<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103493</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.0128"
                        y3="1.6607"
                        z3="1.6833"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.0817"
                        y3="1.2746"
                        z3="-1.8929"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.2603"
                        y3="-1.1689"
                        z3="-0.1560"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.3173"
                        y3="-1.0921"
                        z3="0.3693"/>
                  <atom elementType="O" id="a5" x3="2.6829" y3="0.9808" z3="0.5534"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.6565"
                        y3="0.8599"
                        z3="-0.8030"/>
                  <atom elementType="C" id="a7" x3="0.4295" y3="0.0405" z3="0.6716"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.4165"
                        y3="-0.1021"
                        z3="-0.5868"/>
                  <atom elementType="C" id="a9" x3="1.9125" y3="0.0502" z3="0.3597"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.9182"
                        y3="-0.0205"
                        z3="-0.3820"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.6445"
                        y3="-1.3293"
                        z3="-0.4821"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.7159"
                        y3="-1.1538"
                        z3="0.6655"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.2272"
                        y3="-0.7676"
                        z3="1.3828"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.1991"
                        y3="-1.0386"
                        z3="-1.1130"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.7854"
                        y3="-2.3378"
                        z3="-0.8796"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.2606"
                        y3="-1.2160"
                        z3="0.4150"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.9389"
                        y3="-0.6056"
                        z3="-1.2482"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.8972"
                        y3="-2.0500"
                        z3="1.2648"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.2961"
                        y3="-1.2263"
                        z3="-0.2592"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.0189"
                        y3="-0.2767"
                        z3="1.2452"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <formula concise="C 6 H 8 Br 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">295.86979999999994</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/C6H8Br2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:20BrBrOOO1O1CCC3C3CCHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;/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-2500.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=000103493.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000103493</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">79 79 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 3 4 4 5 6 7 7 7 8 8 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">7 8 9 11 10 12 9 10 8 9 13 10 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.9551 1.962 1.3686 1.4311 1.3682 1.431 1.2235 1.2237 1.523 1.5155 1.0953 1.5178 1.096 1.0931 1.0942 1.0942 1.0933 1.0941 1.0942</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="32">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">9 10 1 1 1 8 8 9 2 2 2 7 7 10 3 3 5 4 4 6 3 3 3 15 15 16 4 4 4 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">11 12 8 9 13 9 13 13 7 10 14 10 14 14 5 7 7 6 8 8 15 16 17 16 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">115.5622 115.6281 112.7534 108.0454 103.6529 111.9698 111.3962 108.6079 110.0773 107.6579 103.2732 115.6619 111.5009 107.8773 125.249 108.6948 126.0465 125.1982 108.6981 126.0999 108.1155 110.2543 110.2207 108.7292 108.7178 110.7353 108.1136 110.2572 110.2289 108.7267 108.7099 110.7362</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">11 11 9 9 9 12 12 10 10 10 1 1 1 9 9 9 13 13 13 1 1 8 8 13 13 2 2 7 7 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">9 9 11 11 11 10 10 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="31">5 7 15 16 17 6 8 18 19 20 2 10 14 2 10 14 2 10 14 3 5 3 5 3 5 4 6 4 6 4 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="31">0.0046 -178.9189 179.96 61.2205 -61.3335 0.0098 179.3443 179.9544 61.2173 -61.3451 68.626 -53.6436 -177.3754 -53.4747 -175.7444 60.5238 -175.3188 62.4116 -61.3202 170.407 -8.5058 -64.8387 116.2485 58.5904 -120.3224 171.182 -9.491 -65.2706 114.0564 60.3364 -120.3366</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">92</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 3741 NPrTT= 18391 LenC2= 3500 LenP2D= 12138.</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= 138 RedAO= T EigKep= 2.86D-03 NBF= 138</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 92</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="54">0.00157 0.00553 0.00816 0.01279 0.01280 0.02106 0.02124 0.04168 0.04269 0.04838 0.05153 0.05500 0.05654 0.09235 0.10096 0.10328 0.10346 0.10781 0.10783 0.13650 0.15549 0.15755 0.16000 0.16002 0.16037 0.16046 0.16717 0.18460 0.18682 0.21833 0.23287 0.23857 0.24749 0.25000 0.25043 0.25282 0.27013 0.29407 0.30738 0.31154 0.34005 0.34086 0.34195 0.34332 0.34337 0.34346 0.34447 0.34983 0.35371 0.40841 0.49692 0.51273 0.90919 0.93923</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.87547575D-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">0.00063917 0.00000020</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000022 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="82">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 A30 A31 A32 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="82">3.78841 3.78925 2.64270 2.80895 2.64255 2.80890 2.34606 2.34611 2.91186 2.90704 2.08715 2.90741 2.08753 2.07572 2.08329 2.08315 2.07572 2.08337 2.08305 2.01571 2.01590 1.96232 1.93668 1.81961 1.96979 1.86829 1.89851 1.96207 1.93623 1.81905 1.97155 1.86863 1.89745 2.16569 1.87850 2.23839 2.16559 1.87985 2.23702 1.82787 1.92011 1.91549 1.94355 1.94304 1.91231 1.82776 1.91988 1.91596 1.94341 1.94302 1.91233 -0.03401 -3.14112 3.13597 1.04560 -1.05979 -0.02965 -3.13333 -3.14080 1.05235 -1.05322 1.15831 -1.04929 -3.13746 -1.04865 3.02693 0.93876 -3.13685 0.93874 -1.14943 -3.11450 0.06346 -0.89391 2.28405 1.17676 -1.92846 -3.08982 0.09171 -0.86854 2.31299 1.20296 -1.89869</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="82">-0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00005 0.00005 0.00008 -0.00009 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="82">-0.00002 -0.00008 0.00001 -0.00002 0.00001 -0.00002 0.00006 0.00006 -0.00004 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00004 0.00003 0.00000 0.00003 0.00003 0.00002 0.00002 0.00006 -0.00017 0.00010 0.00006 -0.00006 0.00003 0.00007 -0.00010 0.00000 0.00001 -0.00004 0.00006 0.00002 -0.00007 0.00007 -0.00002 -0.00002 0.00006 -0.00001 -0.00001 -0.00004 0.00010 0.00010 -0.00014 -0.00001 -0.00002 -0.00005 0.00011 0.00012 -0.00014 -0.00008 -0.00051 0.00000 -0.00011 0.00010 -0.00005 -0.00055 0.00003 -0.00008 0.00014 -0.00041 -0.00034 -0.00040 -0.00026 -0.00019 -0.00025 -0.00030 -0.00023 -0.00029 0.00011 -0.00034 0.00009 -0.00036 0.00007 -0.00038 0.00010 -0.00042 0.00013 -0.00039 0.00012 -0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="82">-0.00001 -0.00001 -0.00006 -0.00013 -0.00010 -0.00015 0.00002 0.00006 -0.00032 0.00008 0.00001 -0.00001 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00003 0.00003 0.00007 0.00002 -0.00009 0.00003 0.00003 0.00001 -0.00007 0.00010 -0.00003 -0.00002 0.00006 -0.00010 -0.00003 0.00014 -0.00012 0.00001 0.00009 -0.00005 0.00001 0.00004 0.00000 0.00008 0.00006 0.00005 0.00005 -0.00022 0.00000 0.00007 0.00007 0.00005 