<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225165</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.9911"
                        y3="0.72123"
                        z3="-1.01193"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.09479"
                        y3="-1.77695"
                        z3="-0.3868"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.74487"
                        y3="2.26767"
                        z3="0.36941"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.08357"
                        y3="0.77827"
                        z3="-0.61548"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.60741"
                        y3="-0.04808"
                        z3="0.35935"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.79607"
                        y3="0.15888"
                        z3="-0.01721"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.4588"
                        y3="0.73965"
                        z3="0.24367"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.86444"
                        y3="-1.24346"
                        z3="-0.16303"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.5135"
                        y3="-1.44703"
                        z3="0.18858"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.28953"
                        y3="-2.04907"
                        z3="-0.06485"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.92517"
                        y3="0.57769"
                        z3="0.64413"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.99399"
                        y3="1.00227"
                        z3="-0.14805"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.51664"
                        y3="1.82949"
                        z3="0.35506"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.41765"
                        y3="-2.05818"
                        z3="0.25171"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.21914"
                        y3="-3.12592"
                        z3="-0.19313"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.83933"
                        y3="1.60368"
                        z3="1.04795"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.53364"
                        y3="-0.01388"
                        z3="1.35292"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.06909"
                        y3="-2.7651"
                        z3="-0.49907"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.53488"
                        y3="2.86404"
                        z3="0.28418"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <formula concise="C8H7BrO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">223.98779999999988</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/C8H7BrO3/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,10-11H,4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,11,5,6,8,12,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19BrOOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;s5s6;s2s6;s5;s8s9;s1s5;s3s4s6;s7;s9;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8397.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=000225165.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000225165</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">79 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">78.9183361 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 2 3 3 4 5 5 5 6 6 6 7 8 9 9 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">11 8 18 12 19 12 7 9 11 7 8 12 13 10 10 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.9747 1.3596 0.9948 1.3896 0.9935 1.2066 1.3976 1.4125 1.4863 1.4071 1.4116 1.4709 1.097 1.4108 1.3874 1.0932 1.0867 1.1059 1.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">8 12 7 7 9 7 7 8 5 5 6 2 2 6 5 5 10 8 8 9 1 1 1 5 5 16 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">18 19 9 11 11 8 12 12 6 13 13 6 10 10 10 14 14 9 15 15 5 16 17 16 17 17 4 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="29">112.6405 111.8462 119.5771 120.4783 119.9407 118.1891 120.4066 121.4005 121.0403 120.5439 118.4158 116.7867 121.8434 121.3659 120.6997 119.4553 119.8441 119.1139 120.3077 120.5771 110.3955 106.3016 106.2273 113.0617 112.6723 107.757 118.3725 110.0604 131.5643</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">18 18 19 19 9 9 11 11 7 7 11 11 7 7 7 9 9 9 8 8 12 12 7 7 12 12 7 7 8 8 2 2 6 6 5 5 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">8 8 12 12 7 7 7 7 9 9 9 9 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">6 10 4 6 6 13 6 13 10 14 10 14 1 16 17 1 16 17 5 13 5 13 2 10 2 10 3 4 3 4 9 15 9 15 8 15 8 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">-178.7798 1.9372 0.1614 -179.2953 -1.1344 178.8747 179.5896 -0.4013 1.351 -178.2962 -179.369 0.9838 101.1705 -17.7617 -140.2468 -78.1029 162.965 40.4798 0.1674 -179.8415 179.4571 -0.5518 -178.6748 0.6118 2.0428 -178.6705 16.1011 -163.2599 -164.6323 16.0066 178.8473 -1.5653 -0.403 179.1843 -0.5873 179.8265 179.0585 -0.5277</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">96</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">114</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">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 3655 NPrTT= 18594 LenC2= 3497 LenP2D= 12421.</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= 135 RedAO= T EigKep= 5.31D-04 NBF= 135</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 96</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="51">0.00140 0.00251 0.01588 0.01717 0.01829 0.01923 0.02009 0.02036 0.02072 0.02084 0.02104 0.02147 0.02205 0.04797 0.05952 0.07274 0.12589 0.15791 0.15953 0.15999 0.16003 0.16071 0.16517 0.17205 0.22164 0.22397 0.23520 0.24521 0.24827 0.25028 0.25106 0.26792 0.32680 0.33048 0.33246 0.33460 0.34329 0.34465 0.35265 0.39206 0.40915 0.41592 0.44711 0.45320 0.45821 0.47503 0.47915 0.49292 0.50061 0.52950 0.96279</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.88390034D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00078978 0.00000052</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="86">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="86">3.92493 2.62712 1.87392 2.67690 1.87905 2.36379 2.66909 2.68654 2.82070 2.68193 2.70156 2.81117 2.06673 2.68495 2.65075 2.07124 2.07430 2.07613 2.07696 1.93195 1.88170 2.06560 2.10764 2.10990 2.06383 2.09181 2.12754 2.13450 2.09674 2.05193 2.08037 2.11144 2.09136 2.10603 2.08908 2.08803 2.10504 2.08452 2.09363 1.95495 1.79567 1.78851 1.98219 1.98607 1.93772 2.10464 1.93853 2.24002 -3.13478 0.01147 0.01072 -3.12995 -0.00309 3.13161 3.12881 -0.01968 0.00189 -3.12912 -3.13000 0.02218 1.64381 -0.38123 -2.62093 -1.50772 2.75043 0.51073 0.00258 -3.13228 -3.14054 0.00778 -3.13785 -0.00086 0.00531 -3.14089 0.04320 -3.09739 -3.09999 0.04261 3.13665 -0.00320 -0.00025 -3.14010 -0.00027 3.13957 3.13075 -0.01260</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="86">0.00005 -0.00004 -0.00001 -0.00002 -0.00001 -0.00007 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="86">0.00038 -0.00007 -0.00001 -0.00009 -0.00005 -0.00004 -0.00002 0.00004 -0.00009 0.00006 0.00000 -0.00007 0.00000 0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00001 0.00006 0.00009 0.00000 -0.00004 0.00004 -0.00008 0.00000 0.00008 0.00003 -0.00001 -0.00002 -0.00004 -0.00004 0.00007 0.00001 -0.00005 0.00004 -0.00003 0.00001 0.00002 -0.00015 -0.00009 -0.00019 0.00013 0.00025 -0.00003 0.00005 -0.00008 0.00003 -0.00002 -0.00008 -0.00007 -0.00013 -0.00005 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00005 -0.00003 0.00132 0.00144 0.00114 0.00137 0.00149 0.00119 0.00007 0.00004 0.00009 0.00006 -0.00010 -0.00004 -0.00012 -0.00006 -0.00041 -0.00048 -0.00039 -0.00046 0.00005 -0.00002 -0.00001 -0.00008 0.00003 