331.0494 369.9830 377.3053 393.9976 419.5850 480.0300 489.2751 492.6052 527.8288 540.6695 553.0307 575.4270 603.0409 621.5906 689.1178 721.6359 738.8245 815.2879 831.3668 878.1720 888.9871 901.6232 923.2163 948.2204 996.8682 1068.2938 1102.5390 1104.4785 1140.3156 1142.7083 1162.0739 1212.2347 1217.9472 1223.1365 1230.7422 1232.7372 1241.9955 1310.3883 1362.7928 1404.4685 1419.4374 1460.4054 1461.2066 1478.8318 1500.0709 1522.4974 1547.0701 1568.5050 3082.2537 3082.6984 3083.5133 3085.1983 3085.7787 3155.7887 3158.7112 3160.6047 3164.1649 3164.3058</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">39.8362 47.7150 51.8750 59.2460 60.1153 27.0848 30.3987 25.3119 8.8956 35.1755 24.1640 23.3374 6.7924 13.3736 5.7098 6.7302 8.5851 4.9422 2.4481 3.6609 2.5309 2.5927 8.4555 7.9581 7.3218 6.6301 6.7447 2.2551 6.5049 6.4701 5.5332 5.6057 6.4462 4.5391 2.1433 7.6665 1.7750 1.4502 1.2914 1.6441 1.8080 2.3885 2.1025 1.3479 1.1348 1.4689 1.4276 1.2716 1.1613 1.1358 1.1572 1.1596 2.1560 1.6929 6.7020 5.5369 5.8425 6.6321 1.1478 1.1176 1.1258 1.1142 1.1006 7.0987 8.5753 1.0584 1.0585 1.0587 1.0588 1.0590 1.1106 1.1099 1.1093 1.1090 1.1091</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0122 0.0156 0.0355 0.0505 0.0528 0.0331 0.0426 0.0406 0.0245 0.1265 0.1523 0.2514 0.0837 0.4125 0.1889 0.2585 0.5475 0.3191 0.1974 0.3071 0.2315 0.2689 1.1480 1.1224 1.0468 1.0883 1.1617 0.4064 1.2690 1.3863 1.2596 1.5684 1.9779 1.4598 0.8394 3.1220 0.8065 0.6753 0.6185 0.8256 0.9578 1.3984 1.4137 0.9654 0.8156 1.1254 1.0983 1.0117 1.0054 0.9926 1.0200 1.0349 1.9304 1.5386 6.7804 6.0587 6.7900 7.8728 1.4423 1.4060 1.4506 1.4772 1.5031 10.0103 12.4300 5.9245 5.9265 5.9310 5.9376 5.9410 6.5165 6.5249 6.5286 6.5420 6.5428</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.0620 0.0065 0.0078 0.0083 0.0083 0.9066 0.4356 1.0560 0.5088 0.0001 1.9872 3.2052 12.3257 2.9487 5.8457 15.2173 0.0132 4.1643 0.0425 7.0426 1.2848 0.0099 63.2344 44.7570 1.4822 44.2531 0.3534 0.2938 56.6431 0.1818 6.5246 17.9140 19.7570 5.8612 72.2284 1.5664 56.0425 14.2765 0.0067 3.0484 8.3913 45.2183 0.1860 1.3619 8.7977 3.7988 7.3288 3.2405 83.9968 1.1162 12.1793 44.3610 57.7036 7.8476 3.6004 0.4899 2.3996 8.7239 22.4551 4.4649 17.3096 32.8266 14.4234 32.5603 0.9199 2.1770 0.0385 4.4684 8.0078 2.2665 0.6270 2.1721 0.0787 0.4637 0.2068</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">35 35 35 35 35 35 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6075">0.03 0.00 0.00 0.21 0.00 0.00 -0.08 -0.11 0.24 -0.08 0.11 -0.24 -0.07 -0.19 0.31 -0.06 0.20 -0.31 0.02 0.00 0.00 0.02 0.01 0.02 0.02 -0.01 -0.02 0.03 0.00 -0.04 0.03 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.12 0.02 -0.05 -0.12 0.04 0.03 0.17 0.04 -0.03 -0.17 -0.05 -0.02 -0.10 -0.05 0.02 0.10 0.05 0.11 0.20 0.05 0.09 0.09 0.04 -0.11 -0.20 0.05 -0.09 -0.09 0.06 0.08 0.13 0.07 0.11 0.28 0.06 -0.08 -0.13 0.07 -0.11 -0.28 0.00 0.09 0.30 0.00 0.29 0.24 0.24 -0.08 -0.18 -0.24 -0.08 -0.18 0.24 -0.13 -0.09 -0.24 -0.13 -0.09 0.00 0.04 0.05 0.00 0.03 0.01 0.00 0.03 0.00 0.00 0.03 0.03 0.00 0.03 0.03 0.00 0.05 0.10 0.00 0.05 0.17 -0.01 0.01 -0.10 0.01 0.01 -0.10 0.00 0.02 -0.05 0.00 0.02 -0.05 0.00 0.01 0.23 0.00 0.01 0.23 -0.07 0.04 -0.06 -0.08 0.00 -0.23 0.07 0.04 -0.06 0.08 0.00 -0.23 -0.07 0.02 -0.19 -0.05 0.06 0.02 0.07 0.02 -0.19 0.05 0.06 0.02 0.00 -0.06 -0.28 0.00 0.28 0.17 0.14 -0.03 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                        inline="InChI=1S/C11H10Br6/c12-1-6-7(2-13)9(4-15)11(17)10(5-16)8(6)3-14/h1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,17,16,7,8,9,10,11,12,2,3,4,6,5,1/E:(2,3)(4,5)(7,8)(9,10)(13,14)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27BrBrBrBrBrBrC3C3C3C3C3C3CCCCCHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s10s11;s2s7;s3s8;s4s9;s5s11;s6s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