0.00006 -0.00024 -0.00027 0.00038 0.00004 -0.00005 0.00013 0.00016 0.00011 0.00025 0.00015 0.00035 -0.00044 -0.00030 -0.00040 -0.00042 -0.00028 -0.00038 -0.00050 -0.00036 -0.00045 -0.00043 0.00025 -0.00052 0.00017 -0.00054 0.00015 0.00021 0.00016 0.00007 0.00002 0.00007 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="82">-0.00003 -0.00009 -0.00004 -0.00015 -0.00009 -0.00017 0.00008 0.00012 -0.00036 0.00007 0.00004 -0.00001 0.00004 -0.00005 0.00006 0.00006 -0.00005 0.00006 0.00006 0.00008 0.00005 -0.00003 -0.00014 0.00012 0.00006 -0.00013 0.00013 0.00004 -0.00013 0.00006 -0.00008 -0.00007 0.00020 -0.00010 -0.00007 0.00016 -0.00007 -0.00001 0.00010 -0.00001 0.00007 0.00001 0.00015 0.00015 -0.00035 -0.00001 0.00005 0.00002 0.00016 0.00018 -0.00038 -0.00035 -0.00013 0.00005 -0.00016 0.00023 0.00010 -0.00044 0.00028 0.00007 0.00049 -0.00085 -0.00064 -0.00079 -0.00068 -0.00048 -0.00063 -0.00080 -0.00059 -0.00074 -0.00032 -0.00008 -0.00043 -0.00019 -0.00047 -0.00023 0.00031 -0.00026 0.00020 -0.00037 0.00019 -0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="82">3.78838 3.78916 2.64265 2.80880 2.64246 2.80873 2.34613 2.34623 2.91150 2.90711 2.08719 2.90740 2.08757 2.07567 2.08335 2.08321 2.07566 2.08343 2.08311 2.01579 2.01595 1.96229 1.93654 1.81973 1.96986 1.86816 1.89864 1.96211 1.93611 1.81911 1.97147 1.86857 1.89765 2.16560 1.87844 2.23855 2.16552 1.87984 2.23712 1.82786 1.92018 1.91550 1.94370 1.94319 1.91195 1.82775 1.91994 1.91598 1.94357 1.94320 1.91195 -0.03437 -3.14126 3.13602 1.04544 -1.05956 -0.02955 -3.13378 -3.14052 1.05242 -1.05273 1.15746 -1.04993 -3.13825 -1.04934 3.02646 0.93814 -3.13765 0.93815 -1.15017 -3.11482 0.06338 -0.89434 2.28386 1.17630 -1.92869 -3.08951 0.09145 -0.86834 2.31262 1.20316 -1.89907</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">0.000090 0.000021 0.002297 0.000639</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.230396e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 3 4 4 5 6 7 7 7 8 8 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">7 8 9 11 10 12 9 10 8 9 13 10 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">2.0047 2.0052 1.3985 1.4864 1.3984 1.4864 1.2415 1.2415 1.5409 1.5383 1.1045 1.5385 1.1047 1.0984 1.1024 1.1024 1.0984 1.1025 1.1023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="32">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">9 10 1 1 1 8 8 9 2 2 2 7 7 10 3 3 5 4 4 6 3 3 3 15 15 16 4 4 4 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">11 12 8 9 13 9 13 13 7 10 14 10 14 14 5 7 7 6 8 8 15 16 17 16 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">115.4915 115.5024 112.4329 110.9635 104.2561 112.8608 107.0449 108.7763 112.4181 110.9381 104.2237 112.9616 107.0649 108.7161 124.0851 107.6303 128.2504 124.0791 107.7075 128.172 104.7291 110.0144 109.7494 111.3571 111.3279 109.5671 104.7229 110.0013 109.7763 111.3492 111.327 109.5685</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">11 11 9 9 9 12 12 10 10 10 1 1 1 9 9 9 13 13 13 1 1 8 8 13 13 2 2 7 7 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">9 9 11 11 11 10 10 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="30">5 7 15 16 17 6 8 18 19 20 2 10 14 2 10 14 2 10 14 3 5 3 5 3 5 4 6 4 6 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="30">-1.9488 -179.9731 179.678 59.9083 -60.7216 -1.6988 -179.5268 -179.9546 60.2953 -60.3451 66.3662 -60.1198 -179.7631 -60.0835 173.4306 53.7872 -179.7283 53.7857 -65.8576 -178.4477 3.636 -51.2175 130.8662 67.4237 -110.4926 -177.0338 5.2545 -49.7636 132.5247 68.9246</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.0128"
                                 y3="1.6607"
                                 z3="1.6833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.0817"
                                 y3="1.2746"
                                 z3="-1.8929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.2603"
                                 y3="-1.1689"
                                 z3="-0.1560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.3173"
                                 y3="-1.0921"
                                 z3="0.3693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="2.6829" y3="0.9808" z3="0.5534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.6565"
                                 y3="0.8599"
                                 z3="-0.8030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.4295" y3="0.0405" z3="0.6716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.4165"
                                 y3="-0.1021"
                                 z3="-0.5868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.9125" y3="0.0502" z3="0.3597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.9182"
                                 y3="-0.0205"
                                 z3="-0.3820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.6445"
                                 y3="-1.3293"
                                 z3="-0.4821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.7159"
                                 y3="-1.1538"
                                 z3="0.6655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.2272"
                                 y3="-0.7676"
                                 z3="1.3828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.1991"
                                 y3="-1.0386"
                                 z3="-1.1130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.7854"
                                 y3="-2.3378"
                                 z3="-0.8796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.2606"
                                 y3="-1.2160"
                                 z3="0.4150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.9389"
                                 y3="-0.6056"
                                 z3="-1.2482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.8972"
                                 y3="-2.0500"
                                 z3="1.2648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.2961"
                                 y3="-1.2263"
                                 z3="-0.2592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.0189"
                                 y3="-0.2767"
                                 z3="1.2452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 8 Br 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">295.86979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8Br2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:20BrBrOOO1O1CCC3C3CCHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5580567 0.4010084 0.3436433</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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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  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>
                        <scalar dataType="xsd:string" dictRef="x:label">20  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="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="138">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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|20  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="138">1.21464 0.77259 1.35806 1.05262 1.24339 0.50483 0.24954 0.42142 0.02829 0.02141 0.02777 1.21481 0.77159 1.34636 1.14514 1.16310 0.49450 0.32155 0.36164 0.02796 0.02430 0.02640 1.13230 0.85937 0.94709 0.87189 1.08931 1.13645 1.22961 0.25539 0.29917 0.41874 1.13230 0.85937 0.94760 0.87091 1.08025 1.17202 1.20243 0.24338 0.34399 0.38630 1.13252 0.85912 0.98043 0.84579 1.21303 1.12998 1.04258 0.31530 0.28466 0.35704 1.13252 0.85912 0.98053 0.84654 1.22571 1.09456 1.06481 0.32407 0.28787 0.34763 1.17437 0.81393 0.71821 0.81034 0.87894 0.84666 0.87751 0.13971 0.20073 0.16238 1.17438 0.81392 0.71908 0.80832 0.87838 0.88393 0.83715 0.14476 0.22919 0.13143 1.17453 0.81395 0.80297 0.17870 0.91244 0.80602 0.75572 0.02223 0.05690 0.13905 1.17454 0.81394 0.80348 0.17500 0.91272 0.79686 0.76456 0.02099 0.07717 0.12042 1.17428 0.81435 0.75160 0.66057 0.70496 0.98839 0.97445 0.05248 0.20305 0.18836 1.17428 0.81435 0.75168 0.66042 0.69859 0.99275 0.97672 0.04980 0.20311 0.19073 0.50463 0.14366 0.50404 0.13946 0.51543 0.24450 0.51341 0.24099 0.51291 0.23478 0.51534 0.24424 0.51339 0.24052 0.51297 0.23566</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1140 -5.3641 0.5710</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3956</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.3759 -90.8203 -88.8601</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0735 -8.5305 0.5105</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.6429 -5.8015 -3.8414 -1.0735 -8.5305 0.5105</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.9847 -71.8936 5.7805 -1.0049 -84.2137 7.3945 1.0321 -25.9924 1.3852 -5.2242</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2012.3432 -751.5331 -809.0389 -11.9449 -81.5471 -9.1318 -3.3777 16.2509 -18.2615 -495.4621 -505.7237 -237.4629 -2.2387 -18.3096 5.0385</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-0.111412"