0.00009 0.00001 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="86">0.00021 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00007 -0.00002 0.00002 0.00013 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00003 -0.00002 0.00010 0.00011 0.00001 0.00002 -0.00003 0.00002 0.00004 -0.00006 0.00000 -0.00001 0.00002 0.00005 -0.00001 -0.00004 -0.00002 -0.00002 0.00003 0.00003 -0.00006 0.00003 0.00006 -0.00005 -0.00004 0.00000 -0.00001 0.00005 -0.00006 0.00008 -0.00002 -0.00020 -0.00006 -0.00002 0.00000 0.00005 0.00007 0.00001 0.00003 -0.00011 -0.00003 -0.00006 0.00002 0.00020 0.00023 0.00018 0.00015 0.00018 0.00013 0.00006 0.00004 0.00015 0.00013 0.00001 -0.00012 -0.00008 -0.00021 -0.00066 -0.00063 -0.00057 -0.00054 -0.00007 -0.00003 0.00007 0.00011 0.00005 0.00001 -0.00003 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="86">0.00058 -0.00009 -0.00001 -0.00008 -0.00002 -0.00007 -0.00003 0.00005 -0.00016 0.00004 0.00002 0.00006 -0.00001 0.00005 -0.00007 0.00000 -0.00001 -0.00002 -0.00001 0.00015 0.00019 0.00001 -0.00003 0.00002 -0.00006 0.00004 0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00005 0.00003 -0.00001 -0.00006 0.00007 0.00000 -0.00005 0.00005 -0.00010 -0.00014 -0.00023 0.00013 0.00024 0.00002 -0.00001 -0.00001 0.00001 -0.00021 -0.00014 -0.00009 -0.00013 0.00000 0.00005 0.00000 0.00006 -0.00010 -0.00001 -0.00011 -0.00002 0.00152 0.00167 0.00131 0.00152 0.00167 0.00132 0.00013 0.00008 0.00024 0.00019 -0.00008 -0.00016 -0.00020 -0.00027 -0.00107 -0.00111 -0.00096 -0.00100 -0.00001 -0.00004 0.00006 0.00003 0.00007 0.00010 -0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="86">3.92552 2.62703 1.87391 2.67682 1.87902 2.36373 2.66905 2.68659 2.82053 2.68197 2.70158 2.81123 2.06672 2.68500 2.65069 2.07124 2.07429 2.07611 2.07695 1.93210 1.88189 2.06561 2.10761 2.10992 2.06377 2.09185 2.12756 2.13453 2.09672 2.05192 2.08039 2.11139 2.09140 2.10602 2.08901 2.08810 2.10504 2.08447 2.09368 1.95485 1.79554 1.78828 1.98232 1.98630 1.93774 2.10463 1.93852 2.24003 -3.13499 0.01133 0.01063 -3.13008 -0.00309 3.13166 3.12881 -0.01962 0.00179 -3.12913 -3.13010 0.02216 1.64533 -0.37956 -2.61961 -1.50620 2.75210 0.51204 0.00271 -3.13221 -3.14031 0.00796 -3.13793 -0.00102 0.00512 -3.14116 0.04213 -3.09850 -3.10094 0.04162 3.13663 -0.00324 -0.00019 -3.14007 -0.00019 3.13967 3.13073 -0.01259</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">0.000071 0.000014 0.004226 0.000790</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.669706e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 2 3 3 4 5 5 5 6 6 6 7 8 9 9 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">11 8 18 12 19 12 7 9 11 7 8 12 13 10 10 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">2.077 1.3902 0.9916 1.4166 0.9943 1.2509 1.4124 1.4217 1.4926 1.4192 1.4296 1.4876 1.0937 1.4208 1.4027 1.0961 1.0977 1.0986 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">8 12 7 7 9 7 7 8 5 5 6 2 2 6 5 5 10 8 8 9 1 1 1 5 5 16 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">18 19 9 11 11 8 12 12 6 13 13 6 10 10 10 14 14 9 15 15 5 16 17 16 17 17 4 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="29">110.6925 107.8136 118.3504 120.759 120.8882 118.2488 119.8519 121.8992 122.2979 120.1343 117.5667 119.1966 120.9767 119.8262 120.6666 119.6953 119.6353 120.6099 119.434 119.956 112.0104 102.8846 102.4742 113.5713 113.7932 111.0232 120.5869 111.0695 128.3436</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">18 18 19 19 9 9 11 11 7 7 11 11 7 7 7 9 9 9 8 8 12 12 7 7 12 12 7 7 8 8 2 2 6 6 5 5 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">8 8 12 12 7 7 7 7 9 9 9 9 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="37">6 10 4 6 6 13 6 13 10 14 10 14 1 16 17 1 16 17 5 13 5 13 2 10 2 10 3 4 3 4 9 15 9 15 8 15 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="37">-179.6097 0.6574 0.6141 -179.3332 -0.1771 179.4278 179.2675 -1.1276 0.1082 -179.2853 -179.3357 1.2708 94.1833 -21.8427 -150.168 -86.3863 157.5878 29.2625 0.148 -179.4665 -179.9398 0.4456 -179.7854 -0.0494 0.3043 -179.9596 2.475 -177.4672 -177.6162 2.4417 179.7168 -0.1833 -0.0144 -179.9145 -0.0154 179.8842 179.3785</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.991096"
                                 y3="0.72123"
                                 z3="-1.011931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.094793"
                                 y3="-1.776952"
                                 z3="-0.386802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.744871"
                                 y3="2.267666"
                                 z3="0.369408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.08357"
                                 y3="0.778266"
                                 z3="-0.615483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.607413"
                                 y3="-0.04808"
                                 z3="0.359347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.79607"
                                 y3="0.158878"
                                 z3="-0.01721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.458797"
                                 y3="0.739647"
                                 z3="0.243672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.86444"
                                 y3="-1.243456"
                                 z3="-0.163034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.513497"
                                 y3="-1.447029"
                                 z3="0.188578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.28953"
                                 y3="-2.049065"
                                 z3="-0.064852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.925171"
                                 y3="0.577687"
                                 z3="0.644125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.993994"
                                 y3="1.002271"
                                 z3="-0.148045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.516644"
                                 y3="1.82949"
                                 z3="0.355055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.417652"
                                 y3="-2.058177"
                                 z3="0.251711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.219139"
                                 y3="-3.125918"
                                 z3="-0.19313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.839325"
                                 y3="1.603676"
                                 z3="1.047954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.533636"
                                 y3="-0.013879"
                                 z3="1.352923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.069086"
                                 y3="-2.765096"
                                 z3="-0.499065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.534876"
                                 y3="2.864039"