                                 y3="1.799562"
                                 z3="1.678726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.131953"
                                 y3="1.472105"
                                 z3="-1.978851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.161165"
                                 y3="-1.115097"
                                 z3="-0.267279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.191866"
                                 y3="-0.98941"
                                 z3="0.468642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.782839"
                                 y3="0.781709"
                                 z3="0.940429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.780079"
                                 y3="0.63255"
                                 z3="-1.101599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.377072"
                                 y3="0.146806"
                                 z3="0.654634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.385428"
                                 y3="0.034999"
                                 z3="-0.679696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.901785"
                                 y3="0.036362"
                                 z3="0.482747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.912099"
                                 y3="-0.016534"
                                 z3="-0.496085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.596148"
                                 y3="-1.39216"
                                 z3="-0.538466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.632301"
                                 y3="-1.191504"
                                 z3="0.774761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.030595"
                                 y3="-0.682921"
                                 z3="1.296013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.054918"
                                 y3="-0.900972"
                                 z3="-1.164493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.595399"
                                 y3="-2.322025"
                                 z3="-1.123171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.142634"
                                 y3="-1.515382"
                                 z3="0.411018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.03466"
                                 y3="-0.558674"
                                 z3="-1.111348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.647165"
                                 y3="-1.978861"
                                 z3="1.540516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.170582"
                                 y3="-1.505818"
                                 z3="-0.134584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.067797"
                                 y3="-0.253335"
                                 z3="1.155884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 8 Br 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">295.86979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8Br2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:20BrBrOOO1O1CCC3C3CCHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 3.680261 0.000000 4.176934 3.706858 0.000000 3.683878 4.177249 4.416589 0.000000 3.155598 4.003253 2.333004 5.301616 0.000000 4.026650 3.155053 5.307189 2.332896 5.927747 0.000000 2.004741 2.958334 2.371774 2.815141 2.504495 3.645257 0.000000 2.958196 2.005183 2.824526 2.373039 3.635972 2.503882 1.540890 0.000000 2.931246 3.354568 1.398455 4.220235 1.241479 4.978498 1.538341 2.565661 0.000000 3.357153 2.931346 4.225006 1.398376 4.974254 1.241510 2.567320 1.538536 3.937844 0.000000 5.371129 4.720103 1.486433 5.888767 2.752146 6.713631 3.762227 4.231982 2.440168 5.677581 0.000000 4.707472 5.370922 5.886930 1.486407 6.713795 2.752123 4.228543 3.763236 5.676182 2.440226 7.349511 0.000000 2.515821 3.921625 2.677683 2.391195 3.137901 3.921594 1.104472 2.142874 2.163358 2.725756 4.072039 3.734592 0.000000 3.921730 2.515868 2.400389 2.691003 3.913435 3.127642 2.143286 1.104675 2.724093 2.162896 3.736771 4.079557 2.471629 0.000000 6.211164 5.207981 2.060644 6.148346 3.814690 7.026856 4.428696 4.647496 3.318025 6.003420 1.098422 7.557769 4.609440 3.917386 0.000000 5.540113 5.542753 2.132260 6.356560 2.721387 7.404430 4.123309 4.908837 2.726621 6.303108 1.102429 7.790175 4.287781 4.525393 1.817656 0.000000 5.525912 4.484166 2.128859 6.438286 2.751994 6.918076 4.122420 4.480619 2.728436 6.003032 1.102355 7.920870 4.673688 4.104222 1.817278 1.801263 0.000000 5.176594 6.211026 6.144176 2.060539 7.023232 3.814718 4.636564 4.429887 5.997569 3.317970 7.558569 1.098422 3.907065 4.624192 7.724488 7.884893 8.249833 0.000000 5.539899 5.548077 6.345179 2.132106 7.398546 2.727862 4.902569 4.122942 6.295479 2.729358 7.778055 1.102473 4.513719 4.285468 7.871084 8.331106 8.317280 1.817607 0.000000 4.487843 5.517392 6.447325 2.129137 6.931735 2.745767 4.490905 4.124601 6.014395 2.726190 7.931192 1.102303 4.123227 4.680468 8.258217 8.340190 8.419227 1.817226 1.801272 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5083138 0.3919566 0.3354239</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= 137 137 137 137 137 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 3741 NPrTT= 18391 LenC2= 3500 LenP2D= 12114.</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= 138 RedAO= T EigKep= 2.87D-03 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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= 137 137 137 137 137 MxSgAt= 20 MxSgA2= 20.</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">-560.174794380061</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.010255928644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.164538451417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.323685058130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.313429129486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.337444584470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013759526340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.411661778609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074217194139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.418897331117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007235552509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.419182756639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000285425522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.419218402227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035645588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.419218988506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000586279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.419219797313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000808807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.419219817005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.419219818735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.419219818902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.419219818908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.419219818915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-560.419219819</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.409737201068e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.651807635228e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.760197284215e+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=47418554.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77378 IEndB=       77378 NGot=   402653184 MDV=   356577371</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   356577371 LenY=   356557886</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=   9591 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">-4.48471680e-02 -2.11041312e+00 2.24650165e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">35 35 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009618218 0.015682993 0.010676711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008028549 0.013043572 -0.015751264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019789838 -0.014477044 -0.001047466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020055396 -0.014591736 0.004442807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024222743 0.018646399 0.003301995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023414415 0.017581596 -0.009069192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002909665 -0.007308672 0.004489413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000210554 -0.003265780 -0.007226803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012865788 -0.004704471 0.001125360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016399931 -0.002550165 0.007376403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023245037 -0.007279473 -0.008299555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023914265 -0.005267019 0.008385879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003760312 -0.007371847 -0.001519774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004494954 -0.006912377 0.004303886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004045857 -0.005142466 -0.001093370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004979637 0.003823994 0.003699971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003973465 0.005761680 -0.001810320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003879989 -0.004786833 0.002263029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004889273 0.002963185 -0.004624867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003861515 0.006154463 0.000377155</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.024222743</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010416328</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">-560.432433574473</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.432450706669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017132197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.432450635866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000070803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.432450813904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.432450848296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.432450858241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.432450858468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.432450858507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.432450858515</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">-560.432450859</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">5.402629070115e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.631087564222e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.662007183992e+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=47418554.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77378 IEndB=       77378 NGot=   402653184 MDV=   356577371</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   356577371 LenY=   356557886</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=   9591 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="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                     <array dataType="xsd:string" dictRef="x:label" size="138">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="138">-18.832081 -18.831989 -18.786574 -18.786490 -10.057537 -10.057394 -9.999529 -9.999259 -9.968079 -9.968024 -1.034291 -1.033294 -0.957769 -0.957554 -0.810137 -0.752671 -0.711785 -0.697784 -0.658593 -0.616649 -0.529414 -0.524353 -0.487936 -0.476671 -0.468288 -0.438507 -0.434694 -0.425827 -0.422663 -0.398758 -0.394536 -0.373565 -0.371566 -0.358278 -0.346453 -0.330572 -0.326369 -0.282184 -0.280530 -0.264364 -0.259408 -0.254438 -0.254089 -0.245874 -0.244715 -0.084484 -0.082637 -0.061159 -0.053050 0.020241 0.023690 0.032110 0.039651 0.041085 0.063558 0.068715 0.076213 0.101758 0.102212 0.124124 0.124626 0.132011 0.147163 0.153817 0.159089 0.160901 0.169493 0.184426 0.196189 0.216554 0.218427 0.230212 0.241092 0.244140 0.250678 0.267417 0.302200 0.309282 0.314113 0.316829 0.338504 0.358437 0.372171 0.393582 0.405047 0.413157 0.415984 0.430504 0.443453 0.448342 0.472318 0.489346 0.490233 0.496692 0.522953 0.562199 0.589966 0.645661 0.664061 0.671528 0.718145 0.768469 0.777443 0.797861 0.798857 0.817926 0.819268 0.829771 0.850929 0.871086 0.961827 1.011662 1.014192 1.024127 1.026893 1.041082 1.052277 1.086970 1.099090 1.154118 1.248232 1.278160 1.629915 1.643400 1.677969 1.698980 6.509362 7.182781 22.318175 22.444712 22.482719 22.484985 22.540055 22.610721 41.471272 41.478609 41.518637 41.523273</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="138">29.116155 29.116160 29.116544 29.116544 15.956782 15.957153 15.957970 15.957398 15.958561 15.958559 2.486691 2.504106 2.827989 2.830276 1.136169 0.711325 1.039817 1.595950 1.553094 1.539028 1.962156 1.590044 1.362571 1.486967 1.216537 1.389249 1.487330 2.224614 1.481091 1.495555 1.757524 1.435325 1.235187 1.550554 1.328966 2.139116 1.990870 2.222856 2.296931 1.699464 0.839561 0.981061 1.488500 0.773549 2.259604 2.167177 1.492187 2.342250 1.534188 1.116477 1.493308 0.966352 0.918133 0.759500 0.413357 0.663157 0.430367 1.166936 0.987470 1.717794 2.419101 1.577835 1.373769 1.075623 1.337321 1.123209 1.383497 1.610725 2.425504 1.740147 1.671786 1.208938 1.355268 1.771437 1.589454 1.707598 1.554935 1.745386 1.564183 1.742061 1.886123 1.941397 1.448171 1.610684 1.493480 1.156320 1.617057 1.258909 1.939629 1.205005 1.329171 1.986533 2.449433 3.323924 1.682748 2.275392 1.724291 2.638370 2.551370 2.416185 2.558399 2.642374 2.657946 2.632834 2.619522 2.707501 2.719238 2.826818 2.887003 2.831415 2.958110 2.879739 2.659867 2.662924 2.623658 2.564344 2.575774 2.645434 2.682639 3.224489 3.128460 2.826144 5.089439 5.054725 5.344389 5.366004 3.116382 3.347910 57.401091 57.404498 57.390276 57.390273 57.396136 57.371611 105.849469 105.848842 105.842023 105.841375</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.402629070115D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1158.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T19:02:06.