                                 z3="0.284178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C8H7BrO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.98779999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7BrO3/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,10-11H,4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,11,5,6,8,12,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19BrOOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;s5s6;s2s6;s5;s8s9;s1s5;s3s4s6;s7;s9;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3340698 0.3122585 0.2697974</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   Br 1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                        <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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="135">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="135">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="135">1.21377 0.76887 1.24632 1.35824 1.05341 0.44976 0.55372 0.27686 0.02732 0.02870 0.02281 1.13227 0.85943 0.95085 0.88828 1.12754 1.05367 1.28855 0.34021 0.24053 0.49586 1.13229 0.85947 0.94650 0.88248 1.18442 1.03135 1.25256 0.41345 0.25627 0.50081 1.13246 0.85920 0.97498 0.83547 1.08378 1.28607 1.03873 0.21292 0.42607 0.33994 1.17431 0.81404 0.75347 0.33644 0.89901 0.91168 0.81008 -0.19046 -0.26737 0.21344 1.17422 0.81394 0.75034 0.41802 0.91114 0.89941 0.84579 -0.07649 -0.11730 0.23438 1.17439 0.81388 0.75476 0.58983 0.91307 0.96351 0.73628 0.07828 0.21488 0.21259 1.17442 0.81383 0.77861 0.32366 0.81562 0.93794 0.79288 0.03816 -0.02443 0.17477 1.17440 0.81401 0.75835 0.53389 0.93892 0.92764 0.74639 0.12043 0.05649 0.21708 1.17428 0.81412 0.74648 0.51815 0.91123 0.93043 0.81688 0.05524 0.16539 0.26862 1.17435 0.81411 0.71618 0.92791 0.87165 0.96635 0.79462 0.14991 0.32557 0.16044 1.17453 0.81385 0.80472 0.19697 0.90669 0.81744 0.76462 0.13748 0.12811 0.14650 0.50850 0.20583 0.51560 0.23727 0.51638 0.24968 0.50866 0.20071 0.50839 0.20489 0.47920 0.15607 0.47123 0.14595</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6252 -2.2691 2.0222</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1031</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.9042 -59.7292 -80.6963</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.9161 -3.2838 3.0110</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.4610 17.7141 -3.2531 2.9161 -3.2838 3.0110</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">134.4856 -38.3739 33.2439 78.2996 -9.0578 44.6582 38.0392 -3.8183 7.8629 1.9977</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3165.0791 -642.4504 -232.5602 133.0277 -92.4090 74.9260 30.0637 -73.7551 -1.3273 -518.0070 -498.8686 -187.5858 24.8983 -43.0783 10.5955</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="-4.017215"
                                 y3="0.995511"
                                 z3="-1.037262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.14132"
                                 y3="-1.835769"
                                 z3="-0.432412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.673976"
                                 y3="2.385784"
                                 z3="0.170584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.189649"
                                 y3="0.716135"
                                 z3="-0.367522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.625068"
                                 y3="-0.064359"
                                 z3="0.38398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.816067"
                                 y3="0.156126"
                                 z3="0.00521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.456584"
                                 y3="0.721972"
                                 z3="0.277878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.903606"
                                 y3="-1.260122"
                                 z3="-0.169004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.511189"
                                 y3="-1.470219"
                                 z3="0.205938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.267155"
                                 y3="-2.058499"
                                 z3="-0.06595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.943863"
                                 y3="0.565193"
                                 z3="0.688022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.011701"
                                 y3="1.035702"
                                 z3="-0.093694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.512192"
                                 y3="1.807342"
                                 z3="0.400303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.405741"
                                 y3="-2.100105"
                                 z3="0.271895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.192313"
                                 y3="-3.145449"
                                 z3="-0.199465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.860418"
                                 y3="1.546124"
                                 z3="1.175694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.632308"
                                 y3="-0.091441"
                                 z3="1.238344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.055847"
                                 y3="-2.818239"
                                 z3="-0.536283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.501677"
                                 y3="2.929512"
                                 z3="0.081144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                        </bondArray>
                        <formula concise="C8H7BrO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.98779999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7BrO3/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,10-11H,4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,11,5,6,8,12,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19BrOOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;s5s6;s2s6;s5;s8s9;s1s5;s3s4s6;s7;s9;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 6.805112 0.000000 5.981755 4.289933 0.000000 7.243307 2.759605 2.318308 0.000000 2.977519 4.241470 4.114903 4.935122 0.000000 5.015169 2.432171 2.394730 2.467070 2.480165 0.000000 3.805589 3.714250 2.705377 3.702917 1.412419 1.419214 0.000000 5.482356 1.390212 3.741847 3.028365 2.851286 1.429605 2.445100 0.000000 3.729013 3.725847 5.001528 5.216021 1.421658 2.846297 2.433735 2.452744 0.000000 4.932887 2.446356 4.855470 4.442864 2.454172 2.466373 2.808045 1.420812 1.402718 0.000000 2.076984 5.734028 4.990664 6.225506 1.492648 3.843259 2.525738 4.343879 2.535323 3.823219 0.000000 6.102439 2.894284 1.416553 1.250866 3.829412 1.487609 2.515735 2.550364 4.333610 3.842921 5.038856 0.000000 3.874383 4.583317 2.273037 3.934961 2.177618 2.155663 1.093667 3.426066 3.431934 3.901559 2.745676 2.685051 0.000000 3.727410 4.608871 6.064450 6.296702 2.183181 3.942302 3.429777 3.442636 1.096053 2.165507 2.750737 5.429617 4.343979 0.000000 5.699064 2.686144 5.849317 5.135927 3.447654 3.458196 3.905719 2.180923 2.170296 1.097674 4.703991 4.727673 4.999218 2.492828 0.000000 2.557055 6.248247 4.719745 6.298707 2.178659 4.101056 2.695129 4.883759 3.443714 4.610857 1.098641 5.060575 2.486690 3.783989 5.569624 0.000000 2.551078 6.258505 5.952596 7.054792 2.181670 4.622763 3.416044 4.890905 2.732405 4.110323 1.099081 5.907589 3.747374 2.544253 4.819526 1.811452 0.000000 7.188724 0.991636 5.265676 3.715614 4.688270 3.267586 4.416816 1.972380 3.884816 2.488927 6.159841 3.879523 5.372896 4.590712 2.296679 6.793246 6.552849 0.000000 6.891092 4.806403 0.994349 2.360857 5.107347 3.246340 3.696383 4.491040 5.956198 5.706867 5.967597 1.963966 3.231801 7.029665 6.651427 5.644809 6.934770 5.797985 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2621611 0.3034445 0.2595729</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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19.</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 3655 NPrTT= 18594 LenC2= 3490 LenP2D= 12349.</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= 135 RedAO= T EigKep= 5.58D-04 NBF= 135</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135</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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19.