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br Br O O O O C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.105434 0.102652 -0.239320 -0.238563 -0.160437 -0.163366 -0.622774 -0.620557 0.337489 0.340312 -0.512498 -0.512431 0.351709 0.356498 0.240072 0.245598 0.252312 0.240412 0.246086 0.251373</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="40">-10.05739 -9.99953 -9.99926 -9.96808 -9.96802 -1.03429 -1.03329 -0.95777 -0.95755 -0.81014 -0.75267 -0.71178 -0.69778 -0.65859 -0.61665 -0.52941 -0.52435 -0.48794 -0.47667 -0.46829 -0.43851 -0.43469 -0.42583 -0.42266 -0.39876 -0.39454 -0.37356 -0.37157 -0.35828 -0.34645 -0.33057 -0.32637 -0.28218 -0.28053 -0.26436 -0.25941 -0.25444 -0.25409 -0.24587 -0.24472</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.08448 -0.08264 -0.06116 -0.05305 0.02024 0.02369 0.03211 0.03965 0.04109 0.06356 0.06871 0.07621 0.10176 0.10221 0.12412 0.12463 0.13201 0.14716 0.15382 0.15909 0.16090 0.16949 0.18443 0.19619 0.21655 0.21843 0.23021 0.24109 0.24414 0.25068 0.26742 0.30220 0.30928 0.31411 0.31683 0.33850 0.35844 0.37217 0.39358 0.40505 0.41316 0.41598 0.43050 0.44345 0.44834 0.47232 0.48935 0.49023 0.49669 0.52295 0.56220 0.58997 0.64566 0.66406 0.67153 0.71814 0.76847 0.77744 0.79786 0.79886 0.81793 0.81927 0.82977 0.85093 0.87109 0.96183 1.01166 1.01419 1.02413 1.02689 1.04108 1.05228 1.08697 1.09909 1.15412 1.24823 1.27816 1.62992 1.64340 1.67797 1.69898 6.50936 7.18278 22.31818 22.44471 22.48272 22.48498 22.54005 22.61072 41.47127 41.47861 41.51864 41.52327</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="138">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="138">-18.83208 -18.83199 -18.78657 -18.78649 -10.05754 -10.05739 -9.99953 -9.99926 -9.96808 -9.96802 -1.03429 -1.03329 -0.95777 -0.95755 -0.81014 -0.75267 -0.71178 -0.69778 -0.65859 -0.61665 -0.52941 -0.52435 -0.48794 -0.47667 -0.46829 -0.43851 -0.43469 -0.42583 -0.42266 -0.39876 -0.39454 -0.37356 -0.37157 -0.35828 -0.34645 -0.33057 -0.32637 -0.28218 -0.28053 -0.26436 -0.25941 -0.25444 -0.25409 -0.24587 -0.24472 -0.08448 -0.08264 -0.06116 -0.05305 0.02024 0.02369 0.03211 0.03965 0.04109 0.06356 0.06871 0.07621 0.10176 0.10221 0.12412 0.12463 0.13201 0.14716 0.15382 0.15909 0.16090 0.16949 0.18443 0.19619 0.21655 0.21843 0.23021 0.24109 0.24414 0.25068 0.26742 0.30220 0.30928 0.31411 0.31683 0.33850 0.35844 0.37217 0.39358 0.40505 0.41316 0.41598 0.43050 0.44345 0.44834 0.47232 0.48935 0.49023 0.49669 0.52295 0.56220 0.58997 0.64566 0.66406 0.67153 0.71814 0.76847 0.77744 0.79786 0.79886 0.81793 0.81927 0.82977 0.85093 0.87109 0.96183 1.01166 1.01419 1.02413 1.02689 1.04108 1.05228 1.08697 1.09909 1.15412 1.24823 1.27816 1.62992 1.64340 1.67797 1.69898 6.50936 7.18278 22.31818 22.44471 22.48272 22.48498 22.54005 22.61072 41.47127 41.47861 41.51864 41.52327</array>
                        <matrix cols="138"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="138">1.21561 0.77399 1.34410 1.05069 1.24973 0.50455 0.26552 0.43892 0.02958 0.02200 0.02636 1.21566 0.77392 1.34014 1.13144 1.17259 0.50214 0.32669 0.38054 0.02941 0.02378 0.02450 1.13240 0.85930 0.95063 0.89472 1.07854 1.13245 1.20331 0.29635 0.32810 0.40457 1.13240 0.85930 0.95063 0.89474 1.07542 1.17077 1.16816 0.29262 0.37359 0.36241 1.13256 0.85909 0.98214 0.85530 1.18473 1.12607 1.05812 0.29877 0.33063 0.35169 1.13256 0.85909 0.98209 0.85543 1.18843 1.08737 1.09317 0.30250 0.33588 0.34327 1.17445 0.81396 0.71694 0.82838 0.87149 0.83010 0.86262 0.14418 0.19676 0.13147 1.17445 0.81396 0.71704 0.82786 0.86936 0.86499 0.82940 0.14238 0.22018 0.11103 1.17463 0.81396 0.80408 0.21309 0.90826 0.77564 0.75056 0.01562 0.06936 0.12169 1.17463 0.81396 0.80418 0.21252 0.90769 0.76321 0.76351 0.01479 0.09625 0.09551 1.17438 0.81433 0.75334 0.67491 0.68512 0.97021 0.97060 0.05787 0.19714 0.19186 1.17438 0.81433 0.75337 0.67485 0.68225 0.97744 0.96622 0.05681 0.19905 0.19085 0.49818 0.15368 0.49821 0.15375 0.51244 0.24991 0.50924 0.24281 0.50900 0.23734 0.51242 0.24985 0.50928 0.24313 0.50896 0.23718</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br Br O O O O C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.078945 0.079181 -0.280373 -0.280051 -0.179103 -0.179791 -0.570347 -0.570646 0.353110 0.353752 -0.489762 -0.489537 0.348133 0.348039 0.237651 0.247950 0.253659 0.237728 0.247593 0.253867</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">-2.15255909e-02 -2.05160413e+00 1.92441377e-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">-0.0547 -5.2147 0.4891</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2378</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.2028 -88.5934 -91.3492</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2746 -12.1752 -0.0869</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.5123 -2.8783 -5.6341 -1.2746 -12.1752 -0.0869</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.2964 -84.4077 10.2045 -0.0941 -85.9474 8.5370 1.8051 -33.3867 1.8803 -6.7966</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2016.5132 -816.6473 -903.5409 -5.9426 -132.1660 -0.0017 5.4029 -3.8585 -10.7022 -483.6564 -533.6741 -259.6448 -3.1046 -24.3707 7.7125</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">-560.4324509</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.861E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.25E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.3287117,-2.1399156,-4.1887961,-0.9476159,-9.0519842,-0.064612</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H8Br2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0215256 -2.0516041 0.1924414</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-0.11141225"
                        y3="1.79956163"
                        z3="1.67872645">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000010457 -0.000001369 -0.000017420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000013861 -0.000005560 0.000020711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000041100 -0.000006806 0.000019865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000034112 0.000021416 -0.000005080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000048435 0.000006955 0.000024920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000064501 0.000053632 -0.000018481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000047100 -0.000026428 -0.000060274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000033381 0.000020792 0.000070435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000034988 0.000016359 -0.000043650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000063130 -0.000080208 0.000012515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000063927 -0.000048884 -0.000022403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000067794 -0.000039263 0.000037404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000022962 -0.000011806 -0.000003910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000019061 -0.000006171 0.000001893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000011836 0.000011284 0.000010596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000019434 0.000022303 0.000010620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000017665 0.000020676 0.000018312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012070 0.000011899 -0.000012719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018645 0.000022663 -0.000017646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000020596 0.000018518 -0.000025689</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.13195308"
                        y3="1.47210525"
                        z3="-1.97885059"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.16116513"
                        y3="-1.11509722"
                        z3="-0.26727857"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.19186615"
                        y3="-0.98941025"
                        z3="0.46864177"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.78283868"
                        y3="0.78170911"
                        z3="0.94042858"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.78007941"
                        y3="0.63254984"
                        z3="-1.10159896"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.37707153"
                        y3="0.14680575"
                        z3="0.65463358"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.38542802"
                        y3="0.03499915"
                        z3="-0.67969575"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.90178467"
                        y3="0.03636185"
                        z3="0.48274736"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.91209868"
                        y3="-0.01653392"
                        z3="-0.496085"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.5961479"
                        y3="-1.39215989"
                        z3="-0.53846583"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.63230149"
                        y3="-1.19150431"
                        z3="0.77476115"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.0305954"
                        y3="-0.68292058"
                        z3="1.29601306"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.05491849"
                        y3="-0.90097176"
                        z3="-1.16449272"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.59539865"
                        y3="-2.32202521"
                        z3="-1.12317095"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.14263385"
                        y3="-1.51538237"
                        z3="0.41101799"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.03465964"
                        y3="-0.55867358"
                        z3="-1.11134812"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.64716453"
                        y3="-1.97886069"
                        z3="1.54051627"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.17058206"
                        y3="-1.50581751"
                        z3="-0.13458359"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.06779745"
                        y3="-0.25333532"
                        z3="1.15588388"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">295.86979999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H8Br2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:20BrBrOOO1O1CCC3C3CCHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103493</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H8Br2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-0.11141"
                        y3="1.79956"
                        z3="1.67873"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.13195"
                        y3="1.47211"
                        z3="-1.97885"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.16117"
                        y3="-1.1151"
                        z3="-0.26728"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.19187"
                        y3="-0.98941"
                        z3="0.46864"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.78284"
                        y3="0.78171"
                        z3="0.94043"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.78008"
                        y3="0.63255"
                        z3="-1.1016"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.37707"
                        y3="0.14681"
                        z3="0.65463"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.38543"
                        y3="0.0350"
                        z3="-0.6797"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.90179"
                        y3="0.03636"
                        z3="0.48275"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.9121"
                        y3="-0.01653"
                        z3="-0.49609"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.59615"
                        y3="-1.39216"
                        z3="-0.53847"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.6323"
                        y3="-1.1915"
                        z3="0.77476"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.0306"
                        y3="-0.68292"
                        z3="1.29601"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.05492"
                        y3="-0.90097"
                        z3="-1.16449"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.5954"
                        y3="-2.32203"
                        z3="-1.12317"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.14263"
                        y3="-1.51538"
                        z3="0.41102"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.03466"
                        y3="-0.55867"
                        z3="-1.11135"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.64717"
                        y3="-1.97886"
                        z3="1.54052"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.17058"
                        y3="-1.50582"
                        z3="-0.13458"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.0678"
                        y3="-0.25334"
                        z3="1.15588"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <formula concise="C 6 H 8 Br 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">295.86979999999994</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/C6H8Br2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:20BrBrOOO1O1CCC3C3CCHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;/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-18803.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=000103493-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=3GB</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">000103493</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">79 79 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000151 0.000047 0.045074 0.013958</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">-4.713428e-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">664.1914798832</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">310</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-0.111412"
                                 y3="1.799562"
                                 z3="1.678726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.131953"
                                 y3="1.472105"
                                 z3="-1.978851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.161165"
                                 y3="-1.115097"
                                 z3="-0.267279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.191866"
                                 y3="-0.98941"
                                 z3="0.468642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.782839"
                                 y3="0.781709"
                                 z3="0.940429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.780079"
                                 y3="0.63255"
                                 z3="-1.101599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.377072"
                                 y3="0.146806"
                                 z3="0.654634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.385428"
                                 y3="0.034999"
                                 z3="-0.679696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.901785"
                                 y3="0.036362"
                                 z3="0.482747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.912099"
                                 y3="-0.016534"
                                 z3="-0.496085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.596148"
                                 y3="-1.39216"
                                 z3="-0.538466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.632301"
                                 y3="-1.191504"
                                 z3="0.774761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.030595"
                                 y3="-0.682921"
                                 z3="1.296013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.054918"
                                 y3="-0.900972"
                                 z3="-1.164493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.595399"
                                 y3="-2.322025"
                                 z3="-1.123171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.142634"
                                 y3="-1.515382"
                                 z3="0.411018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.03466"
                                 y3="-0.558674"
                                 z3="-1.111348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.647165"