</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">-547.209023492619</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.192120839444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016902653175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.361324642396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169203802951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.331944643140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029379999256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.429400363407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097455720266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.440843532012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011443168605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.441359292920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000515760908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.441475454918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116161998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.441482779743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007324826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.441483436216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000656472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.441483501157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.441483507474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.441483508324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.441483508474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.441483508485</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">-547.441483508488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-547.441483508</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.366458023284e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.560341052295e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.337807896750e+02</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=43473333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74883 IEndB=       74883 NGot=   939524096 MDV=   897308424</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   897308424 LenY=   897289758</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=   9180 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">-2.45981917e-01 -8.92724449e-01 7.95598088e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="19">35 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015702855 0.003293247 -0.017938610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023084944 -0.018621745 -0.005067259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015111172 0.024950846 0.014065915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061419228 -0.025443121 -0.030361573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005054762 0.000362275 0.002593617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003518795 -0.000487545 -0.000474511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000354271 0.008649007 0.002080623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005488513 0.000494754 -0.000368398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008812565 -0.001678853 0.002885433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002919888 0.000440204 -0.001202821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002609756 0.003888243 0.023680237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037873994 0.017691551 0.019287981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000384874 -0.002699165 -0.000036332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001749605 -0.000939819 0.000320977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001258811 -0.006793154 -0.000594447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000803551 -0.002591964 -0.003224533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000052924 0.000094862 -0.003957873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000367684 0.004310670 0.000787579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000791697 -0.004920293 -0.002476005</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061419228</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013875549</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">-547.451508972809</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.451524054646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015081836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.451523786870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000267776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.451524180914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000394044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.451524202468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.451524216414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.451524216640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.451524216667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.451524216675</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">-547.451524217</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">5.360690598220e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.540958051433e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.243614360709e+02</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=43473333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74883 IEndB=       74883 NGot=   939524096 MDV=   897308424</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   897308424 LenY=   897289758</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=   9180 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="135">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="135">O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="135">-18.818268 -18.807556 -18.764726 -10.040786 -10.004288 -9.963494 -9.946580 -9.940460 -9.940164 -9.937013 -9.934099 -1.014180 -1.001137 -0.932852 -0.811687 -0.753442 -0.723204 -0.703680 -0.632029 -0.616554 -0.588539 -0.538855 -0.516452 -0.474857 -0.461137 -0.426119 -0.417146 -0.408129 -0.407643 -0.389383 -0.378398 -0.371136 -0.359009 -0.345104 -0.335268 -0.324096 -0.306129 -0.274101 -0.257470 -0.243137 -0.239724 -0.228570 -0.221683 -0.099052 -0.086621 -0.037332 -0.002552 0.013066 0.038234 0.041481 0.044598 0.056091 0.080639 0.098019 0.113799 0.124191 0.135558 0.141507 0.149755 0.160724 0.177931 0.192639 0.207188 0.233439 0.242541 0.247512 0.263967 0.278884 0.286816 0.287182 0.299333 0.324281 0.335870 0.342876 0.357474 0.358402 0.371863 0.374387 0.388407 0.394061 0.401419 0.418907 0.431162 0.441720 0.449615 0.464055 0.478404 0.483280 0.488566 0.523302 0.536673 0.550967 0.592854 0.613104 0.635381 0.654045 0.663370 0.686523 0.703132 0.711635 0.756279 0.778676 0.794858 0.809220 0.840981 0.857285 0.907779 0.925228 0.942955 0.966370 1.012154 1.072288 1.089038 1.110701 1.121894 1.132964 1.160049 1.208019 1.314428 1.425256 1.584099 1.708530 1.721363 6.087296 22.237540 22.468173 22.524497 22.558721 22.594606 22.654836 22.673665 22.757115 41.457609 41.497894 41.545289</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="135">29.116169 29.116413 29.116822 15.957048 15.956323 15.957713 15.953645 15.954977 15.955047 15.954267 15.953539 2.492017 2.588083 2.858292 1.527484 1.142195 1.562081 1.302710 1.536541 1.671610 1.502832 1.841524 1.533043 1.606528 1.342976 1.435215 1.426691 1.820681 1.709477 1.308220 1.335852 1.612363 1.310862 1.864155 1.952291 2.075812 1.392753 2.396071 1.259417 0.816975 0.741633 2.517709 1.558473 1.774349 1.436945 1.641558 1.716840 1.503922 1.426188 0.447035 0.627989 0.588142 1.425895 1.756668 1.087354 1.374636 1.446820 2.483329 1.716914 1.406452 1.839885 1.516633 1.244330 1.260585 1.399411 1.771760 1.186085 1.281419 1.376253 1.338270 1.415050 1.741156 2.287224 2.202516 1.825613 1.518471 1.613847 1.674657 1.991700 1.699610 1.960624 2.001092 1.545444 2.111126 1.484464 1.535665 1.350095 1.518649 2.706206 1.617261 2.016180 2.751051 2.782910 3.075055 2.261650 2.658099 2.662695 2.149159 2.622667 2.489797 2.310180 2.423002 2.606872 3.010945 2.619008 3.086348 3.108385 2.813920 2.876494 3.057885 3.067178 2.872218 2.849743 2.852313 2.633512 2.952934 2.809075 2.641174 2.736536 2.901587 4.840743 5.062649 5.204127 2.979268 57.405863 57.408207 57.405215 57.401612 57.396330 57.390824 57.396628 57.382473 105.853388 105.846099 105.841452</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.360690598220D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1187.