                                 y3="-1.978861"
                                 z3="1.540516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.170582"
                                 y3="-1.505818"
                                 z3="-0.134584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.067797"
                                 y3="-0.253335"
                                 z3="1.155884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 8 Br 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">295.86979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8Br2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:20BrBrOOO1O1CCC3C3CCHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 3.680261 0.000000 4.176934 3.706858 0.000000 3.683878 4.177249 4.416589 0.000000 3.155598 4.003254 2.333005 5.301616 0.000000 4.026650 3.155052 5.307189 2.332896 5.927747 0.000000 2.004740 2.958335 2.371774 2.815142 2.504495 3.645258 0.000000 2.958196 2.005183 2.824526 2.373039 3.635973 2.503882 1.540891 0.000000 2.931246 3.354568 1.398454 4.220235 1.241479 4.978498 1.538341 2.565661 0.000000 3.357154 2.931346 4.225006 1.398376 4.974254 1.241510 2.567321 1.538536 3.937845 0.000000 5.371129 4.720103 1.486433 5.888767 2.752146 6.713631 3.762227 4.231983 2.440167 5.677581 0.000000 4.707471 5.370922 5.886929 1.486406 6.713795 2.752123 4.228543 3.763235 5.676181 2.440225 7.349510 0.000000 2.515821 3.921625 2.677683 2.391195 3.137902 3.921594 1.104473 2.142874 2.163359 2.725756 4.072039 3.734591 0.000000 3.921730 2.515868 2.400389 2.691003 3.913435 3.127643 2.143287 1.104675 2.724093 2.162896 3.736771 4.079557 2.471629 0.000000 6.211164 5.207981 2.060644 6.148347 3.814690 7.026856 4.428696 4.647496 3.318025 6.003421 1.098421 7.557769 4.609440 3.917386 0.000000 5.540112 5.542753 2.132260 6.356560 2.721387 7.404430 4.123309 4.908837 2.726620 6.303108 1.102429 7.790175 4.287782 4.525393 1.817656 0.000000 5.525912 4.484166 2.128859 6.438286 2.751994 6.918076 4.122420 4.480619 2.728436 6.003033 1.102355 7.920869 4.673688 4.104222 1.817277 1.801263 0.000000 5.176595 6.211026 6.144177 2.060539 7.023233 3.814718 4.636565 4.429887 5.997570 3.317970 7.558569 1.098423 3.907065 4.624193 7.724489 7.884894 8.249833 0.000000 5.539900 5.548077 6.345179 2.132106 7.398547 2.727863 4.902570 4.122943 6.295479 2.729358 7.778055 1.102474 4.513719 4.285469 7.871084 8.331106 8.317280 1.817607 0.000000 4.487843 5.517391 6.447325 2.129137 6.931735 2.745768 4.490905 4.124601 6.014395 2.726190 7.931191 1.102303 4.123227 4.680468 8.258217 8.340190 8.419227 1.817227 1.801273 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H8Br2O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.240555"
                                 y3="-1.819733"
                                 z3="-1.06472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-0.238515"
                                 y3="1.82919"
                                 z3="-1.051404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.197157"
                                 y3="0.214066"
                                 z3="1.649686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.195115"
                                 y3="-0.248482"
                                 z3="1.633766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.710605"
                                 y3="-1.186128"
                                 z3="-0.144398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.709147"
                                 y3="1.214544"
                                 z3="-0.109143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.338257"
                                 y3="-0.693978"
                                 z3="0.489834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.336568"
                                 y3="0.69127"
                                 z3="0.496232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.872366"
                                 y3="-0.611784"
                                 z3="0.568873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.870754"
                                 y3="0.611147"
                                 z3="0.579591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.650688"
                                 y3="0.414764"
                                 z3="1.887276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.648549"
                                 y3="-0.443325"
                                 z3="1.8766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.03457"
                                 y3="-1.239807"
                                 z3="1.374668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.038973"
                                 y3="1.230709"
                                 z3="1.384083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.701884"
                                 y3="1.074331"
                                 z3="2.764133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.138056"
                                 y3="-0.554173"
                                 z3="2.08472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.110969"
                                 y3="0.886249"
                                 z3="1.003517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.699006"
                                 y3="-1.137705"
                                 z3="2.726202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.123193"
                                 y3="0.521917"
                                 z3="2.118406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.122343"
                                 y3="-0.873108"
                                 z3="0.978893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 8 Br 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">295.86979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8Br2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:20BrBrOOO1O1CCC3C3CCHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5083137 0.3919566 0.3354239</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= 3741 NPrTT= 18391 LenC2= 3500 LenP2D= 12114.</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= 138 RedAO= T EigKep= 2.87D-03 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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= 137 137 137 137 137 MxSgAt= 20 MxSgA2= 20.</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">-560.189277477929</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-559.976114463038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.213163014890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.326915511580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.350801048541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.346479508437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019563996857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.425647452160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079167943723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.432101201162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006453749002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.432431961558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000330760396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.432472527275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040565717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.432473127135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000599860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.432473220130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.432473247439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.432473251093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.432473251432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-560.432473251439</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">-560.432473251</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.402628970104e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.631087587241e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.662007370958e+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=47418778.