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-10T10:53:58.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Br O O O C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.000205 -0.377187 -0.459600 -0.189610 0.545339 0.146548 -0.451469 0.174542 -0.287589 -0.400820 -0.901076 0.109095 0.285667 0.247128 0.233948 0.290628 0.286712 0.364730 0.382811</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="38">-9.96349 -9.94658 -9.94046 -9.94016 -9.93701 -9.93410 -1.01418 -1.00114 -0.93285 -0.81169 -0.75344 -0.72320 -0.70368 -0.63203 -0.61655 -0.58854 -0.53886 -0.51645 -0.47486 -0.46114 -0.42612 -0.41715 -0.40813 -0.40764 -0.38938 -0.37840 -0.37114 -0.35901 -0.34510 -0.33527 -0.32410 -0.30613 -0.27410 -0.25747 -0.24314 -0.23972 -0.22857 -0.22168</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.09905 -0.08662 -0.03733 -0.00255 0.01307 0.03823 0.04148 0.04460 0.05609 0.08064 0.09802 0.11380 0.12419 0.13556 0.14151 0.14975 0.16072 0.17793 0.19264 0.20719 0.23344 0.24254 0.24751 0.26397 0.27888 0.28682 0.28718 0.29933 0.32428 0.33587 0.34288 0.35747 0.35840 0.37186 0.37439 0.38841 0.39406 0.40142 0.41891 0.43116 0.44172 0.44962 0.46405 0.47840 0.48328 0.48857 0.52330 0.53667 0.55097 0.59285 0.61310 0.63538 0.65405 0.66337 0.68652 0.70313 0.71163 0.75628 0.77868 0.79486 0.80922 0.84098 0.85728 0.90778 0.92523 0.94295 0.96637 1.01215 1.07229 1.08904 1.11070 1.12189 1.13296 1.16005 1.20802 1.31443 1.42526 1.58410 1.70853 1.72136 6.08730 22.23754 22.46817 22.52450 22.55872 22.59461 22.65484 22.67366 22.75711 41.45761 41.49789 41.54529</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="135">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="135">-18.81827 -18.80756 -18.76473 -10.04079 -10.00429 -9.96349 -9.94658 -9.94046 -9.94016 -9.93701 -9.93410 -1.01418 -1.00114 -0.93285 -0.81169 -0.75344 -0.72320 -0.70368 -0.63203 -0.61655 -0.58854 -0.53886 -0.51645 -0.47486 -0.46114 -0.42612 -0.41715 -0.40813 -0.40764 -0.38938 -0.37840 -0.37114 -0.35901 -0.34510 -0.33527 -0.32410 -0.30613 -0.27410 -0.25747 -0.24314 -0.23972 -0.22857 -0.22168 -0.09905 -0.08662 -0.03733 -0.00255 0.01307 0.03823 0.04148 0.04460 0.05609 0.08064 0.09802 0.11380 0.12419 0.13556 0.14151 0.14975 0.16072 0.17793 0.19264 0.20719 0.23344 0.24254 0.24751 0.26397 0.27888 0.28682 0.28718 0.29933 0.32428 0.33587 0.34288 0.35747 0.35840 0.37186 0.37439 0.38841 0.39406 0.40142 0.41891 0.43116 0.44172 0.44962 0.46405 0.47840 0.48328 0.48857 0.52330 0.53667 0.55097 0.59285 0.61310 0.63538 0.65405 0.66337 0.68652 0.70313 0.71163 0.75628 0.77868 0.79486 0.80922 0.84098 0.85728 0.90778 0.92523 0.94295 0.96637 1.01215 1.07229 1.08904 1.11070 1.12189 1.13296 1.16005 1.20802 1.31443 1.42526 1.58410 1.70853 1.72136 6.08730 22.23754 22.46817 22.52450 22.55872 22.59461 22.65484 22.67366 22.75711 41.45761 41.49789 41.54529</array>
                        <matrix cols="135"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="135">0.00002 0.00001 -0.00001 -0.00017 -0.00017 0.00010 -0.00014 -0.00026 -0.00017 -0.00016 -0.00006 0.00009 0.00008 -0.00013 0.06067 0.35107 0.15746 0.37963 -0.24270 -0.08218 -0.08437 -0.05985 -0.01447 -0.03425 -0.01039 -0.01283 0.00136 0.01697 0.01791 -0.00508 0.06859 0.00327 -0.09453 0.00053 -0.01465 -0.00196 0.03005 0.00001 -0.00042 -0.00066 0.00117 -0.00054 0.01848 -0.03889 -0.12046 -0.07917 -0.05671 0.01626 0.00605 -0.00167 -0.02922 0.00430 -0.00435 0.01720 -0.05695 0.06023 0.03569 -0.00295 0.00286 -0.00169 -0.00473 0.02344 0.00907 0.01632 0.00140 -0.01650 0.01081 0.04725 0.04863 0.01268 0.01346 0.03307 -0.00976 0.02010 0.02156 0.02496 0.07832 -0.00374 -0.00200 -0.00879 -0.01301 -0.05777 0.12339 -0.00692 0.01355 -0.01627 -0.00716 0.01946 -0.01552 0.06488 0.07450 0.01697 -0.01972 -0.00308 0.02320 0.00079 -0.02858 -0.05688 0.00202 0.05346 0.01035 -0.00647 0.01177 0.04119 0.04678 0.02359 -0.03276 -0.01038 -0.00092 0.01925 0.03382 -0.01240 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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="135">1.21562 0.76844 1.24365 1.33686 1.06084 0.47452 0.55031 0.31622 0.02897 0.03182 0.02239 1.13234 0.85936 0.95512 0.89695 1.12041 1.04350 1.28414 0.35291 0.23018 0.49794 1.13236 0.85939 0.95155 0.89521 1.16706 1.00938 1.26710 0.40041 0.25331 0.51973 1.13256 0.85911 0.97955 0.85616 1.06421 1.29022 1.01377 0.21930 0.43515 0.36371 1.17434 0.81406 0.75392 0.35582 0.89351 0.90657 0.80569 -0.19614 -0.26695 0.20663 1.17428 0.81397 0.74892 0.44681 0.90418 0.88894 0.83779 -0.09107 -0.11668 0.23753 1.17441 0.81388 0.75504 0.60538 0.90602 0.96471 0.73005 0.06390 0.20442 0.21459 1.17448 0.81386 0.77629 0.35716 0.80811 0.92573 0.78438 0.04066 -0.03485 0.17601 1.17443 0.81402 0.75888 0.54807 0.93272 0.92422 0.74063 0.12956 0.07423 0.21955 1.17432 0.81414 0.74642 0.52983 0.90342 0.92415 0.81189 0.05095 0.15582 0.27062 1.17444 0.81410 0.72335 0.90712 0.87409 0.96117 0.75952 0.15754 0.30129 0.18469 1.17463 0.81387 0.80346 0.24399 0.89624 0.80637 0.73900 0.12117 0.11964 0.17112 0.50928 0.20026 0.51390 0.24212 0.51206 0.26181 0.51031 0.19998 0.51036 0.20497 0.48281 0.15521 0.47220 0.14196</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Br O O O C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.049638 -0.372838 -0.455503 -0.213736 0.552532 0.155338 -0.432401 0.178163 -0.316327 -0.381558 -0.857321 0.110522 0.290454 0.243983 0.226125 0.289715 0.284674 0.361974 0.385843</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.31612961e-01 -1.00815360e+00 7.93306865e-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">-0.5887 -2.5625 2.0164</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3134</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.5844 -60.3955 -80.4474</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.1321 -5.5054 3.1781</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.1086 18.0803 -1.9717 5.1321 -5.5054 3.1781</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">130.5380 -53.4421 32.1238 80.2929 -16.1338 41.6581 40.6257 -6.1974 6.8686 -0.1046</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3280.7809 -714.9777 -232.2724 211.2851 -131.1090 136.8703 44.2535 -83.2068 13.8741 -545.5880 -507.6174 -197.5749 20.2826 -50.9836 27.3351</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">-547.4515242</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.493E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.618E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-11.9763469,13.442224,-1.465877,3.8155667,-4.0931354,2.362846</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H7Br1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.231613 -1.0081536 0.7933069</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="-4.01721473"
                        y3="0.99551108"