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77602 IEndB=       77602 NGot=   402653184 MDV=   356577147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   356577147 LenY=   356557662</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=   9591 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 402652842 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=47347376.</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= 9591 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 6.64D-15 1.59D-09 XBig12= 1.53D+02 4.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 6.64D-15 1.59D-09 XBig12= 1.21D+02 3.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 6.64D-15 1.59D-09 XBig12= 5.16D-01 1.54D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 6.64D-15 1.59D-09 XBig12= 4.05D-04 2.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 6.64D-15 1.59D-09 XBig12= 6.79D-08 3.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.64D-15 1.59D-09 XBig12= 6.66D-12 2.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.64D-15 1.59D-09 XBig12= 1.54D-15 5.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 294 with 63 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 105.51 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">112.253 -7.662 99.448 -0.011 -0.099 104.842</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">157.581 -2.749 169.300 0.218 -0.426 203.421</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">PT680.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T19:06:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-18.83208 -18.83200 -18.78658 -18.78649 -10.05754 -10.05740 -9.99953 -9.99926 -9.96808 -9.96803 -1.03429 -1.03330 -0.95777 -0.95756 -0.81013 -0.75267 -0.71178 -0.69778 -0.65859 -0.61665 -0.52941 -0.52435 -0.48794 -0.47667 -0.46829 -0.43851 -0.43469 -0.42583 -0.42266 -0.39876 -0.39454 -0.37356 -0.37156 -0.35828 -0.34645 -0.33057 -0.32637 -0.28218 -0.28053 -0.26436 -0.25940 -0.25443 -0.25409 -0.24587 -0.24472</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.08448 -0.08264 -0.06116 -0.05305 0.02027 0.02370 0.03211 0.03966 0.04106 0.06355 0.06873 0.07622 0.10175 0.10220 0.12412 0.12463 0.13202 0.14717 0.15383 0.15909 0.16091 0.16949 0.18443 0.19619 0.21654 0.21843 0.23021 0.24109 0.24413 0.25068 0.26741 0.30221 0.30928 0.31412 0.31683 0.33851 0.35842 0.37218 0.39361 0.40508 0.41319 0.41598 0.43053 0.44346 0.44840 0.47233 0.48934 0.49021 0.49669 0.52293 0.56219 0.58994 0.64566 0.66406 0.67152 0.71815 0.76846 0.77744 0.79787 0.79885 0.81792 0.81927 0.82978 0.85094 0.87108 0.96183 1.01165 1.01419 1.02413 1.02690 1.04108 1.05228 1.08697 1.09909 1.15411 1.24824 1.27818 1.62990 1.64339 1.67797 1.69898 6.50937 7.18275 22.31817 22.44471 22.48272 22.48499 22.54006 22.61072 41.47127 41.47860 41.51863 41.52327</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br Br O O O O C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">0.078905 0.079239 -0.280356 -0.280042 -0.179084 -0.179749 -0.570296 -0.570638 0.353053 0.353626 -0.489747 -0.489490 0.348124 0.348039 0.237649 0.247944 0.253665 0.237707 0.247587 0.253864</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 Br O O O O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.078905 0.079239 -0.280356 -0.280042 -0.179084 -0.179749 -0.222172 -0.222599 0.353053 0.353626 0.249510 0.249669</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">3.39956966e-04 -1.76135776e-02 2.06069393e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.12253100e+02 -7.66224736e+00 9.94483994e+01 -1.06741955e-02 -9.86012073e-02 1.04841878e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.8920 -0.0006 -0.0006 0.0005 7.1590 9.6226 31.9417 39.5986 40.4448</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="54">31.8481 39.5036 40.3184 70.7603 88.4860 92.8351 96.4595 107.1526 156.9812 158.2011 167.4138 246.3386 249.2221 274.7862 334.4643 346.3852 436.3653 508.7930 635.1896 639.9155 654.7377 730.1420 771.9561 823.5524 846.3673 961.6001 975.1358 1042.0806 1106.5765 1113.8541 1113.9772 1131.7341 1148.7631 1149.4371 1152.8133 1205.7896 1244.4066 1262.8998 1422.2798 1422.5002 1452.8431 1453.0131 1463.0121 1463.3553 1672.2044 1675.9217 3010.3954 3010.6464 3050.4907 3056.6998 3116.4063 3116.6534 3156.7734 3157.0316</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">6.2789 6.5196 6.6311 4.1395 1.5342 1.8516 1.5502 7.4043 4.6669 5.7539 4.8002 9.2082 7.0866 4.7498 6.2054 8.5822 8.0309 8.4524 5.1861 4.7877 6.5084 6.8191 5.1779 6.8382 7.9668 7.0824 6.5111 3.7319 3.8429 1.2620 1.2624 1.7541 1.4085 1.4317 1.7118 1.4504 1.2153 1.7490 1.1621 1.1625 1.0493 1.0493 1.0508 1.0508 11.0808 10.8605 1.0291 1.0291 1.0817 1.0832 1.1052 1.1052 1.1054 1.1054</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0038 0.0060 0.0064 0.0122 0.0071 0.0094 0.0085 0.0501 0.0678 0.0848 0.0793 0.3292 0.2593 0.2113 0.4090 0.6067 0.9010 1.2892 1.2328 1.1551 1.6438 2.1419 1.8180 2.7326 3.3624 3.8585 3.6479 2.3877 2.7725 0.9225 0.9230 1.3237 1.0952 1.1145 1.3404 1.2425 1.1088 1.6435 1.3851 1.3859 1.3049 1.3052 1.3252 1.3258 18.2557 17.9724 5.4949 5.4958 5.9305 5.9631 6.3242 6.3253 6.4900 6.4911</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.8184 0.7249 0.8333 0.9173 0.1376 0.0796 0.0380 0.3872 4.2007 1.9054 5.0862 4.9602 5.4960 5.8677 17.7424 8.6562 12.0306 13.1093 23.0446 4.2655 8.9809 0.0002 45.5266 9.0429 34.2338 60.8830 44.5237 7.2041 328.0380 0.2365 0.4626 147.4545 4.4724 20.1943 44.8258 64.8356 63.4661 3.5839 17.4152 10.6866 15.9354 14.6595 11.4977 13.8220 92.3208 209.9311 38.4527 17.8003 15.1255 0.5495 19.0629 19.3513 11.3752 12.1639</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">35 35 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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                        z3="0.654634"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.385428"
                        y3="0.034999"
                        z3="-0.679696"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.901785"
                        y3="0.036362"
                        z3="0.482747"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.912099"
                        y3="-0.016534"
                        z3="-0.496085"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.596148"
                        y3="-1.39216"
                        z3="-0.538466"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.632301"
                        y3="-1.191504"
                        z3="0.774761"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.030595"
                        y3="-0.682921"
                        z3="1.296013"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.054918"
                        y3="-0.900972"
                        z3="-1.164493"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.595399"
                        y3="-2.322025"
                        z3="-1.123171"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.142634"
                        y3="-1.515382"
                        z3="0.411018"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.03466"
                        y3="-0.558674"
                        z3="-1.111348"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.647165"
                        y3="-1.978861"
                        z3="1.540516"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.170582"
                        y3="-1.505818"
                        z3="-0.134584"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.067797"
                        y3="-0.253335"
                        z3="1.155884"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">295.86979999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H8Br2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:20BrBrOOO1O1CCC3C3CCHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