                        z3="-1.03726213">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000031109 0.000002280 -0.000047220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000055105 0.000006391 0.000010736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000024720 -0.000022082 -0.000017723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000067645 0.000021616 0.000014622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000023767 0.000031813 0.000001258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000020065 0.000005501 0.000005149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009000 -0.000007259 0.000002471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000053361 -0.000011533 -0.000016083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000018813 -0.000024468 -0.000004685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000027053 -0.000006068 0.000010521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000074629 -0.000039689 0.000049496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000084724 0.000013928 -0.000010155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005513 -0.000003026 -0.000004615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001150 0.000004000 0.000005817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009542 0.000001711 0.000005983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000014389 0.000001434 -0.000012552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008823 0.000008346 -0.000001854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016463 0.000005051 0.000010528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018632 0.000012056 -0.000001698</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.14132028"
                        y3="-1.83576911"
                        z3="-0.43241199"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.67397562"
                        y3="2.38578401"
                        z3="0.1705836"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.18964942"
                        y3="0.71613502"
                        z3="-0.36752234"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.62506769"
                        y3="-0.0643586"
                        z3="0.38397996"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.81606658"
                        y3="0.15612567"
                        z3="0.00521026"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.45658379"
                        y3="0.72197157"
                        z3="0.27787781"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.90360587"
                        y3="-1.26012187"
                        z3="-0.16900418"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.51118863"
                        y3="-1.47021875"
                        z3="0.20593781"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.26715501"
                        y3="-2.05849941"
                        z3="-0.06594964"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.94386274"
                        y3="0.5651935"
                        z3="0.6880224"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.01170131"
                        y3="1.03570203"
                        z3="-0.09369413"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.51219218"
                        y3="1.80734151"
                        z3="0.40030256"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.40574087"
                        y3="-2.1001053"
                        z3="0.27189547"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.19231254"
                        y3="-3.14544947"
                        z3="-0.19946501"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.86041753"
                        y3="1.54612387"
                        z3="1.1756941"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.63230763"
                        y3="-0.09144092"
                        z3="1.23834396"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.05584714"
                        y3="-2.81823931"
                        z3="-0.53628321"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.50167712"
                        y3="2.92951248"
                        z3="0.0811437"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">223.98779999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H7BrO3/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,10-11H,4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,11,5,6,8,12,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19BrOOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;s5s6;s2s6;s5;s8s9;s1s5;s3s4s6;s7;s9;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225165</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Dec-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">51</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H7BrO3)]</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="-4.01722"
                        y3="0.99551"
                        z3="-1.03726"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.14132"
                        y3="-1.83577"
                        z3="-0.43241"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.67398"
                        y3="2.38578"
                        z3="0.17058"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.18965"
                        y3="0.71614"
                        z3="-0.36752"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.62507"
                        y3="-0.06436"
                        z3="0.38398"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.81607"
                        y3="0.15613"
                        z3="0.00521"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.45658"
                        y3="0.72197"
                        z3="0.27788"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.90361"
                        y3="-1.26012"
                        z3="-0.1690"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.51119"
                        y3="-1.47022"
                        z3="0.20594"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.26716"
                        y3="-2.0585"
                        z3="-0.06595"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.94386"
                        y3="0.56519"
                        z3="0.68802"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.0117"
                        y3="1.0357"
                        z3="-0.09369"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.51219"
                        y3="1.80734"
                        z3="0.4003"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.40574"
                        y3="-2.10011"
                        z3="0.2719"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.19231"
                        y3="-3.14545"
                        z3="-0.19947"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.86042"
                        y3="1.54612"
                        z3="1.17569"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.63231"
                        y3="-0.09144"
                        z3="1.23834"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.05585"
                        y3="-2.81824"
                        z3="-0.53628"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.50168"
                        y3="2.92951"
                        z3="0.08114"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
               </bondArray>
               <formula concise="C8H7BrO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">223.98779999999988</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/C8H7BrO3/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,10-11H,4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,11,5,6,8,12,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19BrOOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;s5s6;s2s6;s5;s8s9;s1s5;s3s4s6;s7;s9;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8854.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=000225165-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">000225165</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">79 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">78.9183361 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000198 0.000039 0.034815 0.007032</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.036475e-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">633.0760449011</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">135</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">311</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">135</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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="-4.017215"
                                 y3="0.995511"
                                 z3="-1.037262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.14132"
                                 y3="-1.835769"
                                 z3="-0.432412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.673976"
                                 y3="2.385784"
                                 z3="0.170584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.189649"
                                 y3="0.716135"
                                 z3="-0.367522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.625068"
                                 y3="-0.064359"
                                 z3="0.38398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.816067"
                                 y3="0.156126"
                                 z3="0.00521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.456584"
                                 y3="0.721972"
                                 z3="0.277878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.903606"
                                 y3="-1.260122"
                                 z3="-0.169004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.511189"
                                 y3="-1.470219"
                                 z3="0.205938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.267155"
                                 y3="-2.058499"
                                 z3="-0.06595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.943863"
                                 y3="0.565193"
                                 z3="0.688022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.011701"
                                 y3="1.035702"
                                 z3="-0.093694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.512192"
                                 y3="1.807342"
                                 z3="0.400303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.405741"
                                 y3="-2.100105"
                                 z3="0.271895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.192313"
                                 y3="-3.145449"
                                 z3="-0.199465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.860418"
                                 y3="1.546124"
                                 z3="1.175694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.632308"
                                 y3="-0.091441"
                                 z3="1.238344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.055847"
                                 y3="-2.818239"
                                 z3="-0.536283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.501677"
                                 y3="2.929512"
                                 z3="0.081144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                        </bondArray>
                        <formula concise="C8H7BrO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.98779999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7BrO3/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,10-11H,4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,11,5,6,8,12,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19BrOOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;s5s6;s2s6;s5;s8s9;s1s5;s3s4s6;s7;s9;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 6.805112 0.000000 5.981756 4.289933 0.000000 7.243307 2.759605 2.318308 0.000000 2.977519 4.241470 4.114903 4.935122 0.000000 5.015170 2.432171 2.394730 2.467069 2.480165 0.000000 3.805589 3.714250 2.705378 3.702916 1.412420 1.419215 0.000000 5.482356 1.390212 3.741847 3.028365 2.851286 1.429606 2.445101 0.000000 3.729013 3.725847 5.001528 5.216021 1.421657 2.846298 2.433735 2.452745 0.000000 4.932887 2.446355 4.855470 4.442863 2.454172 2.466373 2.808046 1.420812 1.402718 0.000000 2.076984 5.734028 4.990664 6.225506 1.492648 3.843259 2.525738 4.343879 2.535323 3.823218 0.000000 6.102439 2.894283 1.416553 1.250866 3.829412 1.487608 2.515735 2.550363 4.333610 3.842920 5.038856 0.000000 3.874384 4.583317 2.273037 3.934961 2.177619 2.155663 1.093667 3.426066 3.431935 3.901559 2.745677 2.685051 0.000000 3.727409 4.608870 6.064450 6.296702 2.183180 3.942302 3.429777 3.442636 1.096052 2.165507 2.750736 5.429616 4.343980 0.000000 5.699064 2.686144 5.849317 5.135927 3.447653 3.458196 3.905719 2.180923 2.170295 1.097674 4.703990 4.727673 4.999218 2.492827 0.000000 2.557055 6.248247 4.719746 6.298707 2.178659 4.101057 2.695129 4.883759 3.443715 4.610857 1.098641 5.060575 2.486691 3.783989 5.569623 0.000000 2.551078 6.258505 5.952596 7.054791 2.181670 4.622764 3.416044 4.890906 2.732405 4.110323 1.099081 5.907590 3.747374 2.544253 4.819525 1.811452 0.000000 7.188724 0.991636 5.265676 3.715614 4.688270 3.267586 4.416816 1.972380 3.884816 2.488927 6.159840 3.879523 5.372897 4.590712 2.296679 6.793246 6.552849 0.000000 6.891092 4.806402 0.994348 2.360857 5.107347 3.246339 3.696383 4.491040 5.956198 5.706866 5.967597 1.963966 3.231800 7.029665 6.651427 5.644809 6.934770 5.797984 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H7BrO3</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="3.202642"
                                 y3="-0.315232"
                                 z3="-0.441996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.319239"
                                 y3="1.62611"
                                 z3="-0.518182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.330623"
                                 y3="-2.47317"
                                 z3="0.270529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.003593"
                                 y3="-1.046764"
                                 z3="-0.465057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.558393"
                                 y3="0.423865"
                                 z3="0.71009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.779205"
                                 y3="-0.148291"
                                 z3="0.110509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.473203"
                                 y3="-0.522221"
                                 z3="0.521244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.04539"
                                 y3="1.237335"
                                 z3="-0.119619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.268074"
                                 y3="1.795396"
                                 z3="0.474025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.012928"
                                 y3="2.195602"
                                 z3="0.065996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.915646"
                                 y3="-0.005924"
                                 z3="1.158577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.825288"
                                 y3="-1.19036"
                                 z3="-0.070541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.279429"
                                 y3="-1.58598"
                                 z3="0.685493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.055447"
                                 y3="2.546981"
                                 z3="0.602448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.224785"
                                 y3="3.257969"
                                 z3="-0.111155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.921994"
                                 y3="-0.978497"
                                 z3="1.669532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.448628"
                                 y3="0.75291"
                                 z3="1.74856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.361498"
                                 y3="2.608417"
                                 z3="-0.647135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.061802"
                                 y3="-3.130493"
                                 z3="0.122095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                        </bondArray>
                        <formula concise="C8H7BrO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.98779999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7BrO3/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,10-11H,4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,11,5,6,8,12,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19BrOOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;s5s6;s2s6;s5;s8s9;s1s5;s3s4s6;s7;s9;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2621612 0.3034445 0.2595729</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= 3655 NPrTT= 18594 LenC2= 3490 LenP2D= 12349.</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= 135 RedAO= T EigKep= 5.58D-04 NBF= 135</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135</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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19.</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">-547.224709789714</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.163226897831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.061482891883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.346936430163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183709532331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.331071907805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015864522357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.423153912944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092082005138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.450827047397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027673134453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.451332828246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000505780849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.451508157970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175329724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.451523065860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014907890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.451524498106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001432246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.451524612104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.451524629506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.451524630687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.451524630918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.451524630939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.451524630937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-547.451524631</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.360689399229e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.540957838598e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.243613291434e+02</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=43473553.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75103 IEndB=       75103 NGot=   939524096 MDV=   897308204</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   897308204 LenY=   897289538</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=   9180 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=    19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     20 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=1111111111111111111</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= 939523767 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=43404351.</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= 9180 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 0 Test12= 6.59D-15 1.67D-09 XBig12= 4.53D+02 1.47D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 59 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 1 Test12= 6.59D-15 1.67D-09 XBig12= 1.62D+02 2.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 6.59D-15 1.67D-09 XBig12= 7.49D-01 1.61D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 3 Test12= 6.59D-15 1.67D-09 XBig12= 6.36D-04 2.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 6.59D-15 1.67D-09 XBig12= 1.21D-07 3.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 6.59D-15 1.67D-09 XBig12= 1.68D-11 6.50D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.59D-15 1.67D-09 XBig12= 4.83D-15 9.95D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 288 with 60 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 119.36 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">173.949 -3.737 118.109 4.350 -2.053 66.034</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">342.231 -18.563 228.981 23.591 -9.497 115.938</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">PT666.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-10T10:56:57.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.81826 -18.80756 -18.76473 -10.04079 -10.00429 -9.96349 -9.94659 -9.94046 -9.94017 -9.93702 -9.93411 -1.01418 -1.00114 -0.93286 -0.81169 -0.75344 -0.72321 -0.70368 -0.63203 -0.61656 -0.58854 -0.53886 -0.51645 -0.47486 -0.46114 -0.42612 -0.41715 -0.40813 -0.40765 -0.38938 -0.37840 -0.37114 -0.35901 -0.34510 -0.33527 -0.32409 -0.30613 -0.27410 -0.25747 -0.24312 -0.23972 -0.22857 -0.22168</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.09905 -0.08662 -0.03734 -0.00255 0.01306 0.03822 0.04150 0.04455 0.05604 0.08063 0.09802 0.11378 0.12418 0.13555 0.14150 0.14974 0.16071 0.17793 0.19264 0.20717 0.23341 0.24253 0.24747 0.26396 0.27889 0.28679 0.28713 0.29935 0.32428 0.33588 0.34286 0.35747 0.35839 0.37185 0.37439 0.38840 0.39406 0.40135 0.41892 0.43116 0.44171 0.44967 0.46405 0.47841 0.48328 0.48858 0.52329 0.53667 0.55097 0.59284 0.61313 0.63537 0.65405 0.66337 0.68652 0.70314 0.71167 0.75625 0.77864 0.79485 0.80920 0.84096 0.85728 0.90778 0.92522 0.94294 0.96635 1.01213 1.07224 1.08899 1.11068 1.12184 1.13297 1.16001 1.20802 1.31443 1.42527 1.58413 1.70852 1.72143 6.08729 22.23754 22.46817 22.52449 22.55871 22.59460 22.65483 22.67366 22.75711 41.45761 41.49790 41.54529</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="19">Br O O O C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="19">-0.049606 -0.372799 -0.455485 -0.213727 0.552496 0.155239 -0.432279 0.178052 -0.316245 -0.381564 -0.857359 0.110498 0.290459 0.243959 0.226151 0.289718 0.284678 0.361977 0.385838</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Br O O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.049606 -0.010822 -0.069647 -0.213727 0.552496 0.155239 -0.141820 0.178052 -0.072286 -0.155413 -0.282962 0.110498</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.01510038e-02 1.04692704e+00 7.76605865e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.73949185e+02 -3.73722858e+00 1.18108793e+02 4.34952417e+00 -2.05303446e+00 6.60341994e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.5810 -4.9537 -0.0007 -0.0007 -0.0005 2.3602 30.1718 32.0361 65.2813</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="51">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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</module>
